******************************************************************************* * 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 16:11:09 31/12/2020 npes = 1 << m_Parallel_get_nproc_from_arg>> nrank_e = 1 nrank_k = 1 phase/0 2019.02 Revision: 598 -- ORG_Parallel -- @(#)system=linux phaseUnif --- << CPP options defined in the makefile >> -- Parallization: OpenMP and MPI MGS = TRANSPOSE FFT CD = CD_JRCATFFT_WS NO_MGS_DGEMM is not defined NO_NONLOCAL_DGEMM is not defined NO_NONLOCAL_RMM_DGEMM is not defined NO_SUBMAT_DGEMM is not defined NO_FORCE_DGEMM is not defined NO_MATDIAGON_DGEMM is not defined LMM_PREVIOUS is not defined ---------------------------------------------- FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ldapw91_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 = F file_existance_contfiles = F --- existance check of continue files --- F_CNTN (= ./continue.data ) not existing F_CNTN_BIN (= ./continue_bin.data ) not existing F_ZAJ (= ./zaj.data ) not existing F_CHGT (= ./nfchgt.data ) not existing contfiles (= continue files ) not existing 3contfiles (= 3continue files ) not existing ----------------------------------------- F_INP = ./nfinput.data , newly opened F_DYNM = ./nfdynm.data , newly opened F_ENF = ./nfefn.data , newly opened !*--- input-file style = NEW !! F_INP = ./nfinput.data !** contents of the input parameter file : ./nfinput.data Control{ cpumax = 3600 sec ! maximum cpu time condition = 0 } accuracy{ cutoff_wf = 9.00 rydberg cutoff_cd = 36.00 rydberg num_bands = 8 xctype = ldapw91 initial_wavefunctions = matrix_diagon ksampling{ mesh{ nx = 4, ny = 4, nz = 4 } } } structure{ unit_cell_type = primitive unit_cell{ a_vector = 0.0000000000 5.1300000000 5.1300000000 b_vector = 5.1300000000 0.0000000000 5.1300000000 c_vector = 5.1300000000 5.1300000000 0.0000000000 } symmetry{ crystal_structure = diamond } atom_list{ atoms{ #tag rx ry rz element 0.125 0.125 0.125 Si -0.125 -0.125 -0.125 Si } } element_list{ #tag element atomicnumber Si 14 } } !** !** driver = general !** condition = 0 icond = 0 !** continuation_using_ppdata = 0 !** precision_WFfile = 4 : 8 =DP, 4 =SP !** sw_use_wfred = 0 !** sw_ekzaj = 0 !** checkpoint file configuration !** output checkpoint file every 10 strevl steps !** store 1 checkpoint(s) !** cpumax = 3600.00000000 (sec) !** max_iteration = 10000 !** nfstopcheck = 1 !** multiple_replica_mode = 0 !** sw_ekzaj = 0 FFILENAMES = ./file_names.data , already opened !! mpifiletypes is not read F_POT(1) = ./Si_ldapw91_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 = F file_existance_contfiles = F --- existance check of continue files --- F_CNTN (= ./continue.data ) not existing F_CNTN_BIN (= ./continue_bin.data ) not existing F_ZAJ (= ./zaj.data ) not existing F_CHGT (= ./nfchgt.data ) not existing contfiles (= continue files ) not existing 3contfiles (= 3continue files ) not existing ----------------------------------------- !** gmax = 3.0000 !** gmaxp = 6.0000 !** fftsize_factor_gmaxp = 1.0000 !** gmaxp_reduced = 6.0000 !** initial_chg = !** --- parameters for force_convergence -- !** forccr (=max_force) = 0.10000000D-02 !** force_error_check_mode = OFF !** max_force_edelta_i = 0.10000000D+02 !## evaluating energy before charge construction is 0 !** nonlocal potential in real space : 0 !** coordinate specification method : DIRECTIN !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 0 !** symmetry_check_criterion = 0.10000000D-11 !** symmetry_method = -2 !** sw_supercell_symmetry = 1 !* tag_crystal is found !** il = 2 F !** unit_cell_type = 1 [primitive] <> !** a,b,c,ca,cb,cc = 7.254916 7.254916 7.254916 0.500000 0.500000 0.500000 <> !** avec = 0.000000 5.130000 5.130000 !** bvec = 5.130000 0.000000 5.130000 !** cvec = 5.130000 5.130000 0.000000 !** ucinptype = 1 !** univol = 270.011394000000 <> !** sw_phonon = 0 !** number of atoms = 2 !** natm2, natm = 2 2 !** natm2, natm = 2 2 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4213 0.0000 0.1500 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 1.2825 1.2825 1.2825 1 0 1 Si !** 2 -0.125000 -0.125000 -0.125000 -1.2825 -1.2825 -1.2825 1 0 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia, ionic_mass !** 1 51196.42125 !** 2 51196.42125 FFILENAMES = ./file_names.data , already opened !! mpifiletypes is not read F_POT(1) = ./Si_ldapw91_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 = F file_existance_contfiles = F --- existance check of continue files --- F_CNTN (= ./continue.data ) not existing F_CNTN_BIN (= ./continue_bin.data ) not existing F_ZAJ (= ./zaj.data ) not existing F_CHGT (= ./nfchgt.data ) not existing contfiles (= continue files ) not existing 3contfiles (= 3continue files ) not existing ----------------------------------------- !** REMARK: npartition_david was set to : 1 !** applied wavefunction solver set : davidson -> rmm3 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 5 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** - during_str_relax - !** 3 56 5 0.200 0.200 100 0 1 1 1 !** 4 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** applied charge-mixing method : pulay !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 !** sw_mix_charge_ekindens is turned off !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 4 4 4 kp shift: 0.50000 0.50000 0.50000 il = 2 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 --- check of file_names --- F_INP = ./nfinput.data F_POT(1) = ./Si_ldapw91_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./zaj.data F_STOP = ./nfstop.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 = 3 igen = 5 jgen = 0 1 0 1 0 1 igen = 19 jgen = 1 4 1 2 3 4 igen = 25 jgen = 0 1 0 1 0 1 << rltv, altv >> -0.6124 0.6124 0.6124 0.0000 5.1300 5.1300 0.6124 -0.6124 0.6124 5.1300 0.0000 5.1300 0.6124 0.6124 -0.6124 5.1300 5.1300 0.0000 -- m_CS_alloc_op_tau -- !! nopr, af = 48 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 = 10.26000000 10.26000000 10.26000000 Bohr alpha,beta,gamma = 90.00000000 90.00000000 90.00000000 degree Bravais lattice: cF Crystallographic point group: Oh m-3m Space group: Fd-3d -- allocation of napt -- !! natm = 2 nopr+af = 48 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 48 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2x 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 2.5650 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 2.5650 -1.0000 1.0000 0.0000 0.0000 #symmetry op. = 3 c2y -1.0000 0.0000 0.0000 2.5650 0.0000 -1.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 2.5650 1.0000 -1.0000 0.0000 0.0000 #symmetry op. = 4 c2z -1.0000 0.0000 0.0000 2.5650 0.0000 1.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 2.5650 1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.5000 #symmetry op. = 5 c31+ 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 #symmetry op. = 6 c32+ 0.0000 0.0000 -1.0000 2.5650 -1.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 2.5650 -1.0000 0.0000 1.0000 0.0000 #symmetry op. = 7 c33+ 0.0000 0.0000 -1.0000 2.5650 1.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 2.5650 0.0000 -1.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.5000 #symmetry op. = 8 c34+ 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.5000 -1.0000 0.0000 0.0000 2.5650 0.0000 1.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 2.5650 1.0000 0.0000 -1.0000 0.0000 #symmetry op. = 9 c31- 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 #symmetry op. = 10 c32- 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 2.5650 1.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 2.5650 0.0000 -1.0000 1.0000 0.0000 #symmetry op. = 11 c33- 0.0000 -1.0000 0.0000 2.5650 1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.5000 -1.0000 0.0000 0.0000 2.5650 0.0000 1.0000 -1.0000 0.0000 #symmetry op. = 12 c34- 0.0000 -1.0000 0.0000 2.5650 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 2.5650 -1.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.5000 #symmetry op. = 13 c2a 0.0000 1.0000 0.0000 2.5650 -1.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 2.5650 0.0000 -1.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.5000 #symmetry op. = 14 c2b 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 15 c2c 0.0000 0.0000 1.0000 2.5650 -1.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.5000 1.0000 0.0000 0.0000 2.5650 0.0000 1.0000 -1.0000 0.0000 #symmetry op. = 16 c2d -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.5000 0.0000 0.0000 1.0000 2.5650 1.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 2.5650 1.0000 0.0000 -1.0000 0.0000 #symmetry op. = 17 c2e 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 #symmetry op. = 18 c2f -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 #symmetry op. = 19 c4x+ 1.0000 0.0000 0.0000 2.5650 0.0000 -1.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.5000 0.0000 1.0000 0.0000 2.5650 -1.0000 0.0000 1.0000 0.0000 #symmetry op. = 20 c4y+ 0.0000 0.0000 1.0000 2.5650 1.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 2.5650 1.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.5000 #symmetry op. = 21 c4z+ 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.5000 1.0000 0.0000 0.0000 2.5650 0.0000 1.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 2.5650 -1.0000 1.0000 0.0000 0.0000 #symmetry op. = 22 c4x- 1.0000 0.0000 0.0000 2.5650 0.0000 1.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 2.5650 -1.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.5000 #symmetry op. = 23 c4y- 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.5000 0.0000 1.0000 0.0000 2.5650 -1.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 2.5650 0.0000 -1.0000 1.0000 0.0000 #symmetry op. = 24 c4z- 0.0000 1.0000 0.0000 2.5650 1.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.5000 0.0000 0.0000 1.0000 2.5650 1.0000 -1.0000 0.0000 0.0000 #symmetry op. = 25 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 26 ic2x -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.5000 0.0000 1.0000 0.0000 2.5650 1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 2.5650 1.0000 -1.0000 0.0000 0.0000 #symmetry op. = 27 ic2y 1.0000 0.0000 0.0000 2.5650 0.0000 1.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 1.0000 2.5650 -1.0000 1.0000 0.0000 0.0000 #symmetry op. = 28 ic2z 1.0000 0.0000 0.0000 2.5650 0.0000 -1.0000 1.0000 0.0000 0.0000 1.0000 0.0000 2.5650 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.5000 #symmetry op. = 29 ic31+ 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 #symmetry op. = 30 ic32+ 0.0000 0.0000 1.0000 2.5650 1.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.5000 0.0000 1.0000 0.0000 2.5650 1.0000 0.0000 -1.0000 0.0000 #symmetry op. = 31 ic33+ 0.0000 0.0000 1.0000 2.5650 -1.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 2.5650 0.0000 1.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.5000 #symmetry op. = 32 ic34+ 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.5000 1.0000 0.0000 0.0000 2.5650 0.0000 -1.0000 1.0000 0.0000 0.0000 1.0000 0.0000 2.5650 -1.0000 0.0000 1.0000 0.0000 #symmetry op. = 33 ic31- 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 #symmetry op. = 34 ic32- 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 1.0000 2.5650 -1.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 2.5650 0.0000 1.0000 -1.0000 0.0000 #symmetry op. = 35 ic33- 0.0000 1.0000 0.0000 2.5650 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.5000 1.0000 0.0000 0.0000 2.5650 0.0000 -1.0000 1.0000 0.0000 #symmetry op. = 36 ic34- 0.0000 1.0000 0.0000 2.5650 1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 2.5650 1.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.5000 #symmetry op. = 37 ic2a 0.0000 -1.0000 0.0000 2.5650 1.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 2.5650 0.0000 1.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.5000 #symmetry op. = 38 ic2b 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 39 ic2c 0.0000 0.0000 -1.0000 2.5650 1.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.5000 -1.0000 0.0000 0.0000 2.5650 0.0000 -1.0000 1.0000 0.0000 #symmetry op. = 40 ic2d 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 2.5650 -1.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 2.5650 -1.0000 0.0000 1.0000 0.0000 #symmetry op. = 41 ic2e 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 #symmetry op. = 42 ic2f 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 #symmetry op. = 43 ic4x+ -1.0000 0.0000 0.0000 2.5650 0.0000 1.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.5000 0.0000 -1.0000 0.0000 2.5650 1.0000 0.0000 -1.0000 0.0000 #symmetry op. = 44 ic4y+ 0.0000 0.0000 -1.0000 2.5650 -1.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 2.5650 -1.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.5000 #symmetry op. = 45 ic4z+ 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.5000 -1.0000 0.0000 0.0000 2.5650 0.0000 -1.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 2.5650 1.0000 -1.0000 0.0000 0.0000 #symmetry op. = 46 ic4x- -1.0000 0.0000 0.0000 2.5650 0.0000 -1.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 2.5650 1.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.5000 #symmetry op. = 47 ic4y- 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.5000 0.0000 -1.0000 0.0000 2.5650 1.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 2.5650 0.0000 1.0000 -1.0000 0.0000 #symmetry op. = 48 ic4z- 0.0000 -1.0000 0.0000 2.5650 -1.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 2.5650 -1.0000 1.0000 0.0000 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 = 7 7 7 KNXP,KNYP,KNZP = 7 7 7 knxp_reduced, knyp_reduced, knzp_reduced = 7 7 7 --- fft_box_size <> --- WF 16 16 16 CD 16 16 16 !pwBS kg0, kg, kgp = 113 941 941 !pwBS kgp_reduced = 941 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 941 !kgp = 941 !kgp_reduced = 941 !pwbs ngshell = 51 n_rGpv = 7 7 7 mmdim = 14 14 14 !pwBS: g_list size = 14 14 14 !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) = 8704 FFT box adjustable dimension = 17 16 16 FFT box real dimension = 16 16 16 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 8704 FFT box adjustable dimension = 17 16 16 FFT box real dimension = 16 16 16 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 8704 FFT box adjustable dimension = 17 16 16 !!allocation of cw1,cw2,cw3 (fft_WFCD_work_alloc) !! WF_JRCATFFTg <> !! wlp,wmp,wnp are allocated, CD_JRCATFFT_WS <> !kp kv3 = 10 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 64 number of k-points in full BZ = 256 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.0765 0.3827 0.3827 0.6250 0.2500 0.2500 0.0938 2 0.0765 0.2296 0.5358 0.6250 0.5000 0.2500 0.1875 3 -0.2296 0.2296 0.2296 0.3750 0.0000 0.0000 0.0312 4 -0.0765 0.0765 0.3827 0.3750 0.2500 0.0000 0.0938 5 0.0765 -0.0765 0.5358 0.3750 0.5000 0.0000 0.0938 6 0.0765 0.2296 0.2296 0.3750 0.2500 0.2500 0.0938 7 0.2296 0.0765 0.3827 0.3750 0.5000 0.2500 0.1875 8 0.3827 0.2296 0.2296 0.3750 0.5000 0.5000 0.0938 9 -0.0765 0.0765 0.0765 0.1250 0.0000 0.0000 0.0312 10 0.0765 -0.0765 0.2296 0.1250 0.2500 0.0000 0.0938 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 128 128 170 !# JJT(=sum(iba)) = 1231 MEAN GRV = 2.98933838 !# pwbs kg_gamma = 0 ! iba( 1) = 122, nbase( 122, 1) = 170 ! iba( 2) = 120, nbase( 120, 2) = 170 ! iba( 3) = 123, nbase( 123, 3) = 157 ! iba( 4) = 126, nbase( 126, 4) = 154 ! iba( 5) = 118, nbase( 118, 5) = 154 ! iba( 6) = 128, nbase( 128, 6) = 143 ! iba( 7) = 121, nbase( 121, 7) = 151 ! iba( 8) = 123, nbase( 123, 8) = 158 ! iba( 9) = 122, nbase( 122, 9) = 127 ! iba( 10) = 128, nbase( 128, 10) = 151 _INCLUDE_EXX_ is defined F_POT(nfpp) = ./Si_ldapw91_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 !PP ldapw91 : NAME !PP read_ps_xctype: ps_xctype = ldapw91 !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.27904659D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.142491979601 !PP etot1 = -0.009606326847 !PP TOTAL ENERGY CORRECTION FROM PS = -0.9606326847D-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 = 2.500000 aamin = 15.000000 ! kg = 941 newldg = 531 Ewald sum = -0.840046478619D+01 TOTCH (total charge) = 0.800000000000D+01 !PP modnrm = 0 (SKIP) !! total ionic_charge is 0.0000000000000000 e !! extra charge is -0.0000000000000000 e DEBUG : print_ival2_zeta2; natm, natm2 = 2 2 DEBUG : print_ival2_zeta2; csum2 = 0.00000000E+000 Charge density initialization: Gauss distrib func !! total ionic_charge is 0.0000000000000000 e !! extra charge is -0.0000000000000000 e DEBUG : print_ival2_zeta2; natm, natm2 = 2 2 DEBUG : print_ival2_zeta2; csum2 = 0.00000000E+000 Charge density initialization: Gauss distrib func n_sub_names = 9 num_subroutines_statistics = 3 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs 0.09300 1 1 2 2 m_PP_vanderbilt_type 0.04700 2 2 3 8 m_XC_cal_potential 0.01600 1 3 <> ---- iteration(total, ionic, electronic) = 1 1 1 ---- ! nmatsz = 128 nmatsz_min = 118 ! gmaxs = 3.00000000 n_rGsv(1:3) = 8 6 6 nmatsz (m_pwBS_set_gmaxs) = 128 !pwbs nmatsz2 = 941 <> DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = -0.15661400E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = -0.66812717E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.39603598E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.99935184E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.27841088E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.39196000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.39685162E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.45384855E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = -0.13680645E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = -0.81064300E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.38590453E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.70812159E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.29561311E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.36288299E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.38706501E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.46413784E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = -0.19632663E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = -0.37710493E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.12386028E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.12386028E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.25399071E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.32794290E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.32794290E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.49804461E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = -0.19315333E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = -0.13291142E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.79420257E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.90887067E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.25780104E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.31765740E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.40371429E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.41680175E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = -0.14139465E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = -0.78579062E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.56058100E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.75145627E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.24983758E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.28440834E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.48846381E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.49163994E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = -0.21158849E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.32809991E-0002 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.90914303E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.13350348E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.28680631E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.33018094E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.33631246E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.42087932E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = -0.17859379E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = -0.40033808E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.59694352E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.10091449E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.30473493E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.32935966E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.38589082E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.41037696E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = -0.17427641E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = -0.65018084E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.89645102E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.10965688E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.27696570E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.32872825E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.35200504E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.47340040E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = -0.24534547E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.10776047E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.15029938E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.15029938E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.27771264E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.30064776E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.30064776E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.33635139E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = -0.22814904E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.49537145E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.11974827E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.12231518E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.27656265E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.31476043E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.34985428E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.37510971E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = -0.15661400E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = -0.66812717E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.39603598E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.99935184E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.27841088E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.39196000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.39685162E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.45384855E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = -0.13680645E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = -0.81064300E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.38590453E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.70812159E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.29561311E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.36288299E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.38706501E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.46413784E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = -0.19632663E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = -0.37710493E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.12386028E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.12386028E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.25399071E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.32794290E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.32794290E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.49804461E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = -0.19315333E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = -0.13291142E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.79420257E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.90887067E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.25780104E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.31765740E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.40371429E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.41680175E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = -0.14139465E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = -0.78579062E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.56058100E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.75145627E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.24983758E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.28440834E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.48846381E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.49163994E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = -0.21158849E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.32809991E-0002 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.90914303E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.13350348E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.28680631E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.33018094E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.33631246E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.42087932E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = -0.17859379E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = -0.40033808E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.59694352E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.10091449E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.30473493E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.32935966E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.38589082E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.41037696E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = -0.17427641E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = -0.65018084E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.89645102E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.10965688E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.27696570E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.32872825E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.35200504E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.47340040E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = -0.24534547E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.10776047E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.15029938E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.15029938E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.27771264E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.30064776E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.30064776E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.33635139E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = -0.22814904E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.49537145E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.11974827E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.12231518E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.27656265E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.31476043E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.34985428E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.37510971E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.12453455E+0001 0.14980446E+0001 -0.24534547E+0000 0.49804461E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.49804461E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 1 -TH ITER= -7.858496559334 EDEL = -0.785850D+01 : SOLVER = MATDIAGON : Charge-Mixing = PULAY KI= 3.225731560139 HA= 0.737935195857 XC= -2.461846863619 LO= -3.196496193412 NL= 2.236644527888 EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.000000000000 << 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 0.09300 85.32 1 1 2 8 m_XC_cal_potential 0.01600 14.68 2 2 Total cputime of ( 1 )-th iteration 0.10900 / 0.281 (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 2 8 mype = 0 msizemax, natm_redmax = 8 2 !ibsize(=nblocksize_vnonlocal_w) (m_ES_Vnonlocal_W) = 1000 ---- Parameters decided in allocate_matrix of MdDavidson --- -- npartition_david, nblock, np_e = 1 1 8 -- -- ista_e_l, iend_e_l, ielm_e_l -- ( 1) 1 8 8 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = -0.13507188E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = -0.46226814E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.54762570E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.12090225E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.28719889E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.40716912E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.41087050E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.46594691E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = -0.11500260E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = -0.58945084E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.53213863E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.88436158E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.30446082E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.37266649E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.40133594E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.47988213E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = -0.17635036E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = -0.19304329E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.14670628E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.14670628E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.26958501E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.33964424E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.33964424E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.50937977E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = -0.17345059E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.98918857E-0002 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.97771466E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.11090981E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.26612850E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.32611595E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.42058710E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.43367391E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = -0.12032630E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = -0.56098228E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.72662156E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.94484483E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.25556192E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.29152684E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.50674996E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.50894807E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = -0.19229005E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.24284442E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.10992495E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.15700789E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.30344573E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.34366909E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.34962676E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.43596600E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = -0.15820910E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = -0.18820407E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.76582424E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.12124717E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.31737747E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.34178831E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.39723726E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.42491176E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = -0.15307006E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = -0.47152525E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.10960036E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.13136151E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.29145470E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.34021989E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.36397413E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.48401087E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = -0.22710713E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.13066001E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.17444286E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.17444286E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.29475593E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.31506197E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.31506197E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.35932875E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = -0.20941085E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.72169191E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.14128490E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.14416493E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.28838163E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.33354623E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.36628636E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.38858174E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = -0.13507188E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = -0.46226814E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.54762570E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.12090225E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.28719889E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.40716912E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.41087050E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.46594691E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = -0.11500260E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = -0.58945084E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.53213863E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.88436158E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.30446082E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.37266649E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.40133594E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.47988213E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = -0.17635036E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = -0.19304329E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.14670628E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.14670628E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.26958501E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.33964424E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.33964424E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.50937977E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = -0.17345059E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.98918857E-0002 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.97771466E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.11090981E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.26612850E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.32611595E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.42058710E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.43367391E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = -0.12032630E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = -0.56098228E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.72662156E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.94484483E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.25556192E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.29152684E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.50674996E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.50894807E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = -0.19229005E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.24284442E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.10992495E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.15700789E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.30344573E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.34366909E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.34962676E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.43596600E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = -0.15820910E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = -0.18820407E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.76582424E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.12124717E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.31737747E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.34178831E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.39723726E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.42491176E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = -0.15307006E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = -0.47152525E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.10960036E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.13136151E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.29145470E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.34021989E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.36397413E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.48401087E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = -0.22710713E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.13066001E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.17444286E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.17444286E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.29475593E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.31506197E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.31506197E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.35932875E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = -0.20941085E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.72169191E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.14128490E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.14416493E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.28838163E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.33354623E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.36628636E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.38858174E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.12271071E+0001 0.15093798E+0001 -0.22710713E+0000 0.50937977E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.50937977E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 2 -TH ITER= -7.879883150069 EDEL = -0.213866D-01 : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= 3.137991084042 HA= 0.667484654134 XC= -2.435799405058 LO= -2.984848305002 NL= 2.135753608002 EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.000000000000 << CPU Time Consumption -- TOP 7 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.06200 30.54 680 1 2 20 decide_correction_vector 0.06200 30.54 30 2 3 24 evolve_WFs_in_subspace 0.06200 30.54 30 3 4 23 prepare_Hloc_phi 0.04700 23.15 30 4 5 19 evolve_WFs_in_subspace 0.01600 7.88 10 5 6 12 m_CD_softpart 0.01600 7.88 1 6 7 22 m_ES_orthogonal_phi_to_WFs 0.01500 7.39 30 7 Total cputime of ( 2 )-th iteration 0.20300 / 0.484 (sec.) ---- iteration(total, ionic, electronic) = 3 1 3 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = -0.12040864E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = -0.32420913E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.65005365E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.13520292E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.29280414E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.41758640E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.42016565E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.47444320E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = -0.10015850E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = -0.43917849E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.62940691E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.10022094E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.31045244E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.37929398E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.41124979E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.49022365E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = -0.16283139E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = -0.69829209E-0002 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.16240881E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.16240881E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.28020956E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.34737738E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.34737738E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.51288218E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = -0.16012964E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.25679316E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.11015610E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.12453081E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.27180404E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.33123880E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.43255260E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.44513110E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = -0.10604131E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = -0.40788710E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.83754028E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.10763880E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.25941844E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.29647102E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.51922378E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.52047447E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = -0.17924826E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.38417724E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.12283683E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.17319836E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.31454114E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.35259628E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.35871833E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.44559477E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = -0.14440329E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = -0.45367090E-0002 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.88051900E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.13501692E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.32555717E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.35015607E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.40489508E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.43524714E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = -0.13864204E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = -0.35286190E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.12326136E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.14620651E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.30086379E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.34827462E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.37196844E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.49108469E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = -0.21479671E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.14621915E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.19107939E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.19107939E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.30577280E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.32479844E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.32479844E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.37513117E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = -0.19675707E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.87482757E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.15596486E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.15912806E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.29636976E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.34603373E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.37752849E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.39639476E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = -0.12040864E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = -0.32420913E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.65005365E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.13520292E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.29280414E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.41758640E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.42016565E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.47444320E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = -0.10015850E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = -0.43917849E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.62940691E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.10022094E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.31045244E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.37929398E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.41124979E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.49022365E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = -0.16283139E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = -0.69829209E-0002 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.16240881E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.16240881E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.28020956E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.34737738E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.34737738E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.51288218E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = -0.16012964E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.25679316E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.11015610E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.12453081E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.27180404E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.33123880E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.43255260E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.44513110E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = -0.10604131E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = -0.40788710E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.83754028E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.10763880E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.25941844E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.29647102E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.51922378E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.52047447E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = -0.17924826E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.38417724E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.12283683E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.17319836E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.31454114E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.35259628E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.35871833E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.44559477E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = -0.14440329E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = -0.45367090E-0002 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.88051900E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.13501692E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.32555717E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.35015607E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.40489508E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.43524714E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = -0.13864204E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = -0.35286190E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.12326136E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.14620651E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.30086379E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.34827462E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.37196844E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.49108469E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = -0.21479671E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.14621915E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.19107939E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.19107939E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.30577280E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.32479844E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.32479844E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.37513117E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = -0.19675707E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.87482757E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.15596486E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.15912806E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.29636976E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.34603373E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.37752849E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.39639476E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.12147967E+0001 0.15204745E+0001 -0.21479671E+0000 0.52047447E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.52047447E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 3 -TH ITER= -7.889867036861 EDEL = -0.998389D-02 : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= 3.078433282148 HA= 0.619035460409 XC= -2.417879784772 LO= -2.838110094283 NL= 2.069118885823 EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.000000000000 ---- iteration(total, ionic, electronic) = 4 1 4 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = -0.11080978E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = -0.23476744E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.71727464E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.14455035E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.29648367E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.42456395E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.42622136E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.48016192E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = -0.90441741E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = -0.34099303E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.69252868E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.10784457E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.31452477E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.38383937E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.41782484E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.49687662E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = -0.15400535E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.10156114E-0002 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.17271340E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.17271340E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.28731096E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.35242553E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.35242553E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.51384835E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = -0.15143574E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.36005850E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.11822125E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.13342495E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.27565940E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.33456200E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.44060834E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.45266915E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = -0.96713110E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = -0.30769435E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.90937592E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.11623393E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.26209728E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.29992563E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.52746811E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.52797732E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = -0.17073512E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.47595636E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.13128163E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.18383405E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.32180929E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.35839718E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.36478234E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.45178337E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = -0.13538901E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.47403566E-0002 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.95582073E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.14397453E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.33085838E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.35572419E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.41003737E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.44223100E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = -0.12919843E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = -0.27621106E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.13223763E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.15592226E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.30690364E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.35381338E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.37722338E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.49574744E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = -0.20675658E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.15636310E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.20200123E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.20200123E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.31290089E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.33120803E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.33120803E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.38554570E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = -0.18849574E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.97449378E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.16554899E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.16894049E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.30169895E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.35417318E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.38496727E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.40116722E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = -0.11080978E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = -0.23476744E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.71727464E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.14455035E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.29648367E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.42456395E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.42622136E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.48016192E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = -0.90441741E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = -0.34099303E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.69252868E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.10784457E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.31452477E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.38383937E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.41782484E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.49687662E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = -0.15400535E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.10156114E-0002 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.17271340E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.17271340E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.28731096E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.35242553E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.35242553E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.51384835E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = -0.15143574E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.36005850E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.11822125E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.13342495E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.27565940E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.33456200E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.44060834E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.45266915E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = -0.96713110E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = -0.30769435E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.90937592E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.11623393E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.26209728E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.29992563E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.52746811E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.52797732E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = -0.17073512E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.47595636E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.13128163E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.18383405E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.32180929E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.35839718E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.36478234E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.45178337E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = -0.13538901E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.47403566E-0002 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.95582073E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.14397453E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.33085838E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.35572419E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.41003737E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.44223100E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = -0.12919843E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = -0.27621106E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.13223763E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.15592226E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.30690364E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.35381338E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.37722338E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.49574744E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = -0.20675658E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.15636310E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.20200123E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.20200123E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.31290089E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.33120803E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.33120803E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.38554570E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = -0.18849574E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.97449378E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.16554899E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.16894049E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.30169895E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.35417318E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.38496727E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.40116722E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.12067566E+0001 0.15279773E+0001 -0.20675658E+0000 0.52797732E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.52797732E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 4 -TH ITER= -7.894106874006 EDEL = -0.423984D-02 : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= 3.040382399257 HA= 0.587786893121 XC= -2.406349858785 LO= -2.741569746534 NL= 2.026108225120 EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.000000000000 << CPU Time Consumption -- TOP 6 Subroutines ( 4) >> no id subroutine name time(sec) r(%) count no(2) 1 23 prepare_Hloc_phi 0.11000 58.82 30 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 17.11 680 2 3 24 evolve_WFs_in_subspace 0.03100 16.58 30 3 4 20 decide_correction_vector 0.01600 8.56 30 4 5 19 evolve_WFs_in_subspace 0.01500 8.02 10 5 6 18 m_ES_Vnonlocal_W 0.01500 8.02 40 6 Total cputime of ( 4 )-th iteration 0.18700 / 0.889 (sec.) ---- iteration(total, ionic, electronic) = 5 1 5 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = -0.10460096E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = -0.17723291E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.76120078E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.15058544E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.29895962E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.42921254E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.43015669E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.48399218E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = -0.84158137E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = -0.27758367E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.73352710E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.11275517E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.31730791E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.38695829E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.42213887E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.50119615E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = -0.14829718E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.61831802E-0002 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.17937659E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.17937659E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.29202532E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.35572106E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.35572106E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.51420326E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = -0.14581179E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.42676084E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.12343576E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.13916771E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.27829152E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.33681124E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.44592461E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.45757945E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = -0.90685800E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = -0.24293345E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.95575573E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.12178863E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.26399762E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.30234554E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.53283747E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.53286097E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = -0.16522499E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.53507679E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.13675381E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.19071408E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.32655116E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.36215575E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.36880643E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.45582011E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = -0.12956108E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.10714531E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.10048864E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.14974537E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.33433223E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.35942642E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.41348556E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.44686675E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = -0.12308901E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = -0.22680019E-0001 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.13806524E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.16219734E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.31080898E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.35757542E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.38066715E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.49884757E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = -0.20154385E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.16290148E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.20906230E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.20906230E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.31752951E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.33538753E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.33538753E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.39231957E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = -0.18314427E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.10386893E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.17173079E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.17529329E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.30524532E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.35944422E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.38982694E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.40422893E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = -0.10460096E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = -0.17723291E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.76120078E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.15058544E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.29895962E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.42921254E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.43015669E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.48399218E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = -0.84158137E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = -0.27758367E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.73352710E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.11275517E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.31730791E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.38695829E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.42213887E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.50119615E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = -0.14829718E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.61831802E-0002 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.17937659E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.17937659E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.29202532E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.35572106E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.35572106E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.51420326E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = -0.14581179E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.42676084E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.12343576E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.13916771E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.27829152E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.33681124E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.44592461E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.45757945E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = -0.90685800E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = -0.24293345E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.95575573E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.12178863E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.26399762E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.30234554E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.53283747E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.53286097E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = -0.16522499E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.53507679E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.13675381E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.19071408E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.32655116E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.36215575E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.36880643E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.45582011E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = -0.12956108E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.10714531E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.10048864E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.14974537E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.33433223E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.35942642E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.41348556E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.44686675E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = -0.12308901E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = -0.22680019E-0001 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.13806524E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.16219734E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.31080898E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.35757542E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.38066715E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.49884757E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = -0.20154385E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.16290148E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.20906230E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.20906230E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.31752951E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.33538753E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.33538753E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.39231957E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = -0.18314427E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.10386893E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.17173079E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.17529329E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.30524532E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.35944422E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.38982694E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.40422893E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.12015438E+0001 0.15328610E+0001 -0.20154385E+0000 0.53286097E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.53286097E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 5 -TH ITER= -7.895839039567 EDEL = -0.173217D-02 : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= 3.016548364585 HA= 0.568101247707 XC= -2.399106733232 LO= -2.679564578614 NL= 1.998647446172 EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.000000000000 << CPU Time Consumption -- TOP 5 Subroutines ( 5) >> no id subroutine name time(sec) r(%) count no(2) 1 20 decide_correction_vector 0.09300 42.66 30 1 2 23 prepare_Hloc_phi 0.07900 36.24 30 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 21.10 680 3 4 19 evolve_WFs_in_subspace 0.01600 7.34 10 4 5 14 m_CD_hardpart 0.01500 6.88 1 5 Total cputime of ( 5 )-th iteration 0.21800 / 1.092 (sec.) ---- iteration(total, ionic, electronic) = 6 1 6 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 6 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 6) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.07800 38.42 720 1 2 23 prepare_Hloc_phi 0.07700 37.93 30 2 3 20 decide_correction_vector 0.06300 31.03 30 3 4 19 evolve_WFs_in_subspace 0.03100 15.27 10 4 5 12 m_CD_softpart 0.01600 7.88 1 5 6 24 evolve_WFs_in_subspace 0.01600 7.88 30 6 Total cputime of ( 6 )-th iteration 0.20300 / 1.295 (sec.) ---- iteration(total, ionic, electronic) = 7 1 7 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 7 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 8 1 8 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 8 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 8) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.12500 57.34 720 1 2 20 decide_correction_vector 0.07900 36.24 30 2 3 23 prepare_Hloc_phi 0.07700 35.32 30 3 4 19 evolve_WFs_in_subspace 0.03100 14.22 10 4 5 24 evolve_WFs_in_subspace 0.01600 7.34 30 5 6 12 m_CD_softpart 0.01500 6.88 1 6 Total cputime of ( 8 )-th iteration 0.21800 / 1.716 (sec.) ---- iteration(total, ionic, electronic) = 9 1 9 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 9 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 9) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.09400 46.31 720 1 2 20 decide_correction_vector 0.07800 38.42 30 2 3 23 prepare_Hloc_phi 0.06300 31.03 30 3 4 19 evolve_WFs_in_subspace 0.03100 15.27 10 4 5 12 m_CD_softpart 0.01600 7.88 1 5 6 24 evolve_WFs_in_subspace 0.01500 7.39 30 6 Total cputime of ( 9 )-th iteration 0.20300 / 1.919 (sec.) ---- iteration(total, ionic, electronic) = 10 1 10 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 10 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 11 1 11 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 11 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 12 1 12 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 12 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 7 Subroutines ( 12) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.09400 50.27 720 1 2 20 decide_correction_vector 0.06200 33.16 30 2 3 23 prepare_Hloc_phi 0.04600 24.60 30 3 4 18 m_ES_Vnonlocal_W 0.03100 16.58 40 4 5 12 m_CD_softpart 0.01600 8.56 1 5 6 19 evolve_WFs_in_subspace 0.01600 8.56 10 6 7 24 evolve_WFs_in_subspace 0.01600 8.56 30 7 Total cputime of ( 12 )-th iteration 0.18700 / 2.512 (sec.) ---- iteration(total, ionic, electronic) = 13 1 13 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 13 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 14 1 14 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 14 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 14) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.07800 38.42 720 1 2 20 decide_correction_vector 0.07800 38.42 30 2 3 23 prepare_Hloc_phi 0.06200 30.54 30 3 4 8 m_XC_cal_potential 0.01600 7.88 2 4 5 24 evolve_WFs_in_subspace 0.01600 7.88 30 5 6 19 evolve_WFs_in_subspace 0.01500 7.39 10 6 Total cputime of ( 14 )-th iteration 0.20300 / 2.902 (sec.) ---- iteration(total, ionic, electronic) = 15 1 15 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 15 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 15) >> no id subroutine name time(sec) r(%) count no(2) 1 23 prepare_Hloc_phi 0.09300 49.73 30 1 2 13 m_ES_WF_in_Rspace(1) 0.06300 33.69 720 2 3 20 decide_correction_vector 0.04700 25.13 30 3 4 12 m_CD_softpart 0.01600 8.56 1 4 5 24 evolve_WFs_in_subspace 0.01600 8.56 30 5 6 19 evolve_WFs_in_subspace 0.01500 8.02 10 6 Total cputime of ( 15 )-th iteration 0.18700 / 3.089 (sec.) ---- iteration(total, ionic, electronic) = 16 1 16 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 16 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 17 1 17 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 17 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 17) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.09300 45.81 720 1 2 20 decide_correction_vector 0.09300 45.81 30 2 3 23 prepare_Hloc_phi 0.06200 30.54 30 3 4 14 m_CD_hardpart 0.01600 7.88 1 4 5 19 evolve_WFs_in_subspace 0.01600 7.88 10 5 6 24 evolve_WFs_in_subspace 0.01600 7.88 30 6 Total cputime of ( 17 )-th iteration 0.20300 / 3.479 (sec.) ---- iteration(total, ionic, electronic) = 18 1 18 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 18 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 19 1 19 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 19 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 20 1 20 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 20 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 21 1 21 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 21 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 22 1 22 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 22 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 23 1 23 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 23 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 23) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.09400 43.12 720 1 2 20 decide_correction_vector 0.07800 35.78 30 2 3 23 prepare_Hloc_phi 0.04700 21.56 30 3 4 24 evolve_WFs_in_subspace 0.04700 21.56 30 4 5 19 evolve_WFs_in_subspace 0.03100 14.22 10 5 6 12 m_CD_softpart 0.01500 6.88 1 6 Total cputime of ( 23 )-th iteration 0.21800 / 4.711 (sec.) ---- iteration(total, ionic, electronic) = 24 1 24 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 24 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 5 Subroutines ( 24) >> no id subroutine name time(sec) r(%) count no(2) 1 20 decide_correction_vector 0.14000 68.97 30 1 2 13 m_ES_WF_in_Rspace(1) 0.07900 38.92 720 2 3 19 evolve_WFs_in_subspace 0.03200 15.76 10 3 4 24 evolve_WFs_in_subspace 0.01600 7.88 30 4 5 12 m_CD_softpart 0.01500 7.39 1 5 Total cputime of ( 24 )-th iteration 0.20300 / 4.914 (sec.) ---- iteration(total, ionic, electronic) = 25 1 25 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 25 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 26 1 26 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 26 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 27 1 27 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 27 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 28 1 28 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 28 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 29 1 29 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 29 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 5 Subroutines ( 29) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.12500 66.49 720 1 2 20 decide_correction_vector 0.07800 41.49 30 2 3 23 prepare_Hloc_phi 0.06200 32.98 30 3 4 19 evolve_WFs_in_subspace 0.03200 17.02 10 4 5 12 m_CD_softpart 0.01600 8.51 1 5 Total cputime of ( 29 )-th iteration 0.18800 / 5.913 (sec.) ---- iteration(total, ionic, electronic) = 30 1 30 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 30 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 31 1 31 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 31 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 32 1 32 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 32 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 33 1 33 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 33 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 34 1 34 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 34 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 34) >> no id subroutine name time(sec) r(%) count no(2) 1 23 prepare_Hloc_phi 0.07700 37.93 30 1 2 19 evolve_WFs_in_subspace 0.03200 15.76 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.76 720 3 4 24 evolve_WFs_in_subspace 0.03200 15.76 30 4 5 20 decide_correction_vector 0.03100 15.27 30 5 6 8 m_XC_cal_potential 0.01500 7.39 2 6 Total cputime of ( 34 )-th iteration 0.20300 / 6.864 (sec.) ---- iteration(total, ionic, electronic) = 35 1 35 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 35 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 4 Subroutines ( 35) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.10900 58.29 720 1 2 20 decide_correction_vector 0.07800 41.71 30 2 3 23 prepare_Hloc_phi 0.07800 41.71 30 3 4 19 evolve_WFs_in_subspace 0.01600 8.56 10 4 Total cputime of ( 35 )-th iteration 0.18700 / 7.051 (sec.) ---- iteration(total, ionic, electronic) = 36 1 36 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 36 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 37 1 37 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 37 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 38 1 38 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 38 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 39 1 39 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 39 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 39) >> no id subroutine name time(sec) r(%) count no(2) 1 20 decide_correction_vector 0.07800 38.42 30 1 2 23 prepare_Hloc_phi 0.06200 30.54 30 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 23.15 720 3 4 24 evolve_WFs_in_subspace 0.03100 15.27 30 4 5 19 evolve_WFs_in_subspace 0.01600 7.88 10 5 6 8 m_XC_cal_potential 0.01600 7.88 2 6 Total cputime of ( 39 )-th iteration 0.20300 / 7.816 (sec.) ---- iteration(total, ionic, electronic) = 40 1 40 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 40 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 41 1 41 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 41 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 42 1 42 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 42 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 43 1 43 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 43 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 44 1 44 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 44 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 44) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.09300 42.66 720 1 2 20 decide_correction_vector 0.07900 36.24 30 2 3 24 evolve_WFs_in_subspace 0.04700 21.56 30 3 4 23 prepare_Hloc_phi 0.04600 21.10 30 4 5 19 evolve_WFs_in_subspace 0.01500 6.88 10 5 6 8 m_XC_cal_potential 0.01500 6.88 2 6 Total cputime of ( 44 )-th iteration 0.21800 / 8.847 (sec.) ---- iteration(total, ionic, electronic) = 45 1 45 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 45 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 7 Subroutines ( 45) >> no id subroutine name time(sec) r(%) count no(2) 1 23 prepare_Hloc_phi 0.07900 38.92 30 1 2 13 m_ES_WF_in_Rspace(1) 0.07700 37.93 720 2 3 20 decide_correction_vector 0.06200 30.54 30 3 4 18 m_ES_Vnonlocal_W 0.01600 7.88 40 4 5 19 evolve_WFs_in_subspace 0.01600 7.88 10 5 6 12 m_CD_softpart 0.01500 7.39 1 6 7 24 evolve_WFs_in_subspace 0.01500 7.39 30 7 Total cputime of ( 45 )-th iteration 0.20300 / 9.050 (sec.) ---- iteration(total, ionic, electronic) = 46 1 46 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 46 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 47 1 47 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 47 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 48 1 48 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 48 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 49 1 49 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 49 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 50 1 50 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 50 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 7 Subroutines ( 50) >> no id subroutine name time(sec) r(%) count no(2) 1 23 prepare_Hloc_phi 0.07800 41.49 30 1 2 13 m_ES_WF_in_Rspace(1) 0.06300 33.51 720 2 3 20 decide_correction_vector 0.04700 25.00 30 3 4 24 evolve_WFs_in_subspace 0.03100 16.49 30 4 5 19 evolve_WFs_in_subspace 0.01600 8.51 10 5 6 14 m_CD_hardpart 0.01600 8.51 1 6 7 17 betar_dot_Psi 0.01500 7.98 50 7 Total cputime of ( 50 )-th iteration 0.18800 / 10.049 (sec.) ---- iteration(total, ionic, electronic) = 51 1 51 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 51 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 7 Subroutines ( 51) >> no id subroutine name time(sec) r(%) count no(2) 1 20 decide_correction_vector 0.07900 36.24 30 1 2 13 m_ES_WF_in_Rspace(1) 0.07700 35.32 720 2 3 23 prepare_Hloc_phi 0.06200 28.44 30 3 4 19 evolve_WFs_in_subspace 0.03100 14.22 10 4 5 8 m_XC_cal_potential 0.01600 7.34 2 5 6 12 m_CD_softpart 0.01500 6.88 1 6 7 24 evolve_WFs_in_subspace 0.01500 6.88 30 7 Total cputime of ( 51 )-th iteration 0.21800 / 10.267 (sec.) ---- iteration(total, ionic, electronic) = 52 1 52 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 52 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 52) >> no id subroutine name time(sec) r(%) count no(2) 1 20 decide_correction_vector 0.07800 41.71 30 1 2 13 m_ES_WF_in_Rspace(1) 0.04700 25.13 720 2 3 23 prepare_Hloc_phi 0.04700 25.13 30 3 4 24 evolve_WFs_in_subspace 0.03100 16.58 30 4 5 19 evolve_WFs_in_subspace 0.01600 8.56 10 5 6 8 m_XC_cal_potential 0.01500 8.02 2 6 Total cputime of ( 52 )-th iteration 0.18700 / 10.454 (sec.) ---- iteration(total, ionic, electronic) = 53 1 53 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 53 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 54 1 54 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 54 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 7 Subroutines ( 54) >> no id subroutine name time(sec) r(%) count no(2) 1 20 decide_correction_vector 0.10800 53.20 30 1 2 13 m_ES_WF_in_Rspace(1) 0.07700 37.93 720 2 3 23 prepare_Hloc_phi 0.04800 23.65 30 3 4 19 evolve_WFs_in_subspace 0.01600 7.88 10 4 5 24 evolve_WFs_in_subspace 0.01600 7.88 30 5 6 12 m_CD_softpart 0.01500 7.39 1 6 7 22 m_ES_orthogonal_phi_to_WFs 0.01500 7.39 30 7 Total cputime of ( 54 )-th iteration 0.20300 / 10.844 (sec.) ---- iteration(total, ionic, electronic) = 55 1 55 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 55 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 8 Subroutines ( 55) >> no id subroutine name time(sec) r(%) count no(2) 1 20 decide_correction_vector 0.07800 35.62 30 1 2 13 m_ES_WF_in_Rspace(1) 0.06200 28.31 720 2 3 23 prepare_Hloc_phi 0.06200 28.31 30 3 4 19 evolve_WFs_in_subspace 0.03100 14.16 10 4 5 18 m_ES_Vnonlocal_W 0.01600 7.31 40 5 6 12 m_CD_softpart 0.01600 7.31 1 6 7 24 evolve_WFs_in_subspace 0.01600 7.31 30 7 8 22 m_ES_orthogonal_phi_to_WFs 0.01500 6.85 30 8 Total cputime of ( 55 )-th iteration 0.21900 / 11.063 (sec.) ---- iteration(total, ionic, electronic) = 56 1 56 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 56 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 56) >> no id subroutine name time(sec) r(%) count no(2) 1 23 prepare_Hloc_phi 0.09300 46.04 30 1 2 20 decide_correction_vector 0.06300 31.19 30 2 3 13 m_ES_WF_in_Rspace(1) 0.06200 30.69 720 3 4 19 evolve_WFs_in_subspace 0.01600 7.92 10 4 5 16 modified_gram_schmidt 0.01500 7.43 10 5 6 12 m_CD_softpart 0.01500 7.43 1 6 Total cputime of ( 56 )-th iteration 0.20200 / 11.265 (sec.) ---- iteration(total, ionic, electronic) = 57 1 57 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 57 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 58 1 58 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 58 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 58) >> no id subroutine name time(sec) r(%) count no(2) 1 23 prepare_Hloc_phi 0.07900 42.25 30 1 2 13 m_ES_WF_in_Rspace(1) 0.07700 41.18 720 2 3 20 decide_correction_vector 0.04700 25.13 30 3 4 19 evolve_WFs_in_subspace 0.03100 16.58 10 4 5 12 m_CD_softpart 0.01500 8.02 1 5 6 24 evolve_WFs_in_subspace 0.01500 8.02 30 6 Total cputime of ( 58 )-th iteration 0.18700 / 11.655 (sec.) ---- iteration(total, ionic, electronic) = 59 1 59 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 59 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN ---- iteration(total, ionic, electronic) = 60 1 60 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 60 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 6 Subroutines ( 60) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.06300 36.84 720 1 2 23 prepare_Hloc_phi 0.06300 36.84 30 2 3 20 decide_correction_vector 0.06200 36.26 30 3 4 24 evolve_WFs_in_subspace 0.01600 9.36 30 4 5 19 evolve_WFs_in_subspace 0.01500 8.77 10 5 6 12 m_CD_softpart 0.01500 8.77 1 6 Total cputime of ( 60 )-th iteration 0.17100 / 12.014 (sec.) ---- iteration(total, ionic, electronic) = 61 1 61 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 61 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN << CPU Time Consumption -- TOP 5 Subroutines ( 61) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.06400 41.03 720 1 2 20 decide_correction_vector 0.06300 40.38 30 2 3 23 prepare_Hloc_phi 0.06200 39.74 30 3 4 19 evolve_WFs_in_subspace 0.01600 10.26 10 4 5 24 evolve_WFs_in_subspace 0.01500 9.62 30 5 Total cputime of ( 61 )-th iteration 0.15600 / 12.170 (sec.) ---- iteration(total, ionic, electronic) = 62 1 62 ---- DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB002] : eko_l(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 1) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 2) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 3) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 4) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 5) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 6) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 7) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 8) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 9) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(1, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(2, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(3, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(4, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(5, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(6, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(7, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AB001] : eko_mpi(8, 10) = 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : jcount, MAXITR, e1, e2, emin, emax, DELTA_FermiSearchRange = 1 100000 -0.10000000E+0001 0.10000000E+0001 0.00000000E+0000 0.00000000E+0000 0.10000000E+0001 DEBUG @ m_ES_occup.F90 [AA001] : npes, kv3, neg, myrank_k, myrank_e, efermi = 1 10 8 0 0 0.00000000E+0000 DEBUG @ m_ES_occup.F90 [AA001] : noncol = F TOTAL ENERGY FOR 62 -TH ITER= NaN EDEL = NaN : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY KI= NaN HA= NaN XC= NaN LO= NaN NL= NaN EW= -8.400464786186 PC= -0.000000000000D+00 EN= -0.004666666888 PHYSICALLY CORRECT ENERGY = NaN