******************************************************************************* * 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 23:46:06 21/08/2018 npes = 1 << m_Parallel_get_nproc_from_arg>> set default ne and nk nrank_e = 1 nrank_k = 1 phase/0 2016.01 Revision: 558 -- ORG_Parallel -- @(#)system=linux phaseUnif --- << CPP options defined in the makefile >> -- Parallization: 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) = ../../../../../../data/pseudopotential/Si_ggapbe_nc_01.pp 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 = T 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 ) existing contfiles (= continue files ) not existing 3contfiles (= 3continue files ) not existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_ENERG = ./nfenergy.data , newly opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** contents of the input parameter file : ./nfinp.data structure{ atom_list{ atoms{ #tag element rx ry rz Si 0.12499999998538455 0.12499999998538455 0.12499999998538455 Si 0.12499999998538455 0.6250000000243592 0.6250000000243592 Si 0.6250000000243592 0.12499999998538455 0.6250000000243592 Si 0.6250000000243592 0.6250000000243592 0.12499999998538455 Si 0.8749999999951283 0.3749999999561537 0.3749999999561537 Si 0.8749999999951283 0.8749999999951283 -0.12499999998538455 Si 0.3749999999561537 0.3749999999561537 -0.12499999998538455 Si 0.3749999999561537 0.8749999999951283 0.3749999999561537 } } element_list{ #tag element atomicnumber mass zeta deviation Si 14 51196.4212 0.0 1.83 } unit_cell_type = primitive unit_cell{ a_vector = 10.2631066732 0.0 0.0 b_vector = 0.0 10.2631066732 0.0 c_vector = 0.0 0.0 10.2631066732 } } accuracy{ ksampling{ mesh{ nx = 3 ny = 3 nz = 3 } method = mesh } num_bands = 20 cutoff_wf = 12.5 Hartree cutoff_cd = 50.0 scf_convergence{ delta_total_energy = 1.0E-9 Hartree } force_convergence{ max_force = 5.0E-4 Hartree/Bohr } initial_wavefunctions = matrix_diagon smearing{ method = tetrahedron } ek_convergence{ num_max_iteration = 500 sw_eval_eig_diff = on delta_eigenvalue = 1.e-5 succession = 2 } } postprocessing{ ldos{ layerdos{ normal_axis = 3 } sw_aldos = on sw_layerdos = off } charge{ partial_charge{ Erange_min = -0.5 eV Erange_max = 0.5 eV } } dos{ sw_dos = on method = tetrahedral variance = 1.d-6 nwd_dos_window_width = 10 deltaE_dos = 1.d-4 } } control{ condition = fixed_charge } printoutlevel{ base = 1 parallel_debug = 0 } 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 } } !** !** driver = general !** condition = fixed_charge icond = 2 !** fixed_charge_k_parallel = 0 :0=ALL_AT_ONCE, 1=ONE_BY_ONE !** ekmode = 1 !** fixed_charge_k_parallel = 1 :0=ALL_AT_ONCE, 1=ONE_BY_ONE !** continuation_using_ppdata = 0 !** precision_WFfile = 4 : 8 =DP, 4 =SP !** sw_use_wfred = 0 !** sw_ekzaj = 0 !** cpumax = 86400.00000000 (sec) !** max_iteration = 10000 !** nfstopcheck = 1 !** multiple_replica_mode = 0 !** sw_ekzaj = 0 !** ipriekzaj = 1 !** gmax = 5.0000 !** gmaxp = 10.0000 !** fftsize_factor_gmaxp = 1.0000 !** gmaxp_reduced = 10.0000 tag_succession is not found !** initial_chg = !** neg (=num_bands+num_extra_bands) = 22 !** --- parameters for force_convergence -- !** forccr (=max_force) = 0.50000000D-03 !** force_error_check_mode = OFF !** max_force_edelta_i = 0.50000000D+01 !## evaluating energy before charge construction is 0 !** nonlocal potential in real space : 0 !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** nbztyp_spg = 0 !** il = 1 P !** unit_cell_type = 1 [primitive] <> !** a,b,c,ca,cb,cc = 10.263107 10.263107 10.263107 0.000000 0.000000 0.000000 <> !** avec = 10.263107 0.000000 0.000000 !** bvec = 0.000000 10.263107 0.000000 !** cvec = 0.000000 0.000000 10.263107 !** ucinptype = 1 !** univol = 1081.026969195886 <> !** -- sw_band_symmetry_analysis 0 !** tag_ldos is found !** tag_method is found !** sw_ldos = 1 !** ldos_method = 1 !** sw_aldos = 1 !** crtdst_aldos = 0.6000D+01 !** sw_layerdos = 0 !** slicing_way_winlay = 1 !** deltaz_winlay = 0.5000D+00 !** normal_axis_winlay = 1 !** crtdst_winlay = 0.3500D+01 !** sw_save_ldos_weight = 1 !** sw_cal_ldos = 1 !** sw_dos = 1 !** dos_method = 2 (Gauss_distrib_func= 1,TETRAHEDRON= 2) !** deltaE_dos = 0.1000D-03 !** variance_dos_GaussD = 0.1000D-05 !** dos_smearing_width = 0.1000D-02 !** nwd_dos_window_width = 10 !** dos_subroutine = 5 *** calc_dos_magmom_contrib is set to default, 1 !** sw_charge_rspace = 0 !** charge_filetype = 0 !** charge_title = !** sw_spin_magmom_rspace = 0 !** sw_partial_charge = 0 !** Erange_min (partial_charge_Emin) = -0.0184 (hartree) !** Erange_max (partial_charge_Emax) = 0.0184 (hartree) !** DeltaE (partial_charge_deltaE) = 0.0367 (hartree) !** outputfiletype = 0 !** sw_phonon = 0 !** number of atoms = 8 !** natm2, natm = 8 8 !** aldos switches for all atoms are ON <> !** natm2, natm = 8 8 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si ! ------------ Initial Charge/Magnetic Moment (atomtyp) --- id name ion moment 1 Si 0.000000 0.000000 ! --------------------------------------------- !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.125000 0.125000 0.125000 1.2829 1.2829 1.2829 1 0 1 Si !** 2 0.125000 0.625000 0.625000 1.2829 6.4144 6.4144 1 0 1 Si !** 3 0.625000 0.125000 0.625000 6.4144 1.2829 6.4144 1 0 1 Si !** 4 0.625000 0.625000 0.125000 6.4144 6.4144 1.2829 1 0 1 Si !** 5 0.875000 0.375000 0.375000 8.9802 3.8487 3.8487 1 0 1 Si !** 6 0.875000 0.875000 -0.125000 8.9802 8.9802 -1.2829 1 0 1 Si !** 7 0.375000 0.375000 -0.125000 3.8487 3.8487 -1.2829 1 0 1 Si !** 8 0.375000 0.875000 0.375000 3.8487 8.9802 3.8487 1 0 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 8 1 51196.42120 !** REMARK: npartition_david was set to : 2 !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !* tag_davidson is not found !** max_subspace_size = 88 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_hardpart is set to default, 0 *** sw_mix_charge_with_ekindens is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** use the gradient simplex method for storing the history of charge : 0 !** sw_potential_mixing is set to 0 !** sw_mix_charge_ekindens is turned off !** base_reduction_for_GAMMA = 0 (=default value) <> !** base_symmetrization_for_GAMMA = 0 (=default value) <> !************************************ !** gen_tetramesh_mode is set to 0 !************************************ !** k_sample_mesh = 3 3 3 <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ../../../../../../data/pseudopotential/Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ../nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_ENERG = ./nfenergy.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN_PAW = ../continue_bin_paw.data ngen = 1 igen = 1 jgen = 0 1 0 1 0 1 << rltv, altv >> 0.6122 0.0000 0.0000 10.2631 0.0000 0.0000 0.0000 0.6122 0.0000 0.0000 10.2631 0.0000 0.0000 0.0000 0.6122 0.0000 0.0000 10.2631 -- m_CS_alloc_op_tau -- !! nopr, af = 1 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 ngen_tl = 0 --- SC Symmetry Operations (CARTS, PUCV) --- (in m_CS_gnrt_symm_operators_tl) !! ngen_tl = 0 === Lattice parameters === a ,b ,c = 10.26310667 10.26310667 10.26310667 Bohr alpha,beta,gamma = 90.00000000 90.00000000 90.00000000 degree Bravais lattice: aP Crystallographic point group: C1 1 Space group: P1 -- allocation of napt -- !! natm = 8 nopr+af = 1 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 1 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 2 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 17 17 17 KNXP,KNYP,KNZP = 17 17 17 knxp_reduced, knyp_reduced, knzp_reduced = 17 17 17 --- fft_box_size <> --- WF 36 36 36 CD 36 36 36 !pwBS kg0, kg, kgp = 2301 18277 18277 !pwBS kgp_reduced = 18277 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 18277 !kgp = 18277 !kgp_reduced = 18277 !pwbs ngshell = 248 n_rGpv = 17 17 17 mmdim = 34 34 34 !pwBS: g_list size = 34 34 34 !pwBS: (ngpt_l)s are all decided by using g_list ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 93312 FFT box adjustable dimension = 36 36 36 FFT box real dimension = 36 36 36 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 93312 FFT box adjustable dimension = 36 36 36 FFT box real dimension = 36 36 36 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 93312 FFT box adjustable dimension = 36 36 36 !(init_fft_coef_WF) nl, nm, nn = 36 36 36 !(init_fft_coef_WF) plan_WF(1:2) = 38952368 39939808 !(CDFFT_setup) nl, nm, nn = 36 36 36 !(CDFFT_setup) plan_CD(1:2) = 39957536 39961760 << setkp0_default_n >> !! ill = 1 !! ngen = 1 !! igen, jgen = 1 0 1 0 1 0 1 !! ill, il = 1 1 !! ngen = 1 <<- setkp0_default_n << trmat >> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 !kp kv3 = 27 nspin = 1 ndim_spinor = 1 !Kp nxyz_tetra(1:3) = 3 3 3 === k-points generated or read === ik CARTS BUCS QITG 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0370 2 0.2041 0.0000 0.0000 0.3333 0.0000 0.0000 0.0370 3 0.4081 0.0000 0.0000 0.6667 0.0000 0.0000 0.0370 4 0.0000 0.2041 0.0000 0.0000 0.3333 0.0000 0.0370 5 0.2041 0.2041 0.0000 0.3333 0.3333 0.0000 0.0370 6 0.4081 0.2041 0.0000 0.6667 0.3333 0.0000 0.0370 7 0.0000 0.4081 0.0000 0.0000 0.6667 0.0000 0.0370 8 0.2041 0.4081 0.0000 0.3333 0.6667 0.0000 0.0370 9 0.4081 0.4081 0.0000 0.6667 0.6667 0.0000 0.0370 10 0.0000 0.0000 0.2041 0.0000 0.0000 0.3333 0.0370 11 0.2041 0.0000 0.2041 0.3333 0.0000 0.3333 0.0370 12 0.4081 0.0000 0.2041 0.6667 0.0000 0.3333 0.0370 13 0.0000 0.2041 0.2041 0.0000 0.3333 0.3333 0.0370 14 0.2041 0.2041 0.2041 0.3333 0.3333 0.3333 0.0370 15 0.4081 0.2041 0.2041 0.6667 0.3333 0.3333 0.0370 16 0.0000 0.4081 0.2041 0.0000 0.6667 0.3333 0.0370 17 0.2041 0.4081 0.2041 0.3333 0.6667 0.3333 0.0370 18 0.4081 0.4081 0.2041 0.6667 0.6667 0.3333 0.0370 19 0.0000 0.0000 0.4081 0.0000 0.0000 0.6667 0.0370 20 0.2041 0.0000 0.4081 0.3333 0.0000 0.6667 0.0370 21 0.4081 0.0000 0.4081 0.6667 0.0000 0.6667 0.0370 22 0.0000 0.2041 0.4081 0.0000 0.3333 0.6667 0.0370 23 0.2041 0.2041 0.4081 0.3333 0.3333 0.6667 0.0370 24 0.4081 0.2041 0.4081 0.6667 0.3333 0.6667 0.0370 25 0.0000 0.4081 0.4081 0.0000 0.6667 0.6667 0.0370 26 0.2041 0.4081 0.4081 0.3333 0.6667 0.6667 0.0370 27 0.4081 0.4081 0.4081 0.6667 0.6667 0.6667 0.0370 F_ENERG = ./nfenergy.data , newly opened <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 2301 2301 3318 !# JJT(=sum(iba)) = 61565 MEAN GRV = 4.98848194 !# pwbs kg_gamma = 0 !kp ek_group = 27 !kp kv3_ek = 27 !kp kv3 = 1 !kp nk, kv3, kv3_ek = 1 1 27 !kp 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ! iba( 1) = 2301, nbase( 2301, 1) = 2301 _INCLUDE_EXX_ is defined !!ctrlP naldos_from = 1 <> !!ctrlP naldos_to = 9 <> !!ldos aldos_atoms = 1 2 3 4 5 6 7 8 9 !!ldos naldos_write = 9 !!ldos, dimension of mesh = 36 36 36 !!ldos (ttl(1-6)) = ( 105.3314 105.3314 105.3314 0.0000 0.0000 0.0000) !!ldos (dline(1-2,1-3)) = ,( 0.0000 0.0000)( 0.0000 0.0000)( 0.0000 0.0000) !!ldos *** packuc *** 1( 1.28288833 1.28288833 1.28288833)( 0.12500000 0.12500000 0.12500000) 2( 1.28288833 6.41444167 6.41444167)( 0.12500000 0.62500000 0.62500000) 3( 6.41444167 1.28288833 6.41444167)( 0.62500000 0.12500000 0.62500000) 4( 6.41444167 6.41444167 1.28288833)( 0.62500000 0.62500000 0.12500000) 5( 8.98021834 3.84866500 3.84866500)( 0.87500000 0.37500000 0.37500000) 6( 8.98021834 8.98021834 -1.28288833)( 0.87500000 0.87500000 0.87500000) 7( 3.84866500 3.84866500 -1.28288833)( 0.37500000 0.37500000 0.87500000) 8( 3.84866500 8.98021834 3.84866500)( 0.37500000 0.87500000 0.37500000) !!ldos *** gtwscr *** , wscr = 6.0000000000000000 F_LDOS = ./nfldos.data , newly opened F_POT(nfpp) = ../../../../../../data/pseudopotential/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 = -0.003532915423 !PP TOTAL ENERGY CORRECTION FROM PS = -0.3532915423D-02 !** [asms extension] --- orbital index info --- !* orbital index is not found in PP for it= 1 !** num of orbital index. for it = 1 is 0 !** max_num_orb_index = 0 !** [asms extension] --- orbital index info --- !* orbital index is not found in PP for it= 1 !** num of orbital index. for it = 1 is 0 alf = 2.333333 aamin = 14.000000 ! kg = 18277 newldg = 2517 Ewald sum = -0.335916877611D+02 !PP modnrm = 0 (SKIP) F_CNTN_BIN_in = ./continue_bin.data <> F_CNTN_BIN = ./continue_bin.data , newly opened TOTCH (total charge) = 0.320000000000D+02 F_CHGT_in = ../nfchgt.data , newly opened * total_charge = 0.32000000D+02 <> F_FERMI = ./nfefermi.data , newly opened ------------------------ nk_in_the_process = 1 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 1 1 27 !kp 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ! iba( 1) = 2301, nbase( 2301, 1) = 2301 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 1 0 n_sub_names = 9 num_subroutines_statistics = 6 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 9 m_NLP_betar_dot_PWs 0.37700 1 1 2 7 m_XC_cal_potential 0.14800 1 2 3 2 m_PP_vanderbilt_type 0.11500 2 3 4 5 m_IS_structure_factor 0.04400 1 4 5 4 m_PP_local_part 0.01200 1 5 6 1 m_IS_symm_check_of_pos 0.00100 1 6 <> ---- iteration(total, ionic, electronic) = 1 1 1 ---- ! nmatsz = 257 nmatsz_min = 257 ! gmaxs = 2.50000000 ---- trial 1 ---- ! gmaxs is enlarged ! nmatsz = 341 nmatsz_min = 341 ! gmaxs = 2.62499988 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 341 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.16624D+00 0.13649D+00 0.13649D+00) iteration_electronic = 1 === energy_eigen_values === ik = 1 ( 0.000000 0.000000 0.000000 ) -0.1895213127 -0.0406207055 -0.0406206328 -0.0406206255 -0.0406206228 -0.0406205931 -0.0406205625 0.1287297259 0.1287297301 0.1287297348 0.1287297379 0.1287297498 0.1287297523 0.2404422994 0.2404423017 0.2404423099 0.2689499817 0.2689500022 0.2689500127 0.2689500232 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.31300 99.68 1 1 2 11 betar_dot_WFs (gspace) 0.00900 2.87 1 2 Total cputime of ( 1 )-th iteration 0.31400 / 2.163 (sec.) ---- iteration(total, ionic, electronic) = 2 1 2 ---- <<< 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 8 32 mype = 0 msizemax, natm_redmax = 32 8 !ibsize(=nblocksize_vnonlocal_w) (m_ES_Vnonlocal_W) = 1000 ---- Parameters decided in allocate_matrix of MdDavidson --- -- npartition_david, nblock, np_e = 2 2 22 -- -- ista_e_l, iend_e_l, ielm_e_l -- ( 1) 1 11 11 ( 2) 12 22 11 >> ( 2) :( 0.96897D-02 0.78333D-02 0.40156D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.62600 34.08 3 1 2 16 m_ES_WF_in_Rspace(1) 0.60400 32.88 176 2 3 17 decide_correction_vector 0.60300 32.83 3 3 4 21 evolve_WFs_in_subspace 0.25200 13.72 6 4 5 15 evolve_WFs_in_subspace 0.18000 9.80 1 5 6 13 betar_dot_Psi 0.12100 6.59 5 6 7 14 m_ES_Vnonlocal_W 0.10500 5.72 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.05800 3.16 3 8 9 12 modified_gram_schmidt 0.00600 0.33 1 9 Total cputime of ( 2 )-th iteration 1.83700 / 4.000 (sec.) ---- iteration(total, ionic, electronic) = 3 1 3 ---- >> ( 3) :( 0.86962D-04 0.58867D-04 0.35156D-02) << CPU Time Consumption -- TOP 9 Subroutines ( 3) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.61700 35.06 3 1 2 17 decide_correction_vector 0.59000 33.52 3 2 3 16 m_ES_WF_in_Rspace(1) 0.56500 32.10 176 3 4 21 evolve_WFs_in_subspace 0.22300 12.67 6 4 5 15 evolve_WFs_in_subspace 0.18600 10.57 1 5 6 13 betar_dot_Psi 0.12100 6.87 5 6 7 14 m_ES_Vnonlocal_W 0.08200 4.66 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.04600 2.61 3 8 9 12 modified_gram_schmidt 0.00700 0.40 1 9 Total cputime of ( 3 )-th iteration 1.76000 / 5.760 (sec.) ---- iteration(total, ionic, electronic) = 4 1 4 ---- >> ( 4) :( 0.14311D-05 0.44998D-06 0.24355D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.36900 37.92 110 1 2 15 evolve_WFs_in_subspace 0.19400 19.94 1 2 3 14 m_ES_Vnonlocal_W 0.10900 11.20 4 3 4 13 betar_dot_Psi 0.10800 11.10 5 4 5 23 energy_eigen_values 0.07900 8.12 1 5 6 12 modified_gram_schmidt 0.02000 2.06 1 6 Total cputime of ( 4 )-th iteration 0.97300 / 6.733 (sec.) ---- iteration(total, ionic, electronic) = 5 1 5 ---- >> ( 5) :( 0.32286D-06 0.10394D-06 0.10478D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 1 ( 0.000000 0.000000 0.000000 ) -0.2070653021 -0.0545833189 -0.0545832491 -0.0545832415 -0.0545832365 -0.0545832079 -0.0545831980 0.1274958933 0.1274958979 0.1274959027 0.1274959058 0.1274959173 0.1274959200 0.2323729161 0.2323729202 0.2323729284 0.2591184090 0.2591184232 0.2591184348 0.2591184436 F_ZAJ_in = ./nfzaj.data , newly opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 2 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 2 1 27 !kp 1 0.2041 0.0000 0.0000 0.3333 0.0000 0.0000 ! iba( 1) = 2276, nbase( 2276, 1) = 2477 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 2 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.46900 31.16 132 1 2 9 m_NLP_betar_dot_PWs 0.40600 26.98 1 2 3 15 evolve_WFs_in_subspace 0.18000 11.96 1 3 4 13 betar_dot_Psi 0.12200 8.11 5 4 5 14 m_ES_Vnonlocal_W 0.08500 5.65 4 5 6 23 energy_eigen_values 0.08400 5.58 1 6 7 12 modified_gram_schmidt 0.01900 1.26 1 7 Total cputime of ( 0 )-th iteration 1.50500 / 8.238 (sec.) ---- iteration(total, ionic, electronic) = 6 1 1 ---- ! nmatsz = 284 nmatsz_min = 284 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 284 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.45827D-01 0.36670D-01 0.89448D-01) iteration_electronic = 1 === energy_eigen_values === ik = 2 ( 0.333333 0.000000 0.000000 ) -0.1709718625 -0.1201421164 -0.0301633015 -0.0301632812 -0.0301632730 -0.0301632425 0.0661557818 0.1002997043 0.1002997122 0.1002997243 0.1002997331 0.1460316742 0.1460316794 0.1735644233 0.1947099835 0.1947099884 0.2711020098 0.3057687327 0.3186623009 0.3476225885 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.20800 99.05 1 1 2 11 betar_dot_WFs (gspace) 0.02100 10.00 1 2 Total cputime of ( 1 )-th iteration 0.21000 / 8.448 (sec.) ---- iteration(total, ionic, electronic) = 7 1 2 ---- >> ( 2) :( 0.12500D-01 0.10031D-01 0.45179D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.68900 38.32 176 1 2 20 prepare_Hloc_phi 0.65700 36.54 3 2 3 17 decide_correction_vector 0.56500 31.42 3 3 4 21 evolve_WFs_in_subspace 0.21500 11.96 6 4 5 15 evolve_WFs_in_subspace 0.18900 10.51 1 5 6 13 betar_dot_Psi 0.10600 5.90 5 6 7 14 m_ES_Vnonlocal_W 0.10100 5.62 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.03400 1.89 3 8 9 12 modified_gram_schmidt 0.01900 1.06 1 9 Total cputime of ( 2 )-th iteration 1.79800 / 10.246 (sec.) ---- iteration(total, ionic, electronic) = 8 1 3 ---- >> ( 3) :( 0.10576D-03 0.76263D-04 0.39899D-02) ---- iteration(total, ionic, electronic) = 9 1 4 ---- >> ( 4) :( 0.12023D-05 0.76343D-06 0.35063D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.39500 40.81 110 1 2 15 evolve_WFs_in_subspace 0.18100 18.70 1 2 3 13 betar_dot_Psi 0.10900 11.26 5 3 4 14 m_ES_Vnonlocal_W 0.09700 10.02 4 4 5 23 energy_eigen_values 0.07900 8.16 1 5 6 12 modified_gram_schmidt 0.02000 2.07 1 6 Total cputime of ( 4 )-th iteration 0.96800 / 13.057 (sec.) ---- iteration(total, ionic, electronic) = 10 1 5 ---- >> ( 5) :( 0.12006D-06 0.52938D-07 0.92957D-04) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 2 ( 0.333333 0.000000 0.000000 ) -0.1892527443 -0.1370014202 -0.0501295846 -0.0501295723 -0.0501295594 -0.0501295308 0.0485989040 0.0984839359 0.0984839436 0.0984839556 0.0984839647 0.1434915644 0.1434915693 0.1576947630 0.1885496103 0.1885496153 0.2596789272 0.2954449887 0.3062342163 0.3338635486 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 3 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 3 1 27 !kp 1 0.4081 0.0000 0.0000 0.6667 0.0000 0.0000 ! iba( 1) = 2276, nbase( 2276, 1) = 2729 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 3 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.50200 34.41 132 1 2 9 m_NLP_betar_dot_PWs 0.39200 26.87 1 2 3 15 evolve_WFs_in_subspace 0.18200 12.47 1 3 4 13 betar_dot_Psi 0.12400 8.50 5 4 5 14 m_ES_Vnonlocal_W 0.09500 6.51 4 5 6 23 energy_eigen_values 0.07700 5.28 1 6 7 12 modified_gram_schmidt 0.01900 1.30 1 7 Total cputime of ( 0 )-th iteration 1.45900 / 14.516 (sec.) ---- iteration(total, ionic, electronic) = 11 1 1 ---- ! nmatsz = 284 nmatsz_min = 284 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 284 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.12534D-01 0.10047D-01 0.45162D-01) iteration_electronic = 1 === energy_eigen_values === ik = 3 ( 0.666667 0.000000 0.000000 ) -0.1709718625 -0.1201421164 -0.0301633015 -0.0301632812 -0.0301632730 -0.0301632425 0.0661557818 0.1002997043 0.1002997122 0.1002997243 0.1002997331 0.1460316742 0.1460316794 0.1735644233 0.1947099835 0.1947099884 0.2711020098 0.3057687327 0.3186623009 0.3476225885 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.20900100.00 1 1 2 11 betar_dot_WFs (gspace) 0.02200 10.53 1 2 Total cputime of ( 1 )-th iteration 0.20900 / 14.725 (sec.) ---- iteration(total, ionic, electronic) = 12 1 2 ---- >> ( 2) :( 0.12500D-01 0.10031D-01 0.45179D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.61500 34.94 3 1 2 17 decide_correction_vector 0.57600 32.73 3 2 3 16 m_ES_WF_in_Rspace(1) 0.57200 32.50 176 3 4 21 evolve_WFs_in_subspace 0.22100 12.56 6 4 5 15 evolve_WFs_in_subspace 0.18000 10.23 1 5 6 13 betar_dot_Psi 0.11600 6.59 5 6 7 14 m_ES_Vnonlocal_W 0.09500 5.40 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.07200 4.09 3 8 9 12 modified_gram_schmidt 0.00700 0.40 1 9 Total cputime of ( 2 )-th iteration 1.76000 / 16.485 (sec.) ---- iteration(total, ionic, electronic) = 13 1 3 ---- >> ( 3) :( 0.10576D-03 0.76263D-04 0.39899D-02) ---- iteration(total, ionic, electronic) = 14 1 4 ---- >> ( 4) :( 0.12023D-05 0.76343D-06 0.35063D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.41600 39.62 110 1 2 15 evolve_WFs_in_subspace 0.19300 18.38 1 2 3 13 betar_dot_Psi 0.13000 12.38 5 3 4 14 m_ES_Vnonlocal_W 0.08800 8.38 4 4 5 23 energy_eigen_values 0.07900 7.52 1 5 6 12 modified_gram_schmidt 0.01900 1.81 1 6 Total cputime of ( 4 )-th iteration 1.05000 / 19.277 (sec.) ---- iteration(total, ionic, electronic) = 15 1 5 ---- >> ( 5) :( 0.12006D-06 0.52938D-07 0.92957D-04) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 3 ( 0.666667 0.000000 0.000000 ) -0.1892527443 -0.1370014202 -0.0501295846 -0.0501295723 -0.0501295594 -0.0501295308 0.0485989040 0.0984839359 0.0984839436 0.0984839556 0.0984839647 0.1434915644 0.1434915693 0.1576947630 0.1885496103 0.1885496153 0.2596789272 0.2954449887 0.3062342163 0.3338635486 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 4 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 4 1 27 !kp 1 0.0000 0.2041 0.0000 0.0000 0.3333 0.0000 ! iba( 1) = 2276, nbase( 2276, 1) = 2503 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 4 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.49500 31.43 132 1 2 9 m_NLP_betar_dot_PWs 0.44200 28.06 1 2 3 15 evolve_WFs_in_subspace 0.19500 12.38 1 3 4 13 betar_dot_Psi 0.13900 8.83 5 4 5 14 m_ES_Vnonlocal_W 0.08200 5.21 4 5 6 23 energy_eigen_values 0.06600 4.19 1 6 7 12 modified_gram_schmidt 0.00600 0.38 1 7 Total cputime of ( 0 )-th iteration 1.57500 / 20.852 (sec.) ---- iteration(total, ionic, electronic) = 16 1 1 ---- ! nmatsz = 284 nmatsz_min = 284 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 284 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.12534D-01 0.10047D-01 0.45162D-01) iteration_electronic = 1 === energy_eigen_values === ik = 4 ( 0.000000 0.333333 0.000000 ) -0.1709718625 -0.1201421165 -0.0301633266 -0.0301632820 -0.0301632753 -0.0301632142 0.0661557818 0.1002997008 0.1002997153 0.1002997200 0.1002997380 0.1460316736 0.1460316796 0.1735644232 0.1947099829 0.1947099888 0.2711020104 0.3057687333 0.3186623009 0.3476225688 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.22000 99.55 1 1 2 11 betar_dot_WFs (gspace) 0.02100 9.50 1 2 Total cputime of ( 1 )-th iteration 0.22100 / 21.073 (sec.) ---- iteration(total, ionic, electronic) = 17 1 2 ---- >> ( 2) :( 0.12500D-01 0.10031D-01 0.45179D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.63200 36.24 3 1 2 16 m_ES_WF_in_Rspace(1) 0.59200 33.94 176 2 3 17 decide_correction_vector 0.57600 33.03 3 3 4 21 evolve_WFs_in_subspace 0.20100 11.53 6 4 5 15 evolve_WFs_in_subspace 0.18100 10.38 1 5 6 13 betar_dot_Psi 0.11900 6.82 5 6 7 14 m_ES_Vnonlocal_W 0.08300 4.76 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.04600 2.64 3 8 9 12 modified_gram_schmidt 0.00700 0.40 1 9 Total cputime of ( 2 )-th iteration 1.74400 / 22.817 (sec.) ---- iteration(total, ionic, electronic) = 18 1 3 ---- >> ( 3) :( 0.10576D-03 0.76263D-04 0.39899D-02) ---- iteration(total, ionic, electronic) = 19 1 4 ---- >> ( 4) :( 0.12023D-05 0.76343D-06 0.35063D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.36900 35.55 110 1 2 15 evolve_WFs_in_subspace 0.19400 18.69 1 2 3 13 betar_dot_Psi 0.12900 12.43 5 3 4 14 m_ES_Vnonlocal_W 0.12400 11.95 4 4 5 23 energy_eigen_values 0.08200 7.90 1 5 6 12 modified_gram_schmidt 0.01800 1.73 1 6 Total cputime of ( 4 )-th iteration 1.03800 / 25.651 (sec.) ---- iteration(total, ionic, electronic) = 20 1 5 ---- >> ( 5) :( 0.12201D-06 0.57273D-07 0.96288D-04) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 4 ( 0.000000 0.333333 0.000000 ) -0.1892527443 -0.1370014202 -0.0501296119 -0.0501295698 -0.0501295638 -0.0501295017 0.0485989040 0.0984839323 0.0984839470 0.0984839511 0.0984839696 0.1434915638 0.1434915695 0.1576947629 0.1885496099 0.1885496156 0.2596789278 0.2954449893 0.3062342164 0.3338635287 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 5 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 5 1 27 !kp 1 0.2041 0.2041 0.0000 0.3333 0.3333 0.0000 ! iba( 1) = 2268, nbase( 2268, 1) = 2622 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 5 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.47700 30.50 1 1 2 16 m_ES_WF_in_Rspace(1) 0.46400 29.67 132 2 3 15 evolve_WFs_in_subspace 0.18000 11.51 1 3 4 13 betar_dot_Psi 0.09700 6.20 5 4 5 14 m_ES_Vnonlocal_W 0.08600 5.50 4 5 6 23 energy_eigen_values 0.08000 5.12 1 6 7 12 modified_gram_schmidt 0.00700 0.45 1 7 Total cputime of ( 0 )-th iteration 1.56400 / 27.215 (sec.) ---- iteration(total, ionic, electronic) = 21 1 1 ---- ! nmatsz = 290 nmatsz_min = 290 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 290 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.35032D-01 0.26572D-01 0.73179D-01) iteration_electronic = 1 === energy_eigen_values === ik = 5 ( 0.333333 0.333333 0.000000 ) -0.1544471478 -0.1046311434 -0.1046311010 -0.0642773907 0.0026153916 0.0412378046 0.0412378214 0.0722382879 0.1043138654 0.1043138935 0.1101590973 0.1481341697 0.1514515914 0.1514516450 0.1577913983 0.2180007618 0.3056319795 0.3495557935 0.3495558066 0.3591339866 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.23200 99.57 1 1 2 11 betar_dot_WFs (gspace) 0.02200 9.44 1 2 Total cputime of ( 1 )-th iteration 0.23300 / 27.448 (sec.) ---- iteration(total, ionic, electronic) = 22 1 2 ---- >> ( 2) :( 0.12297D-01 0.10180D-01 0.46955D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.64700 36.41 3 1 2 16 m_ES_WF_in_Rspace(1) 0.58600 32.98 176 2 3 17 decide_correction_vector 0.57800 32.53 3 3 4 21 evolve_WFs_in_subspace 0.20100 11.31 6 4 5 15 evolve_WFs_in_subspace 0.18100 10.19 1 5 6 13 betar_dot_Psi 0.10800 6.08 5 6 7 14 m_ES_Vnonlocal_W 0.08400 4.73 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.03300 1.86 3 8 9 12 modified_gram_schmidt 0.02000 1.13 1 9 Total cputime of ( 2 )-th iteration 1.77700 / 29.225 (sec.) ---- iteration(total, ionic, electronic) = 23 1 3 ---- >> ( 3) :( 0.12170D-03 0.87455D-04 0.44335D-02) ---- iteration(total, ionic, electronic) = 24 1 4 ---- >> ( 4) :( 0.23244D-05 0.11865D-05 0.47345D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.37600 39.33 110 1 2 15 evolve_WFs_in_subspace 0.18500 19.35 1 2 3 13 betar_dot_Psi 0.10900 11.40 5 3 4 14 m_ES_Vnonlocal_W 0.09600 10.04 4 4 5 23 energy_eigen_values 0.09100 9.52 1 5 6 12 modified_gram_schmidt 0.00700 0.73 1 6 Total cputime of ( 4 )-th iteration 0.95600 / 31.971 (sec.) ---- iteration(total, ionic, electronic) = 25 1 5 ---- >> ( 5) :( 0.64003D-06 0.27717D-06 0.21252D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 5 ( 0.333333 0.333333 0.000000 ) -0.1721316120 -0.1228042962 -0.1228042512 -0.0869005376 -0.0161060398 0.0253341602 0.0253341763 0.0702815572 0.0960367168 0.1012863656 0.1012863967 0.1438107815 0.1480787962 0.1480788485 0.1547278545 0.2115705078 0.2905201745 0.3376210894 0.3376211032 0.3441170029 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 6 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 6 1 27 !kp 1 0.4081 0.2041 0.0000 0.6667 0.3333 0.0000 ! iba( 1) = 2268, nbase( 2268, 1) = 2899 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 6 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.47000 30.13 132 1 2 9 m_NLP_betar_dot_PWs 0.47000 30.13 1 2 3 15 evolve_WFs_in_subspace 0.18200 11.67 1 3 4 13 betar_dot_Psi 0.12200 7.82 5 4 5 14 m_ES_Vnonlocal_W 0.09700 6.22 4 5 6 23 energy_eigen_values 0.07500 4.81 1 6 7 12 modified_gram_schmidt 0.00600 0.38 1 7 Total cputime of ( 0 )-th iteration 1.56000 / 33.531 (sec.) ---- iteration(total, ionic, electronic) = 26 1 1 ---- ! nmatsz = 290 nmatsz_min = 290 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 290 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.12308D-01 0.10176D-01 0.46869D-01) iteration_electronic = 1 === energy_eigen_values === ik = 6 ( 0.666667 0.333333 0.000000 ) -0.1544471476 -0.1046311455 -0.1046311007 -0.0642773880 0.0026153861 0.0412377878 0.0412378479 0.0722382885 0.1043138610 0.1043138943 0.1101590918 0.1481341718 0.1514516013 0.1514516298 0.1577914004 0.2180007659 0.3056319828 0.3495557849 0.3495558188 0.3591339908 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.25000100.00 1 1 2 11 betar_dot_WFs (gspace) 0.02200 8.80 1 2 Total cputime of ( 1 )-th iteration 0.25000 / 33.781 (sec.) ---- iteration(total, ionic, electronic) = 27 1 2 ---- >> ( 2) :( 0.12297D-01 0.10180D-01 0.46955D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.65800 37.24 176 1 2 20 prepare_Hloc_phi 0.61700 34.92 3 2 3 17 decide_correction_vector 0.60500 34.24 3 3 4 15 evolve_WFs_in_subspace 0.20100 11.38 1 4 5 21 evolve_WFs_in_subspace 0.20000 11.32 6 5 6 13 betar_dot_Psi 0.12500 7.07 5 6 7 14 m_ES_Vnonlocal_W 0.08300 4.70 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.04600 2.60 3 8 9 12 modified_gram_schmidt 0.00600 0.34 1 9 Total cputime of ( 2 )-th iteration 1.76700 / 35.548 (sec.) ---- iteration(total, ionic, electronic) = 28 1 3 ---- >> ( 3) :( 0.12170D-03 0.87455D-04 0.44335D-02) ---- iteration(total, ionic, electronic) = 29 1 4 ---- >> ( 4) :( 0.23244D-05 0.11865D-05 0.47345D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.37100 38.73 110 1 2 15 evolve_WFs_in_subspace 0.17900 18.68 1 2 3 13 betar_dot_Psi 0.12100 12.63 5 3 4 14 m_ES_Vnonlocal_W 0.09600 10.02 4 4 5 23 energy_eigen_values 0.07400 7.72 1 5 6 12 modified_gram_schmidt 0.01900 1.98 1 6 Total cputime of ( 4 )-th iteration 0.95800 / 38.247 (sec.) ---- iteration(total, ionic, electronic) = 30 1 5 ---- >> ( 5) :( 0.64010D-06 0.27888D-06 0.21534D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 6 ( 0.666667 0.333333 0.000000 ) -0.1721316116 -0.1228042959 -0.1228042537 -0.0869005348 -0.0161060454 0.0253341442 0.0253342018 0.0702815576 0.0960367114 0.1012863638 0.1012863953 0.1438107834 0.1480788053 0.1480788342 0.1547278567 0.2115705120 0.2905201780 0.3376210804 0.3376211157 0.3441170073 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 7 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 7 1 27 !kp 1 0.0000 0.4081 0.0000 0.0000 0.6667 0.0000 ! iba( 1) = 2276, nbase( 2276, 1) = 2759 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 7 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.51900 33.18 132 1 2 9 m_NLP_betar_dot_PWs 0.45300 28.96 1 2 3 15 evolve_WFs_in_subspace 0.18900 12.08 1 3 4 13 betar_dot_Psi 0.12200 7.80 5 4 5 23 energy_eigen_values 0.09800 6.27 1 5 6 14 m_ES_Vnonlocal_W 0.09600 6.14 4 6 7 12 modified_gram_schmidt 0.02200 1.41 1 7 Total cputime of ( 0 )-th iteration 1.56400 / 39.811 (sec.) ---- iteration(total, ionic, electronic) = 31 1 1 ---- ! nmatsz = 284 nmatsz_min = 284 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 284 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.31608D-01 0.20916D-01 0.55790D-01) iteration_electronic = 1 === energy_eigen_values === ik = 7 ( 0.000000 0.666667 0.000000 ) -0.1709718625 -0.1201421165 -0.0301633266 -0.0301632820 -0.0301632753 -0.0301632142 0.0661557818 0.1002997008 0.1002997153 0.1002997200 0.1002997380 0.1460316736 0.1460316796 0.1735644232 0.1947099829 0.1947099888 0.2711020104 0.3057687333 0.3186623009 0.3476225688 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.22200100.00 1 1 2 11 betar_dot_WFs (gspace) 0.00900 4.05 1 2 Total cputime of ( 1 )-th iteration 0.22200 / 40.033 (sec.) ---- iteration(total, ionic, electronic) = 32 1 2 ---- >> ( 2) :( 0.12500D-01 0.10031D-01 0.45179D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.62100 35.63 3 1 2 16 m_ES_WF_in_Rspace(1) 0.61000 35.00 176 2 3 17 decide_correction_vector 0.55700 31.96 3 3 4 21 evolve_WFs_in_subspace 0.20100 11.53 6 4 5 15 evolve_WFs_in_subspace 0.17100 9.81 1 5 6 13 betar_dot_Psi 0.13000 7.46 5 6 7 14 m_ES_Vnonlocal_W 0.10800 6.20 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.04400 2.52 3 8 9 12 modified_gram_schmidt 0.01900 1.09 1 9 Total cputime of ( 2 )-th iteration 1.74300 / 41.776 (sec.) ---- iteration(total, ionic, electronic) = 33 1 3 ---- >> ( 3) :( 0.10576D-03 0.76263D-04 0.39899D-02) ---- iteration(total, ionic, electronic) = 34 1 4 ---- >> ( 4) :( 0.12023D-05 0.76343D-06 0.35063D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.41600 40.55 110 1 2 15 evolve_WFs_in_subspace 0.17900 17.45 1 2 3 13 betar_dot_Psi 0.12600 12.28 5 3 4 14 m_ES_Vnonlocal_W 0.11300 11.01 4 4 5 23 energy_eigen_values 0.09100 8.87 1 5 6 12 modified_gram_schmidt 0.00600 0.58 1 6 Total cputime of ( 4 )-th iteration 1.02600 / 44.526 (sec.) ---- iteration(total, ionic, electronic) = 35 1 5 ---- >> ( 5) :( 0.12201D-06 0.57273D-07 0.96288D-04) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 7 ( 0.000000 0.666667 0.000000 ) -0.1892527443 -0.1370014202 -0.0501296119 -0.0501295698 -0.0501295638 -0.0501295017 0.0485989040 0.0984839323 0.0984839470 0.0984839511 0.0984839696 0.1434915638 0.1434915695 0.1576947629 0.1885496099 0.1885496156 0.2596789278 0.2954449893 0.3062342164 0.3338635287 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 8 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 8 1 27 !kp 1 0.2041 0.4081 0.0000 0.3333 0.6667 0.0000 ! iba( 1) = 2268, nbase( 2268, 1) = 2907 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 8 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.49800 31.22 1 1 2 16 m_ES_WF_in_Rspace(1) 0.41400 25.96 132 2 3 15 evolve_WFs_in_subspace 0.17500 10.97 1 3 4 14 m_ES_Vnonlocal_W 0.10100 6.33 4 4 5 13 betar_dot_Psi 0.10000 6.27 5 5 6 23 energy_eigen_values 0.07800 4.89 1 6 7 12 modified_gram_schmidt 0.00600 0.38 1 7 Total cputime of ( 0 )-th iteration 1.59500 / 46.121 (sec.) ---- iteration(total, ionic, electronic) = 36 1 1 ---- ! nmatsz = 290 nmatsz_min = 290 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 290 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.35032D-01 0.26572D-01 0.73179D-01) iteration_electronic = 1 === energy_eigen_values === ik = 8 ( 0.333333 0.666667 0.000000 ) -0.1544471476 -0.1046311455 -0.1046311007 -0.0642773880 0.0026153861 0.0412377878 0.0412378479 0.0722382885 0.1043138610 0.1043138943 0.1101590918 0.1481341718 0.1514516013 0.1514516298 0.1577914004 0.2180007659 0.3056319828 0.3495557849 0.3495558188 0.3591339908 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.22400100.00 1 1 2 11 betar_dot_WFs (gspace) 0.02200 9.82 1 2 Total cputime of ( 1 )-th iteration 0.22400 / 46.345 (sec.) ---- iteration(total, ionic, electronic) = 37 1 2 ---- >> ( 2) :( 0.12297D-01 0.10180D-01 0.46955D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.60100 34.98 3 1 2 17 decide_correction_vector 0.57000 33.18 3 2 3 16 m_ES_WF_in_Rspace(1) 0.56700 33.00 176 3 4 21 evolve_WFs_in_subspace 0.20200 11.76 6 4 5 15 evolve_WFs_in_subspace 0.16800 9.78 1 5 6 13 betar_dot_Psi 0.13000 7.57 5 6 7 14 m_ES_Vnonlocal_W 0.10600 6.17 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.04600 2.68 3 8 9 12 modified_gram_schmidt 0.00700 0.41 1 9 Total cputime of ( 2 )-th iteration 1.71800 / 48.076 (sec.) ---- iteration(total, ionic, electronic) = 38 1 3 ---- >> ( 3) :( 0.12170D-03 0.87455D-04 0.44335D-02) ---- iteration(total, ionic, electronic) = 39 1 4 ---- >> ( 4) :( 0.23244D-05 0.11865D-05 0.47345D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.39700 40.43 110 1 2 15 evolve_WFs_in_subspace 0.18100 18.43 1 2 3 13 betar_dot_Psi 0.13200 13.44 5 3 4 14 m_ES_Vnonlocal_W 0.08500 8.66 4 4 5 23 energy_eigen_values 0.07800 7.94 1 5 6 12 modified_gram_schmidt 0.00700 0.71 1 6 Total cputime of ( 4 )-th iteration 0.98200 / 50.799 (sec.) ---- iteration(total, ionic, electronic) = 40 1 5 ---- >> ( 5) :( 0.64010D-06 0.27888D-06 0.21534D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 8 ( 0.333333 0.666667 0.000000 ) -0.1721316116 -0.1228042959 -0.1228042537 -0.0869005348 -0.0161060454 0.0253341442 0.0253342018 0.0702815576 0.0960367114 0.1012863638 0.1012863953 0.1438107834 0.1480788053 0.1480788342 0.1547278567 0.2115705120 0.2905201780 0.3376210804 0.3376211157 0.3441170073 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 9 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 9 1 27 !kp 1 0.4081 0.4081 0.0000 0.6667 0.6667 0.0000 ! iba( 1) = 2268, nbase( 2268, 1) = 2992 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 9 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.47300 30.83 1 1 2 16 m_ES_WF_in_Rspace(1) 0.47100 30.70 132 2 3 15 evolve_WFs_in_subspace 0.19400 12.65 1 3 4 13 betar_dot_Psi 0.10800 7.04 5 4 5 23 energy_eigen_values 0.07600 4.95 1 5 6 14 m_ES_Vnonlocal_W 0.07100 4.63 4 6 7 12 modified_gram_schmidt 0.00700 0.46 1 7 Total cputime of ( 0 )-th iteration 1.53400 / 52.333 (sec.) ---- iteration(total, ionic, electronic) = 41 1 1 ---- ! nmatsz = 290 nmatsz_min = 290 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 290 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.12308D-01 0.10176D-01 0.46869D-01) iteration_electronic = 1 === energy_eigen_values === ik = 9 ( 0.666667 0.666667 0.000000 ) -0.1544471478 -0.1046311434 -0.1046311010 -0.0642773907 0.0026153916 0.0412378046 0.0412378214 0.0722382879 0.1043138654 0.1043138935 0.1101590973 0.1481341697 0.1514515914 0.1514516450 0.1577913983 0.2180007618 0.3056319795 0.3495557935 0.3495558066 0.3591339866 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.22700100.00 1 1 2 11 betar_dot_WFs (gspace) 0.02200 9.69 1 2 Total cputime of ( 1 )-th iteration 0.22700 / 52.560 (sec.) ---- iteration(total, ionic, electronic) = 42 1 2 ---- >> ( 2) :( 0.12297D-01 0.10180D-01 0.46955D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.62500 36.11 3 1 2 16 m_ES_WF_in_Rspace(1) 0.61400 35.47 176 2 3 17 decide_correction_vector 0.56500 32.64 3 3 4 21 evolve_WFs_in_subspace 0.20500 11.84 6 4 5 15 evolve_WFs_in_subspace 0.17800 10.28 1 5 6 13 betar_dot_Psi 0.12200 7.05 5 6 7 14 m_ES_Vnonlocal_W 0.08400 4.85 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.03100 1.79 3 8 9 12 modified_gram_schmidt 0.02000 1.16 1 9 Total cputime of ( 2 )-th iteration 1.73100 / 54.291 (sec.) ---- iteration(total, ionic, electronic) = 43 1 3 ---- >> ( 3) :( 0.12170D-03 0.87455D-04 0.44335D-02) ---- iteration(total, ionic, electronic) = 44 1 4 ---- >> ( 4) :( 0.23244D-05 0.11865D-05 0.47345D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.35700 36.54 110 1 2 15 evolve_WFs_in_subspace 0.19700 20.16 1 2 3 13 betar_dot_Psi 0.13300 13.61 5 3 4 23 energy_eigen_values 0.07900 8.09 1 4 5 14 m_ES_Vnonlocal_W 0.06900 7.06 4 5 6 12 modified_gram_schmidt 0.00700 0.72 1 6 Total cputime of ( 4 )-th iteration 0.97700 / 57.039 (sec.) ---- iteration(total, ionic, electronic) = 45 1 5 ---- >> ( 5) :( 0.64003D-06 0.27717D-06 0.21252D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 9 ( 0.666667 0.666667 0.000000 ) -0.1721316120 -0.1228042962 -0.1228042512 -0.0869005376 -0.0161060398 0.0253341602 0.0253341763 0.0702815572 0.0960367168 0.1012863656 0.1012863967 0.1438107815 0.1480787962 0.1480788485 0.1547278545 0.2115705078 0.2905201745 0.3376210894 0.3376211032 0.3441170029 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 10 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 10 1 27 !kp 1 0.0000 0.0000 0.2041 0.0000 0.0000 0.3333 ! iba( 1) = 2276, nbase( 2276, 1) = 2506 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 10 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.46700 30.07 1 1 2 16 m_ES_WF_in_Rspace(1) 0.43800 28.20 132 2 3 15 evolve_WFs_in_subspace 0.18000 11.59 1 3 4 13 betar_dot_Psi 0.13300 8.56 5 4 5 23 energy_eigen_values 0.08200 5.28 1 5 6 14 m_ES_Vnonlocal_W 0.07000 4.51 4 6 7 12 modified_gram_schmidt 0.00600 0.39 1 7 Total cputime of ( 0 )-th iteration 1.55300 / 58.592 (sec.) ---- iteration(total, ionic, electronic) = 46 1 1 ---- ! nmatsz = 284 nmatsz_min = 284 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 284 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.31608D-01 0.20916D-01 0.55790D-01) iteration_electronic = 1 === energy_eigen_values === ik = 10 ( 0.000000 0.000000 0.333333 ) -0.1709718625 -0.1201421166 -0.0301633176 -0.0301632832 -0.0301632704 -0.0301632269 0.0661557818 0.1002997025 0.1002997137 0.1002997228 0.1002997353 0.1460316753 0.1460316774 0.1735644231 0.1947099843 0.1947099872 0.2711020110 0.3057687339 0.3186623011 0.3476225726 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.20800100.00 1 1 2 11 betar_dot_WFs (gspace) 0.02100 10.10 1 2 Total cputime of ( 1 )-th iteration 0.20800 / 58.800 (sec.) ---- iteration(total, ionic, electronic) = 47 1 2 ---- >> ( 2) :( 0.12500D-01 0.10031D-01 0.45179D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.65100 36.47 176 1 2 20 prepare_Hloc_phi 0.62700 35.13 3 2 3 17 decide_correction_vector 0.59500 33.33 3 3 4 21 evolve_WFs_in_subspace 0.20800 11.65 6 4 5 15 evolve_WFs_in_subspace 0.18000 10.08 1 5 6 13 betar_dot_Psi 0.11300 6.33 5 6 7 14 m_ES_Vnonlocal_W 0.08400 4.71 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.04600 2.58 3 8 9 12 modified_gram_schmidt 0.02100 1.18 1 9 Total cputime of ( 2 )-th iteration 1.78500 / 60.585 (sec.) ---- iteration(total, ionic, electronic) = 48 1 3 ---- >> ( 3) :( 0.10576D-03 0.76263D-04 0.39899D-02) ---- iteration(total, ionic, electronic) = 49 1 4 ---- >> ( 4) :( 0.12023D-05 0.76343D-06 0.35063D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.33500 35.08 110 1 2 15 evolve_WFs_in_subspace 0.18100 18.95 1 2 3 13 betar_dot_Psi 0.13100 13.72 5 3 4 14 m_ES_Vnonlocal_W 0.09500 9.95 4 4 5 23 energy_eigen_values 0.06600 6.91 1 5 6 12 modified_gram_schmidt 0.01800 1.88 1 6 Total cputime of ( 4 )-th iteration 0.95500 / 63.289 (sec.) ---- iteration(total, ionic, electronic) = 50 1 5 ---- >> ( 5) :( 0.12092D-06 0.55305D-07 0.95122D-04) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 10 ( 0.000000 0.000000 0.333333 ) -0.1892527443 -0.1370014202 -0.0501296034 -0.0501295686 -0.0501295602 -0.0501295150 0.0485989040 0.0984839342 0.0984839452 0.0984839540 0.0984839668 0.1434915653 0.1434915675 0.1576947630 0.1885496111 0.1885496141 0.2596789283 0.2954449900 0.3062342167 0.3338635332 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 11 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 11 1 27 !kp 1 0.2041 0.0000 0.2041 0.3333 0.0000 0.3333 ! iba( 1) = 2268, nbase( 2268, 1) = 2623 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 11 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.52300 32.61 1 1 2 16 m_ES_WF_in_Rspace(1) 0.49500 30.86 132 2 3 15 evolve_WFs_in_subspace 0.17900 11.16 1 3 4 13 betar_dot_Psi 0.10800 6.73 5 4 5 14 m_ES_Vnonlocal_W 0.09600 5.99 4 5 6 23 energy_eigen_values 0.08100 5.05 1 6 7 12 modified_gram_schmidt 0.01900 1.18 1 7 Total cputime of ( 0 )-th iteration 1.60400 / 64.893 (sec.) ---- iteration(total, ionic, electronic) = 51 1 1 ---- ! nmatsz = 290 nmatsz_min = 290 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 290 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.35032D-01 0.26572D-01 0.73179D-01) iteration_electronic = 1 === energy_eigen_values === ik = 11 ( 0.333333 0.000000 0.333333 ) -0.1544471478 -0.1046311513 -0.1046310935 -0.0642773903 0.0026153916 0.0412378070 0.0412378194 0.0722382871 0.1043138620 0.1043138983 0.1101590970 0.1481341695 0.1514515806 0.1514516549 0.1577913973 0.2180007618 0.3056319826 0.3495557967 0.3495558056 0.3591339873 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.23100 99.57 1 1 2 11 betar_dot_WFs (gspace) 0.02100 9.05 1 2 Total cputime of ( 1 )-th iteration 0.23200 / 65.125 (sec.) ---- iteration(total, ionic, electronic) = 52 1 2 ---- >> ( 2) :( 0.12297D-01 0.10180D-01 0.46955D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.63200 35.81 176 1 2 20 prepare_Hloc_phi 0.63000 35.69 3 2 3 17 decide_correction_vector 0.57700 32.69 3 3 4 21 evolve_WFs_in_subspace 0.20100 11.39 6 4 5 15 evolve_WFs_in_subspace 0.19900 11.27 1 5 6 13 betar_dot_Psi 0.10700 6.06 5 6 7 14 m_ES_Vnonlocal_W 0.08200 4.65 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.03400 1.93 3 8 9 12 modified_gram_schmidt 0.00900 0.51 1 9 Total cputime of ( 2 )-th iteration 1.76500 / 66.890 (sec.) ---- iteration(total, ionic, electronic) = 53 1 3 ---- >> ( 3) :( 0.12170D-03 0.87455D-04 0.44335D-02) ---- iteration(total, ionic, electronic) = 54 1 4 ---- >> ( 4) :( 0.23244D-05 0.11865D-05 0.47345D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.38700 39.25 110 1 2 15 evolve_WFs_in_subspace 0.18400 18.66 1 2 3 13 betar_dot_Psi 0.12100 12.27 5 3 4 23 energy_eigen_values 0.09800 9.94 1 4 5 14 m_ES_Vnonlocal_W 0.07600 7.71 4 5 6 12 modified_gram_schmidt 0.00700 0.71 1 6 Total cputime of ( 4 )-th iteration 0.98600 / 69.662 (sec.) ---- iteration(total, ionic, electronic) = 55 1 5 ---- >> ( 5) :( 0.64002D-06 0.27717D-06 0.21265D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 11 ( 0.333333 0.000000 0.333333 ) -0.1721316119 -0.1228043047 -0.1228042432 -0.0869005371 -0.0161060401 0.0253341639 0.0253341733 0.0702815565 0.0960367165 0.1012863610 0.1012864025 0.1438107813 0.1480787858 0.1480788580 0.1547278538 0.2115705080 0.2905201775 0.3376210923 0.3376211022 0.3441170038 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 12 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 12 1 27 !kp 1 0.4081 0.0000 0.2041 0.6667 0.0000 0.3333 ! iba( 1) = 2268, nbase( 2268, 1) = 2902 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 12 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.49800 31.62 1 1 2 16 m_ES_WF_in_Rspace(1) 0.49700 31.56 132 2 3 15 evolve_WFs_in_subspace 0.19100 12.13 1 3 4 13 betar_dot_Psi 0.10800 6.86 5 4 5 14 m_ES_Vnonlocal_W 0.09700 6.16 4 5 6 23 energy_eigen_values 0.09000 5.71 1 6 7 12 modified_gram_schmidt 0.01900 1.21 1 7 Total cputime of ( 0 )-th iteration 1.57500 / 71.237 (sec.) ---- iteration(total, ionic, electronic) = 56 1 1 ---- ! nmatsz = 290 nmatsz_min = 290 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 290 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.12308D-01 0.10176D-01 0.46869D-01) iteration_electronic = 1 === energy_eigen_values === ik = 12 ( 0.666667 0.000000 0.333333 ) -0.1544471476 -0.1046311489 -0.1046310969 -0.0642773885 0.0026153861 0.0412377834 0.0412378516 0.0722382894 0.1043138558 0.1043138983 0.1101590919 0.1481341721 0.1514515991 0.1514516328 0.1577914017 0.2180007658 0.3056319789 0.3495557840 0.3495558187 0.3591339895 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.23300 99.57 1 1 2 11 betar_dot_WFs (gspace) 0.00900 3.85 1 2 Total cputime of ( 1 )-th iteration 0.23400 / 71.471 (sec.) ---- iteration(total, ionic, electronic) = 57 1 2 ---- >> ( 2) :( 0.12297D-01 0.10180D-01 0.46955D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.62600 35.25 3 1 2 17 decide_correction_vector 0.61200 34.46 3 2 3 16 m_ES_WF_in_Rspace(1) 0.58900 33.16 176 3 4 21 evolve_WFs_in_subspace 0.18600 10.47 6 4 5 15 evolve_WFs_in_subspace 0.18300 10.30 1 5 6 13 betar_dot_Psi 0.12900 7.26 5 6 7 14 m_ES_Vnonlocal_W 0.09700 5.46 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.03300 1.86 3 8 9 12 modified_gram_schmidt 0.01900 1.07 1 9 Total cputime of ( 2 )-th iteration 1.77600 / 73.247 (sec.) ---- iteration(total, ionic, electronic) = 58 1 3 ---- >> ( 3) :( 0.12170D-03 0.87455D-04 0.44335D-02) ---- iteration(total, ionic, electronic) = 59 1 4 ---- >> ( 4) :( 0.23244D-05 0.11865D-05 0.47346D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.33600 34.93 110 1 2 15 evolve_WFs_in_subspace 0.17700 18.40 1 2 3 13 betar_dot_Psi 0.13000 13.51 5 3 4 14 m_ES_Vnonlocal_W 0.09500 9.88 4 4 5 23 energy_eigen_values 0.07300 7.59 1 5 6 12 modified_gram_schmidt 0.01900 1.98 1 6 Total cputime of ( 4 )-th iteration 0.96200 / 75.962 (sec.) ---- iteration(total, ionic, electronic) = 60 1 5 ---- >> ( 5) :( 0.64005D-06 0.27753D-06 0.21327D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 12 ( 0.666667 0.000000 0.333333 ) -0.1721316117 -0.1228042991 -0.1228042499 -0.0869005353 -0.0161060452 0.0253341400 0.0253342052 0.0702815584 0.0960367116 0.1012863587 0.1012863992 0.1438107837 0.1480788031 0.1480788372 0.1547278578 0.2115705118 0.2905201741 0.3376210797 0.3376211154 0.3441170059 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 13 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 13 1 27 !kp 1 0.0000 0.2041 0.2041 0.0000 0.3333 0.3333 ! iba( 1) = 2268, nbase( 2268, 1) = 2660 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 13 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.48300 30.80 1 1 2 16 m_ES_WF_in_Rspace(1) 0.41200 26.28 132 2 3 15 evolve_WFs_in_subspace 0.19600 12.50 1 3 4 13 betar_dot_Psi 0.13600 8.67 5 4 5 14 m_ES_Vnonlocal_W 0.09700 6.19 4 5 6 23 energy_eigen_values 0.09200 5.87 1 6 7 12 modified_gram_schmidt 0.00600 0.38 1 7 Total cputime of ( 0 )-th iteration 1.56800 / 77.531 (sec.) ---- iteration(total, ionic, electronic) = 61 1 1 ---- ! nmatsz = 290 nmatsz_min = 290 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 290 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.12308D-01 0.10176D-01 0.46869D-01) iteration_electronic = 1 === energy_eigen_values === ik = 13 ( 0.000000 0.333333 0.333333 ) -0.1544471481 -0.1046311376 -0.1046311055 -0.0642773922 0.0026153929 0.0412378058 0.0412378167 0.0722382892 0.1043138671 0.1043138911 0.1101590987 0.1481341696 0.1514516001 0.1514516384 0.1577914001 0.2180007610 0.3056319723 0.3495557953 0.3495558008 0.3591339830 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.22100 99.10 1 1 2 11 betar_dot_WFs (gspace) 0.02100 9.42 1 2 Total cputime of ( 1 )-th iteration 0.22300 / 77.753 (sec.) ---- iteration(total, ionic, electronic) = 62 1 2 ---- >> ( 2) :( 0.12297D-01 0.10180D-01 0.46955D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.63500 36.98 176 1 2 20 prepare_Hloc_phi 0.61000 35.53 3 2 3 17 decide_correction_vector 0.56900 33.14 3 3 4 21 evolve_WFs_in_subspace 0.21100 12.29 6 4 5 15 evolve_WFs_in_subspace 0.17200 10.02 1 5 6 13 betar_dot_Psi 0.11700 6.81 5 6 7 14 m_ES_Vnonlocal_W 0.06900 4.02 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.02100 1.22 3 8 9 12 modified_gram_schmidt 0.00600 0.35 1 9 Total cputime of ( 2 )-th iteration 1.71700 / 79.470 (sec.) ---- iteration(total, ionic, electronic) = 63 1 3 ---- >> ( 3) :( 0.12170D-03 0.87455D-04 0.44335D-02) << CPU Time Consumption -- TOP 9 Subroutines ( 3) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.62000 34.95 3 1 2 17 decide_correction_vector 0.61100 34.44 3 2 3 16 m_ES_WF_in_Rspace(1) 0.59100 33.31 176 3 4 15 evolve_WFs_in_subspace 0.20200 11.39 1 4 5 21 evolve_WFs_in_subspace 0.17200 9.70 6 5 6 13 betar_dot_Psi 0.12100 6.82 5 6 7 14 m_ES_Vnonlocal_W 0.08300 4.68 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.03500 1.97 3 8 9 12 modified_gram_schmidt 0.00700 0.39 1 9 Total cputime of ( 3 )-th iteration 1.77400 / 81.244 (sec.) ---- iteration(total, ionic, electronic) = 64 1 4 ---- >> ( 4) :( 0.23244D-05 0.11865D-05 0.47345D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.39600 40.99 110 1 2 15 evolve_WFs_in_subspace 0.18000 18.63 1 2 3 13 betar_dot_Psi 0.12900 13.35 5 3 4 14 m_ES_Vnonlocal_W 0.09600 9.94 4 4 5 23 energy_eigen_values 0.07800 8.07 1 5 6 12 modified_gram_schmidt 0.01900 1.97 1 6 Total cputime of ( 4 )-th iteration 0.96600 / 82.210 (sec.) ---- iteration(total, ionic, electronic) = 65 1 5 ---- >> ( 5) :( 0.64003D-06 0.27717D-06 0.21156D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 13 ( 0.000000 0.333333 0.333333 ) -0.1721316123 -0.1228042901 -0.1228042560 -0.0869005390 -0.0161060384 0.0253341606 0.0253341725 0.0702815584 0.0960367184 0.1012863678 0.1012863937 0.1438107814 0.1480788049 0.1480788422 0.1547278559 0.2115705066 0.2905201675 0.3376210917 0.3376210972 0.3441169993 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 14 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 14 1 27 !kp 1 0.2041 0.2041 0.2041 0.3333 0.3333 0.3333 ! iba( 1) = 2299, nbase( 2299, 1) = 2744 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 14 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.50400 32.04 1 1 2 16 m_ES_WF_in_Rspace(1) 0.38100 24.22 132 2 3 15 evolve_WFs_in_subspace 0.17700 11.25 1 3 4 13 betar_dot_Psi 0.12100 7.69 5 4 5 14 m_ES_Vnonlocal_W 0.10900 6.93 4 5 6 23 energy_eigen_values 0.07900 5.02 1 6 7 12 modified_gram_schmidt 0.01900 1.21 1 7 Total cputime of ( 0 )-th iteration 1.57300 / 83.783 (sec.) ---- iteration(total, ionic, electronic) = 66 1 1 ---- ! nmatsz = 296 nmatsz_min = 296 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 296 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.25763D-01 0.23112D-01 0.73141D-01) iteration_electronic = 1 === energy_eigen_values === ik = 14 ( 0.333333 0.333333 0.333333 ) -0.1378168860 -0.0951362176 -0.0951361427 -0.0951361246 0.0009755772 0.0009755890 0.0009756317 0.0468929215 0.1366719393 0.1366719956 0.1366720171 0.1708511282 0.1708511341 0.1708511456 0.2000576527 0.2000576537 0.3160538824 0.3214475121 0.3214475335 0.3214476062 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.23900 99.58 1 1 2 11 betar_dot_WFs (gspace) 0.00800 3.33 1 2 Total cputime of ( 1 )-th iteration 0.24000 / 84.023 (sec.) ---- iteration(total, ionic, electronic) = 67 1 2 ---- >> ( 2) :( 0.11996D-01 0.10080D-01 0.46807D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.64700 37.12 176 1 2 20 prepare_Hloc_phi 0.60700 34.83 3 2 3 17 decide_correction_vector 0.59000 33.85 3 3 4 21 evolve_WFs_in_subspace 0.21500 12.34 6 4 5 15 evolve_WFs_in_subspace 0.17700 10.15 1 5 6 13 betar_dot_Psi 0.12000 6.88 5 6 7 14 m_ES_Vnonlocal_W 0.08300 4.76 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.03400 1.95 3 8 9 12 modified_gram_schmidt 0.01900 1.09 1 9 Total cputime of ( 2 )-th iteration 1.74300 / 85.766 (sec.) ---- iteration(total, ionic, electronic) = 68 1 3 ---- >> ( 3) :( 0.12873D-03 0.87062D-04 0.44152D-02) ---- iteration(total, ionic, electronic) = 69 1 4 ---- >> ( 4) :( 0.21876D-05 0.14071D-05 0.52574D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.40400 41.56 110 1 2 15 evolve_WFs_in_subspace 0.18000 18.52 1 2 3 13 betar_dot_Psi 0.12300 12.65 5 3 4 14 m_ES_Vnonlocal_W 0.10400 10.70 4 4 5 23 energy_eigen_values 0.09000 9.26 1 5 6 12 modified_gram_schmidt 0.00600 0.62 1 6 Total cputime of ( 4 )-th iteration 0.97200 / 88.496 (sec.) ---- iteration(total, ionic, electronic) = 70 1 5 ---- >> ( 5) :( 0.43162D-05 0.16259D-05 0.42602D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 14 ( 0.333333 0.333333 0.333333 ) -0.1564043943 -0.1153652406 -0.1153651646 -0.1153651462 -0.0101567056 -0.0101566955 -0.0101566613 0.0365706059 0.1304563541 0.1304564062 0.1304564266 0.1670577323 0.1670577383 0.1670577485 0.1955596899 0.1955596905 0.2972385451 0.3078369869 0.3078370073 0.3078370762 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 15 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 15 1 27 !kp 1 0.4081 0.2041 0.2041 0.6667 0.3333 0.3333 ! iba( 1) = 2299, nbase( 2299, 1) = 2908 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 15 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.50900 32.34 1 1 2 16 m_ES_WF_in_Rspace(1) 0.45500 28.91 132 2 3 15 evolve_WFs_in_subspace 0.18900 12.01 1 3 4 13 betar_dot_Psi 0.10900 6.93 5 4 5 14 m_ES_Vnonlocal_W 0.09400 5.97 4 5 6 23 energy_eigen_values 0.07800 4.96 1 6 7 12 modified_gram_schmidt 0.01900 1.21 1 7 Total cputime of ( 0 )-th iteration 1.57400 / 90.069 (sec.) ---- iteration(total, ionic, electronic) = 71 1 1 ---- ! nmatsz = 296 nmatsz_min = 296 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 296 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.11986D-01 0.10076D-01 0.46749D-01) iteration_electronic = 1 === energy_eigen_values === ik = 15 ( 0.666667 0.333333 0.333333 ) -0.1378168853 -0.0951361969 -0.0951361578 -0.0951361321 0.0009755820 0.0009755909 0.0009756307 0.0468929176 0.1366719464 0.1366719875 0.1366720074 0.1708511307 0.1708511356 0.1708511509 0.2000576511 0.2000576568 0.3160538864 0.3214475355 0.3214475474 0.3214475643 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.23000100.00 1 1 2 11 betar_dot_WFs (gspace) 0.00900 3.91 1 2 Total cputime of ( 1 )-th iteration 0.23000 / 90.299 (sec.) ---- iteration(total, ionic, electronic) = 72 1 2 ---- >> ( 2) :( 0.11996D-01 0.10080D-01 0.46807D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.60900 34.98 3 1 2 16 m_ES_WF_in_Rspace(1) 0.59800 34.35 176 2 3 17 decide_correction_vector 0.57500 33.03 3 3 4 21 evolve_WFs_in_subspace 0.20700 11.89 6 4 5 15 evolve_WFs_in_subspace 0.18100 10.40 1 5 6 13 betar_dot_Psi 0.12100 6.95 5 6 7 14 m_ES_Vnonlocal_W 0.09700 5.57 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.04500 2.58 3 8 9 12 modified_gram_schmidt 0.01900 1.09 1 9 Total cputime of ( 2 )-th iteration 1.74100 / 92.041 (sec.) ---- iteration(total, ionic, electronic) = 73 1 3 ---- >> ( 3) :( 0.12873D-03 0.87062D-04 0.44152D-02) ---- iteration(total, ionic, electronic) = 74 1 4 ---- >> ( 4) :( 0.21876D-05 0.14071D-05 0.52574D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.35300 36.17 110 1 2 15 evolve_WFs_in_subspace 0.19100 19.57 1 2 3 13 betar_dot_Psi 0.11100 11.37 5 3 4 14 m_ES_Vnonlocal_W 0.08300 8.50 4 4 5 23 energy_eigen_values 0.07800 7.99 1 5 6 12 modified_gram_schmidt 0.01900 1.95 1 6 Total cputime of ( 4 )-th iteration 0.97600 / 94.768 (sec.) ---- iteration(total, ionic, electronic) = 75 1 5 ---- >> ( 5) :( 0.43162D-05 0.16259D-05 0.42602D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 15 ( 0.666667 0.333333 0.333333 ) -0.1564043936 -0.1153652173 -0.1153651828 -0.1153651534 -0.0101567039 -0.0101566935 -0.0101566587 0.0365706016 0.1304563598 0.1304563988 0.1304564174 0.1670577345 0.1670577397 0.1670577541 0.1955596879 0.1955596941 0.2972385496 0.3078370085 0.3078370211 0.3078370362 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 16 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 16 1 27 !kp 1 0.0000 0.4081 0.2041 0.0000 0.6667 0.3333 ! iba( 1) = 2268, nbase( 2268, 1) = 2922 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 16 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.49200 31.22 1 1 2 16 m_ES_WF_in_Rspace(1) 0.45500 28.87 132 2 3 15 evolve_WFs_in_subspace 0.18200 11.55 1 3 4 13 betar_dot_Psi 0.12000 7.61 5 4 5 14 m_ES_Vnonlocal_W 0.09600 6.09 4 5 6 23 energy_eigen_values 0.07700 4.89 1 6 7 12 modified_gram_schmidt 0.02000 1.27 1 7 Total cputime of ( 0 )-th iteration 1.57600 / 96.344 (sec.) ---- iteration(total, ionic, electronic) = 76 1 1 ---- ! nmatsz = 290 nmatsz_min = 290 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 290 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.30376D-01 0.25082D-01 0.73349D-01) iteration_electronic = 1 === energy_eigen_values === ik = 16 ( 0.000000 0.666667 0.333333 ) -0.1544471474 -0.1046311367 -0.1046311107 -0.0642773865 0.0026153847 0.0412378053 0.0412378335 0.0722382874 0.1043138606 0.1043138959 0.1101590900 0.1481341724 0.1514516085 0.1514516200 0.1577913992 0.2180007664 0.3056319886 0.3495557964 0.3495558135 0.3591339937 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.22600 99.56 1 1 2 11 betar_dot_WFs (gspace) 0.02200 9.69 1 2 Total cputime of ( 1 )-th iteration 0.22700 / 96.571 (sec.) ---- iteration(total, ionic, electronic) = 77 1 2 ---- >> ( 2) :( 0.12297D-01 0.10180D-01 0.46955D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.62000 35.84 3 1 2 17 decide_correction_vector 0.56400 32.60 3 2 3 16 m_ES_WF_in_Rspace(1) 0.56000 32.37 176 3 4 21 evolve_WFs_in_subspace 0.21200 12.25 6 4 5 15 evolve_WFs_in_subspace 0.18000 10.40 1 5 6 13 betar_dot_Psi 0.11000 6.36 5 6 7 14 m_ES_Vnonlocal_W 0.08300 4.80 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.04600 2.66 3 8 9 12 modified_gram_schmidt 0.01800 1.04 1 9 Total cputime of ( 2 )-th iteration 1.73000 / 98.301 (sec.) ---- iteration(total, ionic, electronic) = 78 1 3 ---- >> ( 3) :( 0.12170D-03 0.87455D-04 0.44335D-02) ---- iteration(total, ionic, electronic) = 79 1 4 ---- >> ( 4) :( 0.23244D-05 0.11865D-05 0.47345D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.37700 39.07 110 1 2 15 evolve_WFs_in_subspace 0.19200 19.90 1 2 3 13 betar_dot_Psi 0.10800 11.19 5 3 4 14 m_ES_Vnonlocal_W 0.09300 9.64 4 4 5 23 energy_eigen_values 0.07800 8.08 1 5 6 12 modified_gram_schmidt 0.01800 1.87 1 6 Total cputime of ( 4 )-th iteration 0.96500 / 101.007 (sec.) ---- iteration(total, ionic, electronic) = 80 1 5 ---- >> ( 5) :( 0.64007D-06 0.27793D-06 0.21379D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 16 ( 0.000000 0.666667 0.333333 ) -0.1721316113 -0.1228042870 -0.1228042639 -0.0869005334 -0.0161060469 0.0253341617 0.0253341875 0.0702815565 0.0960367096 0.1012863632 0.1012863970 0.1438107839 0.1480788126 0.1480788243 0.1547278560 0.2115705129 0.2905201833 0.3376210923 0.3376211094 0.3441170101 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 17 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 17 1 27 !kp 1 0.2041 0.4081 0.2041 0.3333 0.6667 0.3333 ! iba( 1) = 2299, nbase( 2299, 1) = 2916 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 17 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.52000 32.89 1 1 2 16 m_ES_WF_in_Rspace(1) 0.46300 29.29 132 2 3 15 evolve_WFs_in_subspace 0.17900 11.32 1 3 4 13 betar_dot_Psi 0.12200 7.72 5 4 5 14 m_ES_Vnonlocal_W 0.08300 5.25 4 5 6 23 energy_eigen_values 0.07800 4.93 1 6 7 12 modified_gram_schmidt 0.00600 0.38 1 7 Total cputime of ( 0 )-th iteration 1.58100 / 102.588 (sec.) ---- iteration(total, ionic, electronic) = 81 1 1 ---- ! nmatsz = 296 nmatsz_min = 296 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 296 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.25763D-01 0.23112D-01 0.73141D-01) iteration_electronic = 1 === energy_eigen_values === ik = 17 ( 0.333333 0.666667 0.333333 ) -0.1378168845 -0.0951362054 -0.0951361598 -0.0951361246 0.0009755805 0.0009755980 0.0009756323 0.0468929148 0.1366719456 0.1366719871 0.1366720035 0.1708511284 0.1708511394 0.1708511444 0.2000576517 0.2000576578 0.3160538910 0.3214475518 0.3214475619 0.3214475652 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.23000100.00 1 1 2 11 betar_dot_WFs (gspace) 0.02200 9.57 1 2 Total cputime of ( 1 )-th iteration 0.23000 / 102.818 (sec.) ---- iteration(total, ionic, electronic) = 82 1 2 ---- >> ( 2) :( 0.11996D-01 0.10080D-01 0.46807D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.63500 35.51 3 1 2 16 m_ES_WF_in_Rspace(1) 0.58900 32.94 176 2 3 17 decide_correction_vector 0.57800 32.33 3 3 4 21 evolve_WFs_in_subspace 0.22700 12.70 6 4 5 15 evolve_WFs_in_subspace 0.17900 10.01 1 5 6 13 betar_dot_Psi 0.12100 6.77 5 6 7 14 m_ES_Vnonlocal_W 0.09800 5.48 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.03300 1.85 3 8 9 12 modified_gram_schmidt 0.02000 1.12 1 9 Total cputime of ( 2 )-th iteration 1.78800 / 104.606 (sec.) ---- iteration(total, ionic, electronic) = 83 1 3 ---- >> ( 3) :( 0.12873D-03 0.87062D-04 0.44152D-02) ---- iteration(total, ionic, electronic) = 84 1 4 ---- >> ( 4) :( 0.21876D-05 0.14071D-05 0.52574D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.40500 40.70 110 1 2 15 evolve_WFs_in_subspace 0.18000 18.09 1 2 3 13 betar_dot_Psi 0.12200 12.26 5 3 4 14 m_ES_Vnonlocal_W 0.11400 11.46 4 4 5 23 energy_eigen_values 0.07700 7.74 1 5 6 12 modified_gram_schmidt 0.01900 1.91 1 6 Total cputime of ( 4 )-th iteration 0.99500 / 107.370 (sec.) ---- iteration(total, ionic, electronic) = 85 1 5 ---- >> ( 5) :( 0.43162D-05 0.16259D-05 0.42602D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 17 ( 0.333333 0.666667 0.333333 ) -0.1564043925 -0.1153652271 -0.1153651835 -0.1153651458 -0.0101567039 -0.0101566876 -0.0101566580 0.0365705985 0.1304563592 0.1304563982 0.1304564131 0.1670577321 0.1670577437 0.1670577480 0.1955596889 0.1955596952 0.2972385541 0.3078370251 0.3078370330 0.3078370376 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 18 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 18 1 27 !kp 1 0.4081 0.4081 0.2041 0.6667 0.6667 0.3333 ! iba( 1) = 2299, nbase( 2299, 1) = 3132 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 18 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.51500 31.71 1 1 2 16 m_ES_WF_in_Rspace(1) 0.44800 27.59 132 2 3 15 evolve_WFs_in_subspace 0.19100 11.76 1 3 4 13 betar_dot_Psi 0.11600 7.14 5 4 5 14 m_ES_Vnonlocal_W 0.09400 5.79 4 5 6 23 energy_eigen_values 0.08000 4.93 1 6 7 12 modified_gram_schmidt 0.00700 0.43 1 7 Total cputime of ( 0 )-th iteration 1.62400 / 108.994 (sec.) ---- iteration(total, ionic, electronic) = 86 1 1 ---- ! nmatsz = 296 nmatsz_min = 296 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 296 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.11986D-01 0.10076D-01 0.46749D-01) iteration_electronic = 1 === energy_eigen_values === ik = 18 ( 0.666667 0.666667 0.333333 ) -0.1378168847 -0.0951361997 -0.0951361572 -0.0951361321 0.0009755829 0.0009755955 0.0009756305 0.0468929155 0.1366719470 0.1366719899 0.1366720003 0.1708511314 0.1708511376 0.1708511454 0.2000576516 0.2000576575 0.3160538898 0.3214475468 0.3214475572 0.3214475641 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.25200100.00 1 1 2 11 betar_dot_WFs (gspace) 0.02600 10.32 1 2 Total cputime of ( 1 )-th iteration 0.25200 / 109.246 (sec.) ---- iteration(total, ionic, electronic) = 87 1 2 ---- >> ( 2) :( 0.11996D-01 0.10080D-01 0.46807D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.60800 34.58 176 1 2 20 prepare_Hloc_phi 0.60600 34.47 3 2 3 17 decide_correction_vector 0.60400 34.36 3 3 4 21 evolve_WFs_in_subspace 0.20000 11.38 6 4 5 15 evolve_WFs_in_subspace 0.18000 10.24 1 5 6 13 betar_dot_Psi 0.13500 7.68 5 6 7 14 m_ES_Vnonlocal_W 0.09500 5.40 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.05900 3.36 3 8 9 12 modified_gram_schmidt 0.02000 1.14 1 9 Total cputime of ( 2 )-th iteration 1.75800 / 111.005 (sec.) ---- iteration(total, ionic, electronic) = 88 1 3 ---- >> ( 3) :( 0.12873D-03 0.87062D-04 0.44152D-02) ---- iteration(total, ionic, electronic) = 89 1 4 ---- >> ( 4) :( 0.21876D-05 0.14071D-05 0.52574D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.40600 41.47 110 1 2 15 evolve_WFs_in_subspace 0.19100 19.51 1 2 3 13 betar_dot_Psi 0.10800 11.03 5 3 4 14 m_ES_Vnonlocal_W 0.08500 8.68 4 4 5 23 energy_eigen_values 0.08300 8.48 1 5 6 12 modified_gram_schmidt 0.01900 1.94 1 6 Total cputime of ( 4 )-th iteration 0.97900 / 113.730 (sec.) ---- iteration(total, ionic, electronic) = 90 1 5 ---- >> ( 5) :( 0.43162D-05 0.16259D-05 0.42602D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 18 ( 0.666667 0.666667 0.333333 ) -0.1564043929 -0.1153652209 -0.1153651808 -0.1153651538 -0.0101567018 -0.0101566901 -0.0101566594 0.0365705993 0.1304563603 0.1304564010 0.1304564104 0.1670577351 0.1670577411 0.1670577497 0.1955596888 0.1955596948 0.2972385528 0.3078370193 0.3078370283 0.3078370378 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 19 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 19 1 27 !kp 1 0.0000 0.0000 0.4081 0.0000 0.0000 0.6667 ! iba( 1) = 2276, nbase( 2276, 1) = 2764 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 19 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.49000 31.15 1 1 2 16 m_ES_WF_in_Rspace(1) 0.43200 27.46 132 2 3 15 evolve_WFs_in_subspace 0.19900 12.65 1 3 4 13 betar_dot_Psi 0.12100 7.69 5 4 5 14 m_ES_Vnonlocal_W 0.08500 5.40 4 5 6 23 energy_eigen_values 0.07700 4.90 1 6 7 12 modified_gram_schmidt 0.00700 0.45 1 7 Total cputime of ( 0 )-th iteration 1.57300 / 115.303 (sec.) ---- iteration(total, ionic, electronic) = 91 1 1 ---- ! nmatsz = 284 nmatsz_min = 284 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 284 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.37829D-01 0.26788D-01 0.65375D-01) iteration_electronic = 1 === energy_eigen_values === ik = 19 ( 0.000000 0.000000 0.666667 ) -0.1709718625 -0.1201421166 -0.0301633176 -0.0301632832 -0.0301632704 -0.0301632269 0.0661557818 0.1002997025 0.1002997137 0.1002997228 0.1002997353 0.1460316753 0.1460316774 0.1735644231 0.1947099843 0.1947099872 0.2711020110 0.3057687339 0.3186623011 0.3476225726 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.22300 99.55 1 1 2 11 betar_dot_WFs (gspace) 0.02200 9.82 1 2 Total cputime of ( 1 )-th iteration 0.22400 / 115.527 (sec.) ---- iteration(total, ionic, electronic) = 92 1 2 ---- >> ( 2) :( 0.12500D-01 0.10031D-01 0.45179D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.64300 36.31 176 1 2 20 prepare_Hloc_phi 0.61300 34.61 3 2 3 17 decide_correction_vector 0.59000 33.31 3 3 4 21 evolve_WFs_in_subspace 0.22500 12.70 6 4 5 15 evolve_WFs_in_subspace 0.19600 11.07 1 5 6 13 betar_dot_Psi 0.12400 7.00 5 6 7 14 m_ES_Vnonlocal_W 0.07100 4.01 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.04700 2.65 3 8 9 12 modified_gram_schmidt 0.00700 0.40 1 9 Total cputime of ( 2 )-th iteration 1.77100 / 117.298 (sec.) ---- iteration(total, ionic, electronic) = 93 1 3 ---- >> ( 3) :( 0.10576D-03 0.76263D-04 0.39899D-02) ---- iteration(total, ionic, electronic) = 94 1 4 ---- >> ( 4) :( 0.12023D-05 0.76343D-06 0.35063D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.39400 41.30 110 1 2 15 evolve_WFs_in_subspace 0.18000 18.87 1 2 3 13 betar_dot_Psi 0.11000 11.53 5 3 4 14 m_ES_Vnonlocal_W 0.09800 10.27 4 4 5 23 energy_eigen_values 0.07800 8.18 1 5 6 12 modified_gram_schmidt 0.01900 1.99 1 6 Total cputime of ( 4 )-th iteration 0.95400 / 120.000 (sec.) ---- iteration(total, ionic, electronic) = 95 1 5 ---- >> ( 5) :( 0.12092D-06 0.55305D-07 0.95122D-04) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 19 ( 0.000000 0.000000 0.666667 ) -0.1892527443 -0.1370014202 -0.0501296034 -0.0501295686 -0.0501295602 -0.0501295150 0.0485989040 0.0984839342 0.0984839452 0.0984839540 0.0984839668 0.1434915653 0.1434915675 0.1576947630 0.1885496111 0.1885496141 0.2596789283 0.2954449900 0.3062342167 0.3338635332 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 20 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 20 1 27 !kp 1 0.2041 0.0000 0.4081 0.3333 0.0000 0.6667 ! iba( 1) = 2268, nbase( 2268, 1) = 2910 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 20 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.51600 32.51 1 1 2 16 m_ES_WF_in_Rspace(1) 0.50100 31.57 132 2 3 15 evolve_WFs_in_subspace 0.18000 11.34 1 3 4 13 betar_dot_Psi 0.09100 5.73 5 4 5 14 m_ES_Vnonlocal_W 0.08200 5.17 4 5 6 23 energy_eigen_values 0.07900 4.98 1 6 7 12 modified_gram_schmidt 0.02100 1.32 1 7 Total cputime of ( 0 )-th iteration 1.58700 / 121.588 (sec.) ---- iteration(total, ionic, electronic) = 96 1 1 ---- ! nmatsz = 290 nmatsz_min = 290 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 290 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.35032D-01 0.26572D-01 0.73179D-01) iteration_electronic = 1 === energy_eigen_values === ik = 20 ( 0.333333 0.000000 0.666667 ) -0.1544471476 -0.1046311489 -0.1046310969 -0.0642773885 0.0026153861 0.0412377834 0.0412378516 0.0722382894 0.1043138558 0.1043138983 0.1101590919 0.1481341721 0.1514515991 0.1514516328 0.1577914017 0.2180007658 0.3056319789 0.3495557840 0.3495558187 0.3591339895 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.21100 99.06 1 1 2 11 betar_dot_WFs (gspace) 0.00800 3.76 1 2 Total cputime of ( 1 )-th iteration 0.21300 / 121.800 (sec.) ---- iteration(total, ionic, electronic) = 97 1 2 ---- >> ( 2) :( 0.12297D-01 0.10180D-01 0.46955D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.62300 35.36 176 1 2 17 decide_correction_vector 0.61600 34.96 3 2 3 20 prepare_Hloc_phi 0.60500 34.34 3 3 4 21 evolve_WFs_in_subspace 0.18800 10.67 6 4 5 15 evolve_WFs_in_subspace 0.17900 10.16 1 5 6 13 betar_dot_Psi 0.12400 7.04 5 6 7 14 m_ES_Vnonlocal_W 0.08200 4.65 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.04500 2.55 3 8 9 12 modified_gram_schmidt 0.02200 1.25 1 9 Total cputime of ( 2 )-th iteration 1.76200 / 123.562 (sec.) ---- iteration(total, ionic, electronic) = 98 1 3 ---- >> ( 3) :( 0.12170D-03 0.87455D-04 0.44335D-02) ---- iteration(total, ionic, electronic) = 99 1 4 ---- >> ( 4) :( 0.23244D-05 0.11865D-05 0.47346D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.36600 37.35 110 1 2 15 evolve_WFs_in_subspace 0.18100 18.47 1 2 3 13 betar_dot_Psi 0.10900 11.12 5 3 4 14 m_ES_Vnonlocal_W 0.09500 9.69 4 4 5 23 energy_eigen_values 0.09300 9.49 1 5 6 12 modified_gram_schmidt 0.00700 0.71 1 6 Total cputime of ( 4 )-th iteration 0.98000 / 126.281 (sec.) ---- iteration(total, ionic, electronic) = 100 1 5 ---- >> ( 5) :( 0.64005D-06 0.27753D-06 0.21327D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 20 ( 0.333333 0.000000 0.666667 ) -0.1721316117 -0.1228042991 -0.1228042499 -0.0869005353 -0.0161060452 0.0253341400 0.0253342052 0.0702815584 0.0960367116 0.1012863587 0.1012863992 0.1438107837 0.1480788031 0.1480788372 0.1547278578 0.2115705118 0.2905201741 0.3376210797 0.3376211154 0.3441170059 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 21 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 21 1 27 !kp 1 0.4081 0.0000 0.4081 0.6667 0.0000 0.6667 ! iba( 1) = 2268, nbase( 2268, 1) = 2999 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 21 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.53000 32.90 1 1 2 16 m_ES_WF_in_Rspace(1) 0.48500 30.11 132 2 3 15 evolve_WFs_in_subspace 0.17800 11.05 1 3 4 13 betar_dot_Psi 0.11900 7.39 5 4 5 14 m_ES_Vnonlocal_W 0.09600 5.96 4 5 6 23 energy_eigen_values 0.07800 4.84 1 6 7 12 modified_gram_schmidt 0.00600 0.37 1 7 Total cputime of ( 0 )-th iteration 1.61100 / 127.892 (sec.) ---- iteration(total, ionic, electronic) = 101 1 1 ---- ! nmatsz = 290 nmatsz_min = 290 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 290 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.12308D-01 0.10176D-01 0.46869D-01) iteration_electronic = 1 === energy_eigen_values === ik = 21 ( 0.666667 0.000000 0.666667 ) -0.1544471478 -0.1046311513 -0.1046310935 -0.0642773903 0.0026153916 0.0412378070 0.0412378194 0.0722382871 0.1043138620 0.1043138983 0.1101590970 0.1481341695 0.1514515806 0.1514516549 0.1577913973 0.2180007618 0.3056319826 0.3495557967 0.3495558056 0.3591339873 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.22700100.00 1 1 2 11 betar_dot_WFs (gspace) 0.00900 3.96 1 2 Total cputime of ( 1 )-th iteration 0.22700 / 128.119 (sec.) ---- iteration(total, ionic, electronic) = 102 1 2 ---- >> ( 2) :( 0.12297D-01 0.10180D-01 0.46955D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.64900 36.94 176 1 2 20 prepare_Hloc_phi 0.62900 35.80 3 2 3 17 decide_correction_vector 0.59400 33.81 3 3 4 21 evolve_WFs_in_subspace 0.20000 11.38 6 4 5 15 evolve_WFs_in_subspace 0.16600 9.45 1 5 6 13 betar_dot_Psi 0.12000 6.83 5 6 7 14 m_ES_Vnonlocal_W 0.08300 4.72 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.05900 3.36 3 8 9 12 modified_gram_schmidt 0.01900 1.08 1 9 Total cputime of ( 2 )-th iteration 1.75700 / 129.876 (sec.) ---- iteration(total, ionic, electronic) = 103 1 3 ---- >> ( 3) :( 0.12170D-03 0.87455D-04 0.44335D-02) << CPU Time Consumption -- TOP 9 Subroutines ( 3) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.67800 36.83 3 1 2 16 m_ES_WF_in_Rspace(1) 0.63000 34.22 176 2 3 17 decide_correction_vector 0.60700 32.97 3 3 4 21 evolve_WFs_in_subspace 0.20400 11.08 6 4 5 15 evolve_WFs_in_subspace 0.18200 9.89 1 5 6 13 betar_dot_Psi 0.12500 6.79 5 6 7 14 m_ES_Vnonlocal_W 0.09400 5.11 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.05900 3.20 3 8 9 12 modified_gram_schmidt 0.02100 1.14 1 9 Total cputime of ( 3 )-th iteration 1.84100 / 131.718 (sec.) ---- iteration(total, ionic, electronic) = 104 1 4 ---- >> ( 4) :( 0.23244D-05 0.11865D-05 0.47345D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.36000 36.47 110 1 2 15 evolve_WFs_in_subspace 0.19700 19.96 1 2 3 13 betar_dot_Psi 0.11100 11.25 5 3 4 14 m_ES_Vnonlocal_W 0.09600 9.73 4 4 5 23 energy_eigen_values 0.07800 7.90 1 5 6 12 modified_gram_schmidt 0.01900 1.93 1 6 Total cputime of ( 4 )-th iteration 0.98700 / 132.704 (sec.) ---- iteration(total, ionic, electronic) = 105 1 5 ---- >> ( 5) :( 0.64002D-06 0.27717D-06 0.21265D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 21 ( 0.666667 0.000000 0.666667 ) -0.1721316119 -0.1228043047 -0.1228042432 -0.0869005371 -0.0161060401 0.0253341639 0.0253341733 0.0702815565 0.0960367165 0.1012863610 0.1012864025 0.1438107813 0.1480787858 0.1480788580 0.1547278538 0.2115705080 0.2905201775 0.3376210923 0.3376211022 0.3441170038 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 22 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 22 1 27 !kp 1 0.0000 0.2041 0.4081 0.0000 0.3333 0.6667 ! iba( 1) = 2268, nbase( 2268, 1) = 2924 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 22 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.53500 32.68 1 1 2 16 m_ES_WF_in_Rspace(1) 0.47100 28.77 132 2 3 15 evolve_WFs_in_subspace 0.18400 11.24 1 3 4 13 betar_dot_Psi 0.12200 7.45 5 4 5 14 m_ES_Vnonlocal_W 0.08700 5.31 4 5 6 23 energy_eigen_values 0.08000 4.89 1 6 7 12 modified_gram_schmidt 0.00600 0.37 1 7 Total cputime of ( 0 )-th iteration 1.63700 / 134.341 (sec.) ---- iteration(total, ionic, electronic) = 106 1 1 ---- ! nmatsz = 290 nmatsz_min = 290 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 290 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.12308D-01 0.10176D-01 0.46869D-01) iteration_electronic = 1 === energy_eigen_values === ik = 22 ( 0.000000 0.333333 0.666667 ) -0.1544471474 -0.1046311367 -0.1046311107 -0.0642773865 0.0026153847 0.0412378053 0.0412378335 0.0722382874 0.1043138606 0.1043138959 0.1101590900 0.1481341724 0.1514516085 0.1514516200 0.1577913992 0.2180007664 0.3056319886 0.3495557964 0.3495558135 0.3591339937 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.21400100.00 1 1 2 11 betar_dot_WFs (gspace) 0.02200 10.28 1 2 Total cputime of ( 1 )-th iteration 0.21400 / 134.555 (sec.) ---- iteration(total, ionic, electronic) = 107 1 2 ---- >> ( 2) :( 0.12297D-01 0.10180D-01 0.46955D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.63700 36.01 3 1 2 16 m_ES_WF_in_Rspace(1) 0.61900 34.99 176 2 3 17 decide_correction_vector 0.58800 33.24 3 3 4 15 evolve_WFs_in_subspace 0.19700 11.14 1 4 5 21 evolve_WFs_in_subspace 0.19000 10.74 6 5 6 13 betar_dot_Psi 0.12000 6.78 5 6 7 14 m_ES_Vnonlocal_W 0.09800 5.54 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.04600 2.60 3 8 9 12 modified_gram_schmidt 0.00700 0.40 1 9 Total cputime of ( 2 )-th iteration 1.76900 / 136.324 (sec.) ---- iteration(total, ionic, electronic) = 108 1 3 ---- >> ( 3) :( 0.12170D-03 0.87455D-04 0.44335D-02) ---- iteration(total, ionic, electronic) = 109 1 4 ---- >> ( 4) :( 0.23244D-05 0.11865D-05 0.47345D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.38800 39.96 110 1 2 15 evolve_WFs_in_subspace 0.19000 19.57 1 2 3 13 betar_dot_Psi 0.12200 12.56 5 3 4 14 m_ES_Vnonlocal_W 0.09700 9.99 4 4 5 23 energy_eigen_values 0.08900 9.17 1 5 6 12 modified_gram_schmidt 0.00600 0.62 1 6 Total cputime of ( 4 )-th iteration 0.97100 / 139.042 (sec.) ---- iteration(total, ionic, electronic) = 110 1 5 ---- >> ( 5) :( 0.64007D-06 0.27793D-06 0.21379D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 22 ( 0.000000 0.333333 0.666667 ) -0.1721316113 -0.1228042870 -0.1228042639 -0.0869005334 -0.0161060469 0.0253341617 0.0253341875 0.0702815565 0.0960367096 0.1012863632 0.1012863970 0.1438107839 0.1480788126 0.1480788243 0.1547278560 0.2115705129 0.2905201833 0.3376210923 0.3376211094 0.3441170101 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 23 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 23 1 27 !kp 1 0.2041 0.2041 0.4081 0.3333 0.3333 0.6667 ! iba( 1) = 2299, nbase( 2299, 1) = 2916 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 23 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.51900 32.32 1 1 2 16 m_ES_WF_in_Rspace(1) 0.44800 27.90 132 2 3 15 evolve_WFs_in_subspace 0.17600 10.96 1 3 4 13 betar_dot_Psi 0.10900 6.79 5 4 5 23 energy_eigen_values 0.07900 4.92 1 5 6 14 m_ES_Vnonlocal_W 0.07000 4.36 4 6 7 12 modified_gram_schmidt 0.00600 0.37 1 7 Total cputime of ( 0 )-th iteration 1.60600 / 140.648 (sec.) ---- iteration(total, ionic, electronic) = 111 1 1 ---- ! nmatsz = 296 nmatsz_min = 296 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 296 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.25763D-01 0.23112D-01 0.73141D-01) iteration_electronic = 1 === energy_eigen_values === ik = 23 ( 0.333333 0.333333 0.666667 ) -0.1378168847 -0.0951361997 -0.0951361572 -0.0951361321 0.0009755829 0.0009755955 0.0009756305 0.0468929155 0.1366719470 0.1366719899 0.1366720003 0.1708511314 0.1708511376 0.1708511454 0.2000576516 0.2000576575 0.3160538898 0.3214475468 0.3214475572 0.3214475641 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.22900100.00 1 1 2 11 betar_dot_WFs (gspace) 0.02100 9.17 1 2 Total cputime of ( 1 )-th iteration 0.22900 / 140.877 (sec.) ---- iteration(total, ionic, electronic) = 112 1 2 ---- >> ( 2) :( 0.11996D-01 0.10080D-01 0.46807D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.60300 34.62 3 1 2 16 m_ES_WF_in_Rspace(1) 0.58700 33.70 176 2 3 17 decide_correction_vector 0.57900 33.24 3 3 4 21 evolve_WFs_in_subspace 0.21600 12.40 6 4 5 15 evolve_WFs_in_subspace 0.17900 10.28 1 5 6 13 betar_dot_Psi 0.12000 6.89 5 6 7 14 m_ES_Vnonlocal_W 0.08500 4.88 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.05900 3.39 3 8 9 12 modified_gram_schmidt 0.00600 0.34 1 9 Total cputime of ( 2 )-th iteration 1.74200 / 142.619 (sec.) ---- iteration(total, ionic, electronic) = 113 1 3 ---- >> ( 3) :( 0.12873D-03 0.87062D-04 0.44152D-02) ---- iteration(total, ionic, electronic) = 114 1 4 ---- >> ( 4) :( 0.21876D-05 0.14071D-05 0.52574D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.38700 38.86 110 1 2 15 evolve_WFs_in_subspace 0.18000 18.07 1 2 3 13 betar_dot_Psi 0.12200 12.25 5 3 4 14 m_ES_Vnonlocal_W 0.08400 8.43 4 4 5 23 energy_eigen_values 0.08000 8.03 1 5 6 12 modified_gram_schmidt 0.02000 2.01 1 6 Total cputime of ( 4 )-th iteration 0.99600 / 145.383 (sec.) ---- iteration(total, ionic, electronic) = 115 1 5 ---- >> ( 5) :( 0.43162D-05 0.16259D-05 0.42602D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 23 ( 0.333333 0.333333 0.666667 ) -0.1564043929 -0.1153652209 -0.1153651808 -0.1153651538 -0.0101567018 -0.0101566901 -0.0101566594 0.0365705993 0.1304563603 0.1304564010 0.1304564104 0.1670577351 0.1670577411 0.1670577497 0.1955596888 0.1955596948 0.2972385528 0.3078370193 0.3078370283 0.3078370378 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 24 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 24 1 27 !kp 1 0.4081 0.2041 0.4081 0.6667 0.3333 0.6667 ! iba( 1) = 2299, nbase( 2299, 1) = 3134 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 24 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.51400 32.51 1 1 2 16 m_ES_WF_in_Rspace(1) 0.47700 30.17 132 2 3 15 evolve_WFs_in_subspace 0.18700 11.83 1 3 4 13 betar_dot_Psi 0.13200 8.35 5 4 5 23 energy_eigen_values 0.09000 5.69 1 5 6 14 m_ES_Vnonlocal_W 0.08300 5.25 4 6 7 12 modified_gram_schmidt 0.00700 0.44 1 7 Total cputime of ( 0 )-th iteration 1.58100 / 146.964 (sec.) ---- iteration(total, ionic, electronic) = 116 1 1 ---- ! nmatsz = 296 nmatsz_min = 296 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 296 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.11986D-01 0.10076D-01 0.46749D-01) iteration_electronic = 1 === energy_eigen_values === ik = 24 ( 0.666667 0.333333 0.666667 ) -0.1378168845 -0.0951362054 -0.0951361598 -0.0951361246 0.0009755805 0.0009755980 0.0009756323 0.0468929148 0.1366719456 0.1366719871 0.1366720035 0.1708511284 0.1708511394 0.1708511444 0.2000576517 0.2000576578 0.3160538910 0.3214475518 0.3214475619 0.3214475652 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.23100100.00 1 1 2 11 betar_dot_WFs (gspace) 0.00900 3.90 1 2 Total cputime of ( 1 )-th iteration 0.23100 / 147.195 (sec.) ---- iteration(total, ionic, electronic) = 117 1 2 ---- >> ( 2) :( 0.11996D-01 0.10080D-01 0.46807D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.62900 36.09 3 1 2 16 m_ES_WF_in_Rspace(1) 0.60000 34.42 176 2 3 17 decide_correction_vector 0.57700 33.10 3 3 4 21 evolve_WFs_in_subspace 0.19900 11.42 6 4 5 15 evolve_WFs_in_subspace 0.18000 10.33 1 5 6 13 betar_dot_Psi 0.11400 6.54 5 6 7 14 m_ES_Vnonlocal_W 0.08200 4.70 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.04500 2.58 3 8 9 12 modified_gram_schmidt 0.01900 1.09 1 9 Total cputime of ( 2 )-th iteration 1.74300 / 148.939 (sec.) ---- iteration(total, ionic, electronic) = 118 1 3 ---- >> ( 3) :( 0.12873D-03 0.87062D-04 0.44152D-02) ---- iteration(total, ionic, electronic) = 119 1 4 ---- >> ( 4) :( 0.21876D-05 0.14071D-05 0.52574D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.34800 35.55 110 1 2 15 evolve_WFs_in_subspace 0.18000 18.39 1 2 3 13 betar_dot_Psi 0.11100 11.34 5 3 4 14 m_ES_Vnonlocal_W 0.09700 9.91 4 4 5 23 energy_eigen_values 0.07900 8.07 1 5 6 12 modified_gram_schmidt 0.01800 1.84 1 6 Total cputime of ( 4 )-th iteration 0.97900 / 151.671 (sec.) ---- iteration(total, ionic, electronic) = 120 1 5 ---- >> ( 5) :( 0.43162D-05 0.16259D-05 0.42602D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 24 ( 0.666667 0.333333 0.666667 ) -0.1564043925 -0.1153652271 -0.1153651835 -0.1153651458 -0.0101567039 -0.0101566876 -0.0101566580 0.0365705985 0.1304563592 0.1304563982 0.1304564131 0.1670577321 0.1670577437 0.1670577480 0.1955596889 0.1955596952 0.2972385541 0.3078370251 0.3078370330 0.3078370376 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 25 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 25 1 27 !kp 1 0.0000 0.4081 0.4081 0.0000 0.6667 0.6667 ! iba( 1) = 2268, nbase( 2268, 1) = 3031 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 25 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.50300 31.56 1 1 2 16 m_ES_WF_in_Rspace(1) 0.46000 28.86 132 2 3 15 evolve_WFs_in_subspace 0.17900 11.23 1 3 4 13 betar_dot_Psi 0.13600 8.53 5 4 5 14 m_ES_Vnonlocal_W 0.09400 5.90 4 5 6 23 energy_eigen_values 0.08300 5.21 1 6 7 12 modified_gram_schmidt 0.00600 0.38 1 7 Total cputime of ( 0 )-th iteration 1.59400 / 153.265 (sec.) ---- iteration(total, ionic, electronic) = 121 1 1 ---- ! nmatsz = 290 nmatsz_min = 290 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 290 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.30376D-01 0.25082D-01 0.73349D-01) iteration_electronic = 1 === energy_eigen_values === ik = 25 ( 0.000000 0.666667 0.666667 ) -0.1544471481 -0.1046311376 -0.1046311055 -0.0642773922 0.0026153929 0.0412378058 0.0412378167 0.0722382892 0.1043138671 0.1043138911 0.1101590987 0.1481341696 0.1514516001 0.1514516384 0.1577914001 0.2180007610 0.3056319723 0.3495557953 0.3495558008 0.3591339830 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.22600100.00 1 1 2 11 betar_dot_WFs (gspace) 0.02100 9.29 1 2 Total cputime of ( 1 )-th iteration 0.22600 / 153.491 (sec.) ---- iteration(total, ionic, electronic) = 122 1 2 ---- >> ( 2) :( 0.12297D-01 0.10180D-01 0.46955D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.63400 36.27 3 1 2 16 m_ES_WF_in_Rspace(1) 0.62200 35.58 176 2 3 17 decide_correction_vector 0.55100 31.52 3 3 4 21 evolve_WFs_in_subspace 0.20900 11.96 6 4 5 15 evolve_WFs_in_subspace 0.19500 11.16 1 5 6 13 betar_dot_Psi 0.11000 6.29 5 6 7 14 m_ES_Vnonlocal_W 0.08500 4.86 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.03200 1.83 3 8 9 12 modified_gram_schmidt 0.01900 1.09 1 9 Total cputime of ( 2 )-th iteration 1.74800 / 155.239 (sec.) ---- iteration(total, ionic, electronic) = 123 1 3 ---- >> ( 3) :( 0.12170D-03 0.87455D-04 0.44335D-02) ---- iteration(total, ionic, electronic) = 124 1 4 ---- >> ( 4) :( 0.23244D-05 0.11865D-05 0.47345D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.38400 38.63 110 1 2 15 evolve_WFs_in_subspace 0.19300 19.42 1 2 3 13 betar_dot_Psi 0.11800 11.87 5 3 4 14 m_ES_Vnonlocal_W 0.08200 8.25 4 4 5 23 energy_eigen_values 0.07900 7.95 1 5 6 12 modified_gram_schmidt 0.01900 1.91 1 6 Total cputime of ( 4 )-th iteration 0.99400 / 157.970 (sec.) ---- iteration(total, ionic, electronic) = 125 1 5 ---- >> ( 5) :( 0.64003D-06 0.27717D-06 0.21156D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 25 ( 0.000000 0.666667 0.666667 ) -0.1721316123 -0.1228042901 -0.1228042560 -0.0869005390 -0.0161060384 0.0253341606 0.0253341725 0.0702815584 0.0960367184 0.1012863678 0.1012863937 0.1438107814 0.1480788049 0.1480788422 0.1547278559 0.2115705066 0.2905201675 0.3376210917 0.3376210972 0.3441169993 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 26 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 26 1 27 !kp 1 0.2041 0.4081 0.4081 0.3333 0.6667 0.6667 ! iba( 1) = 2299, nbase( 2299, 1) = 3142 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 26 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.52900 33.23 1 1 2 16 m_ES_WF_in_Rspace(1) 0.45100 28.33 132 2 3 15 evolve_WFs_in_subspace 0.18200 11.43 1 3 4 13 betar_dot_Psi 0.10700 6.72 5 4 5 14 m_ES_Vnonlocal_W 0.09500 5.97 4 5 6 23 energy_eigen_values 0.07800 4.90 1 6 7 12 modified_gram_schmidt 0.00700 0.44 1 7 Total cputime of ( 0 )-th iteration 1.59200 / 159.562 (sec.) ---- iteration(total, ionic, electronic) = 126 1 1 ---- ! nmatsz = 296 nmatsz_min = 296 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 296 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.25763D-01 0.23112D-01 0.73141D-01) iteration_electronic = 1 === energy_eigen_values === ik = 26 ( 0.333333 0.666667 0.666667 ) -0.1378168853 -0.0951361969 -0.0951361578 -0.0951361321 0.0009755820 0.0009755909 0.0009756307 0.0468929176 0.1366719464 0.1366719875 0.1366720074 0.1708511307 0.1708511356 0.1708511509 0.2000576511 0.2000576568 0.3160538864 0.3214475355 0.3214475474 0.3214475643 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.22900 94.63 1 1 2 11 betar_dot_WFs (gspace) 0.00900 3.72 1 2 Total cputime of ( 1 )-th iteration 0.24200 / 159.804 (sec.) ---- iteration(total, ionic, electronic) = 127 1 2 ---- >> ( 2) :( 0.11996D-01 0.10080D-01 0.46807D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 20 prepare_Hloc_phi 0.61100 34.93 3 1 2 16 m_ES_WF_in_Rspace(1) 0.59500 34.02 176 2 3 17 decide_correction_vector 0.58900 33.68 3 3 4 21 evolve_WFs_in_subspace 0.21500 12.29 6 4 5 15 evolve_WFs_in_subspace 0.19200 10.98 1 5 6 13 betar_dot_Psi 0.12200 6.98 5 6 7 14 m_ES_Vnonlocal_W 0.08400 4.80 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.03300 1.89 3 8 9 12 modified_gram_schmidt 0.00700 0.40 1 9 Total cputime of ( 2 )-th iteration 1.74900 / 161.553 (sec.) ---- iteration(total, ionic, electronic) = 128 1 3 ---- >> ( 3) :( 0.12873D-03 0.87062D-04 0.44152D-02) ---- iteration(total, ionic, electronic) = 129 1 4 ---- >> ( 4) :( 0.21876D-05 0.14071D-05 0.52574D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.35700 36.88 110 1 2 15 evolve_WFs_in_subspace 0.17200 17.77 1 2 3 13 betar_dot_Psi 0.12100 12.50 5 3 4 14 m_ES_Vnonlocal_W 0.09700 10.02 4 4 5 23 energy_eigen_values 0.07700 7.95 1 5 6 12 modified_gram_schmidt 0.00700 0.72 1 6 Total cputime of ( 4 )-th iteration 0.96800 / 164.321 (sec.) ---- iteration(total, ionic, electronic) = 130 1 5 ---- >> ( 5) :( 0.43162D-05 0.16259D-05 0.42602D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 26 ( 0.333333 0.666667 0.666667 ) -0.1564043936 -0.1153652173 -0.1153651828 -0.1153651534 -0.0101567039 -0.0101566935 -0.0101566587 0.0365706016 0.1304563598 0.1304563988 0.1304564174 0.1670577345 0.1670577397 0.1670577541 0.1955596879 0.1955596941 0.2972385496 0.3078370085 0.3078370211 0.3078370362 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 ------------------------ nk_in_the_process = 27 iteration_electronic = 0 !kp nk, kv3, kv3_ek = 27 1 27 !kp 1 0.4081 0.4081 0.4081 0.6667 0.6667 0.6667 ! iba( 1) = 2299, nbase( 2299, 1) = 3318 !! icond, nk_in_the_process, first_kpoint_in_this_job = 2 27 0 << CPU Time Consumption -- TOP 7 Subroutines ( 0) >> no id subroutine name time(sec) r(%) count no(2) 1 9 m_NLP_betar_dot_PWs 0.51900 32.62 1 1 2 16 m_ES_WF_in_Rspace(1) 0.43800 27.53 132 2 3 15 evolve_WFs_in_subspace 0.17900 11.25 1 3 4 13 betar_dot_Psi 0.12200 7.67 5 4 5 14 m_ES_Vnonlocal_W 0.10400 6.54 4 5 6 23 energy_eigen_values 0.07900 4.97 1 6 7 12 modified_gram_schmidt 0.01900 1.19 1 7 Total cputime of ( 0 )-th iteration 1.59100 / 165.912 (sec.) ---- iteration(total, ionic, electronic) = 131 1 1 ---- ! nmatsz = 296 nmatsz_min = 296 ! gmaxs = 2.50000000 n_rGsv(1:3) = 8 8 8 nmatsz (m_pwBS_set_gmaxs) = 296 !pwbs nmatsz2 = 11075 <> >> ( 1) :( 0.11986D-01 0.10076D-01 0.46749D-01) iteration_electronic = 1 === energy_eigen_values === ik = 27 ( 0.666667 0.666667 0.666667 ) -0.1378168860 -0.0951362176 -0.0951361427 -0.0951361246 0.0009755772 0.0009755890 0.0009756317 0.0468929215 0.1366719393 0.1366719956 0.1366720171 0.1708511282 0.1708511341 0.1708511456 0.2000576527 0.2000576537 0.3160538824 0.3214475121 0.3214475335 0.3214476062 << CPU Time Consumption -- TOP 2 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 10 m_ESmat_solve_Hx_eq_eSx 0.23500 99.58 1 1 2 11 betar_dot_WFs (gspace) 0.00900 3.81 1 2 Total cputime of ( 1 )-th iteration 0.23600 / 166.148 (sec.) ---- iteration(total, ionic, electronic) = 132 1 2 ---- >> ( 2) :( 0.11996D-01 0.10080D-01 0.46807D-01) << CPU Time Consumption -- TOP 9 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.62900 35.26 176 1 2 20 prepare_Hloc_phi 0.62100 34.81 3 2 3 17 decide_correction_vector 0.59300 33.24 3 3 4 21 evolve_WFs_in_subspace 0.22500 12.61 6 4 5 15 evolve_WFs_in_subspace 0.18000 10.09 1 5 6 13 betar_dot_Psi 0.12200 6.84 5 6 7 14 m_ES_Vnonlocal_W 0.09400 5.27 4 7 8 19 m_ES_orthogonal_phi_to_WFs 0.03000 1.68 3 8 9 12 modified_gram_schmidt 0.01900 1.07 1 9 Total cputime of ( 2 )-th iteration 1.78400 / 167.932 (sec.) ---- iteration(total, ionic, electronic) = 133 1 3 ---- >> ( 3) :( 0.12873D-03 0.87062D-04 0.44152D-02) ---- iteration(total, ionic, electronic) = 134 1 4 ---- >> ( 4) :( 0.21876D-05 0.14071D-05 0.52574D-03) !iter = 4 ntcnvg = 1 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.41700 42.95 110 1 2 15 evolve_WFs_in_subspace 0.17900 18.43 1 2 3 13 betar_dot_Psi 0.12200 12.56 5 3 4 14 m_ES_Vnonlocal_W 0.09400 9.68 4 4 5 23 energy_eigen_values 0.07900 8.14 1 5 6 12 modified_gram_schmidt 0.01900 1.96 1 6 Total cputime of ( 4 )-th iteration 0.97100 / 170.679 (sec.) ---- iteration(total, ionic, electronic) = 135 1 5 ---- >> ( 5) :( 0.43162D-05 0.16259D-05 0.42602D-03) !iter = 5 ntcnvg = 2 Wave Functions have converged at 5 -th iteration === energy_eigen_values === ik = 27 ( 0.666667 0.666667 0.666667 ) -0.1564043943 -0.1153652406 -0.1153651646 -0.1153651462 -0.0101567056 -0.0101566955 -0.0101566613 0.0365706059 0.1304563541 0.1304564062 0.1304564266 0.1670577323 0.1670577383 0.1670577485 0.1955596899 0.1955596905 0.2972385451 0.3078369869 0.3078370073 0.3078370762 nfzaj is opened !D Writing WaveFunctions ik = 1 !! nfftwk = 46656 !!ldos: max_nwsc = 8 !!ldos: min_nwsc = 1 !!ldos softpart -- iban , sum(atomic) -- neg = 22 natm2 = 8 ik = 1 !!ldos 1 1.00000000 !!ldos 2 1.00000000 !!ldos 3 1.00000000 !!ldos 4 1.00000000 !!ldos 5 1.00000000 !!ldos 6 1.00000000 !!ldos 7 1.00000000 !!ldos 8 1.00000000 !!ldos 9 1.00000000 !!ldos 10 1.00000000 !!ldos 11 1.00000000 !!ldos 12 1.00000000 !!ldos 13 1.00000000 !!ldos 14 1.00000000 !!ldos 15 1.00000000 !!ldos 16 1.00000000 !!ldos 17 1.00000000 !!ldos 18 1.00000000 !!ldos 19 1.00000000 !!ldos 20 1.00000000 !!ldos 21 1.00000000 !!ldos 22 1.00000000 All kpoints have been calculated << CPU Time Consumption -- TOP 6 Subroutines ( 5) >> no id subroutine name time(sec) r(%) count no(2) 1 16 m_ES_WF_in_Rspace(1) 0.46600 43.31 132 1 2 15 evolve_WFs_in_subspace 0.17900 16.64 1 2 3 13 betar_dot_Psi 0.12500 11.62 5 3 4 14 m_ES_Vnonlocal_W 0.09700 9.01 4 4 5 23 energy_eigen_values 0.09100 8.46 1 5 6 12 modified_gram_schmidt 0.00600 0.56 1 6 Total cputime of ( 5 )-th iteration 1.07600 / 171.755 (sec.) ! totch = 32.00000000 ! totch, efermi = 32.00000000 0.0000000000 <> --- dos for each band, each spin --- 16 0.000000 17 0.000000 18 0.000000 --- occupation for each band, each spin --- 16 1.000000 17 0.000000 18 0.000000 ------------------------------------------- i0 = 15 --- The system is insulating or semiconducting --- --- The highest occupied band energy (=vbm) = 0.23237293 --- The system is insulating or semiconducting --- --- The highest occupied band energy (=vbm) = 0.23237293 F_DOS = ./dos.data , newly opened dos_method_act = TETRAHEDRON !dos eko_ek !dos -- ik = 1 !dos -0.2071 -0.0546 -0.0546 -0.0546 -0.0546 -0.0546 -0.0546 0.1275 !dos 0.1275 0.1275 0.1275 0.1275 0.1275 0.2324 0.2324 0.2324 !dos 0.2591 0.2591 0.2591 0.2591 0.2591 0.2591 !dos -- ik = 2 !dos -0.1893 -0.1370 -0.0501 -0.0501 -0.0501 -0.0501 0.0486 0.0985 !dos 0.0985 0.0985 0.0985 0.1435 0.1435 0.1577 0.1885 0.1885 !dos 0.2597 0.2954 0.3062 0.3339 0.3339 0.3339 !dos -- ik = 3 !dos -0.1893 -0.1370 -0.0501 -0.0501 -0.0501 -0.0501 0.0486 0.0985 !dos 0.0985 0.0985 0.0985 0.1435 0.1435 0.1577 0.1885 0.1885 !dos 0.2597 0.2954 0.3062 0.3339 0.3339 0.3339 !dos -- ik = 4 !dos -0.1893 -0.1370 -0.0501 -0.0501 -0.0501 -0.0501 0.0486 0.0985 !dos 0.0985 0.0985 0.0985 0.1435 0.1435 0.1577 0.1885 0.1885 !dos 0.2597 0.2954 0.3062 0.3339 0.3339 0.3339 !dos -- ik = 5 !dos -0.1721 -0.1228 -0.1228 -0.0869 -0.0161 0.0253 0.0253 0.0703 !dos 0.0960 0.1013 0.1013 0.1438 0.1481 0.1481 0.1547 0.2116 !dos 0.2905 0.3376 0.3376 0.3441 0.3635 0.3695 !dos -- ik = 6 !dos -0.1721 -0.1228 -0.1228 -0.0869 -0.0161 0.0253 0.0253 0.0703 !dos 0.0960 0.1013 0.1013 0.1438 0.1481 0.1481 0.1547 0.2116 !dos 0.2905 0.3376 0.3376 0.3441 0.3635 0.3695 !dos -- ik = 7 !dos -0.1893 -0.1370 -0.0501 -0.0501 -0.0501 -0.0501 0.0486 0.0985 !dos 0.0985 0.0985 0.0985 0.1435 0.1435 0.1577 0.1885 0.1885 !dos 0.2597 0.2954 0.3062 0.3339 0.3339 0.3339 !dos -- ik = 8 !dos -0.1721 -0.1228 -0.1228 -0.0869 -0.0161 0.0253 0.0253 0.0703 !dos 0.0960 0.1013 0.1013 0.1438 0.1481 0.1481 0.1547 0.2116 !dos 0.2905 0.3376 0.3376 0.3441 0.3635 0.3695 !dos -- ik = 9 !dos -0.1721 -0.1228 -0.1228 -0.0869 -0.0161 0.0253 0.0253 0.0703 !dos 0.0960 0.1013 0.1013 0.1438 0.1481 0.1481 0.1547 0.2116 !dos 0.2905 0.3376 0.3376 0.3441 0.3635 0.3695 !dos -- ik = 10 !dos -0.1893 -0.1370 -0.0501 -0.0501 -0.0501 -0.0501 0.0486 0.0985 !dos 0.0985 0.0985 0.0985 0.1435 0.1435 0.1577 0.1885 0.1885 !dos 0.2597 0.2954 0.3062 0.3339 0.3339 0.3339 !dos -- ik = 11 !dos -0.1721 -0.1228 -0.1228 -0.0869 -0.0161 0.0253 0.0253 0.0703 !dos 0.0960 0.1013 0.1013 0.1438 0.1481 0.1481 0.1547 0.2116 !dos 0.2905 0.3376 0.3376 0.3441 0.3635 0.3695 !dos -- ik = 12 !dos -0.1721 -0.1228 -0.1228 -0.0869 -0.0161 0.0253 0.0253 0.0703 !dos 0.0960 0.1013 0.1013 0.1438 0.1481 0.1481 0.1547 0.2116 !dos 0.2905 0.3376 0.3376 0.3441 0.3635 0.3695 !dos -- ik = 13 !dos -0.1721 -0.1228 -0.1228 -0.0869 -0.0161 0.0253 0.0253 0.0703 !dos 0.0960 0.1013 0.1013 0.1438 0.1481 0.1481 0.1547 0.2116 !dos 0.2905 0.3376 0.3376 0.3441 0.3635 0.3695 !dos -- ik = 14 !dos -0.1564 -0.1154 -0.1154 -0.1154 -0.0102 -0.0102 -0.0102 0.0366 !dos 0.1305 0.1305 0.1305 0.1671 0.1671 0.1671 0.1956 0.1956 !dos 0.2972 0.3078 0.3078 0.3078 0.3617 0.3617 !dos -- ik = 15 !dos -0.1564 -0.1154 -0.1154 -0.1154 -0.0102 -0.0102 -0.0102 0.0366 !dos 0.1305 0.1305 0.1305 0.1671 0.1671 0.1671 0.1956 0.1956 !dos 0.2972 0.3078 0.3078 0.3078 0.3617 0.3617 !dos -- ik = 16 !dos -0.1721 -0.1228 -0.1228 -0.0869 -0.0161 0.0253 0.0253 0.0703 !dos 0.0960 0.1013 0.1013 0.1438 0.1481 0.1481 0.1547 0.2116 !dos 0.2905 0.3376 0.3376 0.3441 0.3635 0.3695 !dos -- ik = 17 !dos -0.1564 -0.1154 -0.1154 -0.1154 -0.0102 -0.0102 -0.0102 0.0366 !dos 0.1305 0.1305 0.1305 0.1671 0.1671 0.1671 0.1956 0.1956 !dos 0.2972 0.3078 0.3078 0.3078 0.3617 0.3617 !dos -- ik = 18 !dos -0.1564 -0.1154 -0.1154 -0.1154 -0.0102 -0.0102 -0.0102 0.0366 !dos 0.1305 0.1305 0.1305 0.1671 0.1671 0.1671 0.1956 0.1956 !dos 0.2972 0.3078 0.3078 0.3078 0.3617 0.3617 !dos -- ik = 19 !dos -0.1893 -0.1370 -0.0501 -0.0501 -0.0501 -0.0501 0.0486 0.0985 !dos 0.0985 0.0985 0.0985 0.1435 0.1435 0.1577 0.1885 0.1885 !dos 0.2597 0.2954 0.3062 0.3339 0.3339 0.3339 !dos -- ik = 20 !dos -0.1721 -0.1228 -0.1228 -0.0869 -0.0161 0.0253 0.0253 0.0703 !dos 0.0960 0.1013 0.1013 0.1438 0.1481 0.1481 0.1547 0.2116 !dos 0.2905 0.3376 0.3376 0.3441 0.3635 0.3695 !dos -- ik = 21 !dos -0.1721 -0.1228 -0.1228 -0.0869 -0.0161 0.0253 0.0253 0.0703 !dos 0.0960 0.1013 0.1013 0.1438 0.1481 0.1481 0.1547 0.2116 !dos 0.2905 0.3376 0.3376 0.3441 0.3635 0.3695 !dos -- ik = 22 !dos -0.1721 -0.1228 -0.1228 -0.0869 -0.0161 0.0253 0.0253 0.0703 !dos 0.0960 0.1013 0.1013 0.1438 0.1481 0.1481 0.1547 0.2116 !dos 0.2905 0.3376 0.3376 0.3441 0.3635 0.3695 !dos -- ik = 23 !dos -0.1564 -0.1154 -0.1154 -0.1154 -0.0102 -0.0102 -0.0102 0.0366 !dos 0.1305 0.1305 0.1305 0.1671 0.1671 0.1671 0.1956 0.1956 !dos 0.2972 0.3078 0.3078 0.3078 0.3617 0.3617 !dos -- ik = 24 !dos -0.1564 -0.1154 -0.1154 -0.1154 -0.0102 -0.0102 -0.0102 0.0366 !dos 0.1305 0.1305 0.1305 0.1671 0.1671 0.1671 0.1956 0.1956 !dos 0.2972 0.3078 0.3078 0.3078 0.3617 0.3617 !dos -- ik = 25 !dos -0.1721 -0.1228 -0.1228 -0.0869 -0.0161 0.0253 0.0253 0.0703 !dos 0.0960 0.1013 0.1013 0.1438 0.1481 0.1481 0.1547 0.2116 !dos 0.2905 0.3376 0.3376 0.3441 0.3635 0.3695 !dos -- ik = 26 !dos -0.1564 -0.1154 -0.1154 -0.1154 -0.0102 -0.0102 -0.0102 0.0366 !dos 0.1305 0.1305 0.1305 0.1671 0.1671 0.1671 0.1956 0.1956 !dos 0.2972 0.3078 0.3078 0.3078 0.3617 0.3617 !dos -- ik = 27 !dos -0.1564 -0.1154 -0.1154 -0.1154 -0.0102 -0.0102 -0.0102 0.0366 !dos 0.1305 0.1305 0.1305 0.1671 0.1671 0.1671 0.1956 0.1956 !dos 0.2972 0.3078 0.3078 0.3078 0.3617 0.3617 !dos iloop = 1191726 !dos ncounter1 = 409332 !dos ncounter2 = 386970 !dos ncounter3 = 395424 !dos etime0 = 0.01700000 !dos etime1 = 0.00800000 !dos etime2 = 0.11300000 !dos etime3 = 0.03000000 !dos etime4 = 0.05800000 !dos etime5 = 0.00000000 ValenceBandMaximum = vbm = 0.2324 total_charge = 32.0000 (m_ES_dos.get_VBM) F_LDOS = ./nfldos.data , newly opened F_LDOS = ./nfldos.data , already opened F_LDOS = ./nfldos.data , newly opened F_LDOS = ./nfldos.data , newly opened F_LDOS = ./nfldos.data , newly opened F_LDOS = ./nfldos.data , newly opened F_LDOS = ./nfldos.data , newly opened F_LDOS = ./nfldos.data , newly opened F_LDOS = ./nfldos.data , newly opened F_LDOS = ./nfldos.data , newly opened