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љC†VC†Vberryion_cofcharge_noforce_bforceion_mpi_fortran_argv_null_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_mpi_fortran_in_place___cell_nose_MOD_cell_nose_info__cell_nose_MOD_fnoseh__cell_nose_MOD_temph__cell_nose_MOD_qnh__cell_nose_MOD_cell_nose_shiftvar__cell_nose_MOD_cell_nose_nrg__cell_nose_MOD_cell_noseupd__cell_nose_MOD_cell_nosevel__cell_nose_MOD_cell_nosezero__cell_nose_MOD_cell_nose_init__cell_nose_MOD_xnhhp__cell_nose_MOD_xnhhm__cell_nose_MOD_xnhh0__cell_nose_MOD_vnhh__cg_module_MOD_print_clock_tcg__cg_module_MOD_cg_update__cg_module_MOD_c0old__cg_module_MOD_deallocate_cg__cg_module_MOD_allocate_cg__cg_module_MOD_cg_info__cg_module_MOD_tcg__cg_module_MOD_maxiter__cg_module_MOD_conv_thr__cg_module_MOD_passop__cg_module_MOD_niter_cg_restart__cg_module_MOD_cg_init__cg_module_MOD_ninner_ef__cg_module_MOD_itercg__cg_module_MOD_enever__cg_module_MOD_ene_okruncg_uspp_mpi_fortran_argv_null_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom_para_dgemm_calcmt_rotate_ddiag_minparabola_pc2_pcdaga2_set_x_minus1_xminus1_emass_precond_tpa_ave_kin_xminus1_state_mpi_fortran_argv_null_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_old_write_rho_rhov_drhov_read_rho_dft_total_charge_x_fillgrad_x_checkrho_x_rhoofr_cp_mpi_fortran_argv_null_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore___cp_autopilot_MOD_employ_rules__cp_autopilot_MOD_pilotmpi_fortran_argv_null_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_mpi_fortran_in_place___cp_electronic_mass_MOD_emass_precond__cp_electronic_mass_MOD_emass_cutoff__cp_electronic_mass_MOD_emass__cp_restart_MOD_write_gk__cp_restart_MOD_cp_read_cell__cp_restart_MOD_cp_read_wfc_kong__cp_restart_MOD_cp_read_wfc__cp_restart_MOD_cp_readfile__cp_restart_MOD_cp_writefilempi_fortran_argv_null_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom_newnlinit_set_interpolation_table_size_ecutoffs_setup_gcutoffs_setup_cutoffs_print_info_orthogonalize_info_electrons_print_info_exch_corr_print_info_ions_print_info_cell_print_info_gmeshinfo_constraint_info_new_atomind_constraints_compute_stress_x_formf_nlfh_x_nlinit_qvan2b_dqvan2b_dylmr2__denlcc_x_dotcsc_x_enkin_x_nlfl_bgrp_x_pbc_prefor_x_collect_bec_x_distribute_lambda_x_distribute_bec_x_distribute_zmat_x_collect_lambda_x_print_lambda_x_collect_zmat_x_setval_lambda_x_mpi_fortran_argv_null_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom___betax_MOD_deallocate_betax__betax_MOD_betagx__betax_MOD_dbetagx__betax_MOD_qradx__betax_MOD_dqradx__betax_MOD_refg__betax_MOD_mmxcprmain_terminate_run_mpi_fortran_argv_null_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom_deallocate_modules_var_mpi_fortran_argv_null_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_g_mes_dforceb_enberry_mpi_fortran_argv_null_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom_fermid_poshm2_poshm_efermi_spline_delthm_efermi___efield_module_MOD_dforce_efield2__efield_module_MOD_ctabin2__efield_module_MOD_ipolp2__efield_module_MOD_df__efield_module_MOD_qmat2__efield_module_MOD_gqqm2__efield_module_MOD_gqq2__efield_module_MOD_evalue2__efield_module_MOD_berry_energy2__efield_module_MOD_ctable2__efield_module_MOD_detq2__efield_module_MOD_pberryel2__efield_module_MOD_pberryion2__efield_module_MOD_deallocate_efield2__efield_module_MOD_gqq02__efield_module_MOD_gqqm02__efield_module_MOD_allocate_efield2__efield_module_MOD_efield_update2__efield_module_MOD_efield_berry_setup2__efield_module_MOD_epol2__efield_module_MOD_efield2__efield_module_MOD_efield_info2__efield_module_MOD_efield_init2__efield_module_MOD_dforce_efield__efield_module_MOD_ctabin__efield_module_MOD_ipolp__efield_module_MOD_qmat__efield_module_MOD_gqqm__efield_module_MOD_gqq__efield_module_MOD_evalue__efield_module_MOD_berry_energy__efield_module_MOD_ctable__efield_module_MOD_detq__efield_module_MOD_pberryel__efield_module_MOD_pberryion__efield_module_MOD_deallocate_efield__efield_module_MOD_gqq0__efield_module_MOD_gqqm0__efield_module_MOD_whose_is_g__efield_module_MOD_ctable_missing_1__efield_module_MOD_ctable_missing_2__efield_module_MOD_ctable_missing_rev_1__efield_module_MOD_ctabin_missing_1__efield_module_MOD_ctabin_missing_2__efield_module_MOD_ctabin_missing_rev_1__efield_module_MOD_allocate_efield__efield_module_MOD_efield_update__efield_module_MOD_efield_berry_setup__efield_module_MOD_epol__efield_module_MOD_efield__efield_module_MOD_efield_info__efield_module_MOD_efield_init__efield_module_MOD_tefield2__efield_module_MOD_tefield__efield_module_MOD_n_g_missing_p__efield_module_MOD_n_g_missing_m__efield_module_MOD_ctable_missing_rev_2__efield_module_MOD_ctabin_missing_rev_2__efield_module_MOD_cdzp__efield_module_MOD_cdzm__efield_module_MOD_cdz0eigs0_rpackgam_x_fermi_energy_x_cp_eigs_x_mpi_fortran_argv_null_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom___electrons_module_MOD_deallocate_electrons__electrons_module_MOD_ei__electrons_module_MOD_ib_owner__electrons_module_MOD_ib_local__electrons_module_MOD_print_eigenvalues__electrons_module_MOD_electrons_setup__electrons_module_MOD_bmeshset__electrons_module_MOD_nb_l__electrons_module_MOD_collect_c__electrons_module_MOD_distribute_c__electrons_module_MOD_collect_b__electrons_module_MOD_distribute_b__electrons_module_MOD_occn_infompi_fortran_argv_null_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore___electrons_nose_MOD_electrons_nose_info__electrons_nose_MOD_fnosee__electrons_nose_MOD_ekincw__electrons_nose_MOD_qne__electrons_nose_MOD_electrons_noseupd__electrons_nose_MOD_electrons_nosevel__electrons_nose_MOD_electrons_nose_shiftvar__electrons_nose_MOD_electrons_nose_nrg__electrons_nose_MOD_electrons_nose_init__electrons_nose_MOD_xnhe0__electrons_nose_MOD_xnhep__electrons_nose_MOD_xnhem__electrons_nose_MOD_vnhe__energies_MOD_debug_energies__energies_MOD_etot__energies_MOD_ekin__energies_MOD_eht__energies_MOD_eself__energies_MOD_esr__energies_MOD_epseu__energies_MOD_enl__energies_MOD_exc__energies_MOD_print_energies__energies_MOD_self_ehte__energies_MOD_self_exc__energies_MOD_eextfor__energies_MOD_vave__energies_MOD_exx__energies_MOD_eig_total_energy__energies_MOD_total_energy__energies_MOD_entropy__energies_MOD_enthal__energies_MOD_ekincm__energies_MOD_egrand__energies_MOD_atot__ensemble_dft_MOD_deallocate_ensemble_dft__ensemble_dft_MOD_c0diag__ensemble_dft_MOD_z0t__ensemble_dft_MOD_becdiag__ensemble_dft_MOD_e0__ensemble_dft_MOD_fmat0__ensemble_dft_MOD_psihpsi__ensemble_dft_MOD_allocate_ensemble_dft__ensemble_dft_MOD_nrcx__ensemble_dft_MOD_nrlx__ensemble_dft_MOD_ensemble_dft_info__ensemble_dft_MOD_tens__ensemble_dft_MOD_tgrand__ensemble_dft_MOD_ninner__ensemble_dft_MOD_etemp__ensemble_dft_MOD_ismear__ensemble_dft_MOD_ef__ensemble_dft_MOD_niter_cold_restart__ensemble_dft_MOD_lambda_cold__ensemble_dft_MOD_ensemble_initval__ensemble_dft_MOD_h_matrix_init__ensemble_dft_MOD_id_matrix_init__ensemble_dft_MOD_compute_entropy_der__ensemble_dft_MOD_compute_entropy2__ensemble_dft_MOD_compute_entropy__ensemble_dft_MOD_gibbsfegradh_exch_corr_wrapper_exch_corr_cp_exch_corr_h_mpi_fortran_argv_null_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_lapmvs_tidycg_stopbis_distdot_brkdn_bisinit_cg_hpotcg_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argv_null_mpi_fortran_argvs_null_mpi_fortran_bottom_getrho_exx_es_mpi_fortran_argv_null_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_l2goff_getsftv_get_pair_dist_getmiddlewc_vvprod_getrhol_getpsil_exx_gs_mpi_fortran_argv_null_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore___exx_module_MOD_thdtood_in_sp__exx_module_MOD_coe_1st_derv__exx_module_MOD_odtothd_in_sp__exx_module_MOD_exx_energy_cell_derivative__exx_module_MOD_fornberg__exx_module_MOD_getwc__exx_module_MOD_exx_setup_nscf__exx_module_MOD_np_in_sp_s__exx_module_MOD_np_in_sp_me_s__exx_module_MOD_thdtood__exx_module_MOD_xx_in_sp__exx_module_MOD_yy_in_sp__exx_module_MOD_zz_in_sp__exx_module_MOD_coeke__exx_module_MOD_exx_setup__exx_module_MOD_sc_xx_in_sp__exx_module_MOD_sc_yy_in_sp__exx_module_MOD_sc_zz_in_sp__exx_module_MOD_np_in_sp_me_p__exx_module_MOD_np_in_sp_p__exx_module_MOD_getnpinsp__exx_module_MOD_exx_finalize__exx_module_MOD_clm__exx_module_MOD_exx_potential__exx_module_MOD_rhopr__exx_module_MOD_vwc__exx_module_MOD_selfv__exx_module_MOD_pairv__exx_module_MOD_pair_dist__exx_module_MOD_my_nxyz__exx_module_MOD_my_nbsp__exx_module_MOD_index_my_nbsp__exx_module_MOD_rk_of_obtl__exx_module_MOD_lindex_of_obtl__exx_module_MOD_exx_initialize__exx_module_MOD_exxalfa__exx_module_MOD_n_exx__exx_module_MOD_sc_fac__exx_module_MOD_my_nbspx__exx_module_MOD_h_initmpi_fortran_argv_null_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_m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AГAЖAЗAЕD.symtab.strtab.shstrtab.rel.text.data.bss.rodata.rel.debug_info.debug_abbrev.debug_loc.rel.debug_aranges.rel.debug_line.debug_str.comment.note.GNU-stack.rel.eh_frame@% Tђ%e+e0h?<§•8 дЂH<€VД Ae a d x%њt t„0БѕЏ0,«¬¬\Ё |¶0P ЂТся %/J^m‚ЉџІ№Оиы$тя;тяVтяsтя‹тяџтяјтяbforceion.f90bforceion___uspp_param_MOD_nhm__electrons_base_MOD_nbspx__ions_base_MOD_nax__uspp_MOD_nkb__mp_bands_MOD_nbgrperrore___cell_base_MOD_alat__cell_base_MOD_atg_mes___uspp_param_MOD_nvb__electrons_base_MOD_nbsp__ions_base_MOD_na__uspp_param_MOD_nh__uspp_param_MOD_ishmpi_fortran_argv_null_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_BOa™ґјГМЯзущ ФмШ" '-1Pџ®ЅРЩЮсъя!5HQinxЃќ«ДУбо(-7<FKUZlz„ЋўНФЫвзрця(6?Efky€—¦АПЭмsy„Љ1 cell_nose.o/ 1495051938 20353 65534 100644 10488 ` ELFм4(Ў…А„SЃм€ЭЩоЯйЭШѓъ‹„$ђЭЩоЯйѓЭЌ\$,ЭШЙЩ|$‰$ЗD$4·D$Ь 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О`Ї`ОЫиbn4aMыBwCfжymПњ№ Ь® t t: +ЬМ t t: ?Ьк t t6 SЬ t t6 gЬ& t t5 {ЬD t% t3 ЏЬb t( t7 ЈЬЂ t/ t< ·Ьћ t; t7ЛЬ tB t;1РГњґ `Ф‘nfi`б‘c0о‘ббќ“№igбяiggб5ў™™ БнV t‘ м‡ t‘ё tw tP tP t‘ tw' tw©Z· #њЧґ'’SЌРњ~ngwSб‘nxSб‘ ISб‘N< ·\= t| Уxi t tD tЯЌ t`аДњ3А°Mњы Щ3Ф‘ q3б‘ 3ћ‘ W3ћ‘ Й3б‘э~AҐ&тћШ©ФЮВћў‹б‡Єб-=бzеб:#ћtcg5ФФџбцо—$$1—#—#"—#@1—# —#"—#@вЫDҐb#б/]ngwavбcvћCWб $“!бц!бя"v#бQ$——0.$Ь%—#—#—#@%—#—# —#@ zХн&'(iЯ&)'Ќ<*кЂUU_)Pkk"qn)6Ќkk&+^k&%B:;.?:;n<II4:;:;.?:;n@—B ‰‚1 Љ‚‘B‰‚1.G@—B :;I:;II44I44:;IU'I‰‚1.G@–B‰‚•B14:;nI?4:;nI?I$> PI!/Q<4:;nI?<4:;nI?< I!!I/"I#&I$ PNI%!"/Q&'.?I<().?<*.?:;nI<+.?< pw#џ pp#џ_‘#‘##џ_”‘ ‘¤#џ”›pџ›ЈPЈА‘PШ„‘#‘##џ ‘Ёq#џщьWьp_‘_d‘њШ„‘p1џpРUЭ41џ4ѓUp…1џ…№Q4K1џKgQэSЊ”¬F+ы cg.f90ш==========>[XtX%xtRћ,w9 ‚wJ <FPЋ‘/s‘гќ .y‚`(;ЃiИzfЋ>"<uд#+1+MИд#‚ђћ@Ћ¬є¬lИђrtwҐc<IK-/gM)Z/Ig/Igѓ¬__cg_module_MOD_cg_infodswap_gfortran_internal_pack_gfortran_runtime_error_atreal(kind=8)_gfortran_runtime_error__gvecw_MOD_ngwcg.f90__cg_module_MOD_allocate_cgdeallocate_cg__cg_module_MOD_deallocate_cgprint_clock_complex(kind=8)__cg_module_MOD_conv_thrtfirstcg_modulecg_updateconv_thrgvecw__cg_module_MOD_tcgnhsavb_gfortran_os_errorio_global__cg_module_MOD_print_clock_tcgfreeallocate_cgstdoutnbsp__cg_module_MOD_maxiter__cg_module_MOD_enevertcg_enever__cg_module_MOD_niter_cg_restart__builtin_freecg_initc0old__electrons_base_MOD_nbsp__cg_module_MOD_ninner_efpassop_character(kind=4)maxiter_niter_cg_restart__cg_module_MOD_itercgitercg__cg_module_MOD_ene_ok__cg_module_MOD_cg_initene_okdswap_print_clock_tcginteger(kind=4)_gfortran_internal_unpackGNU Fortran 4.8.4 -mtune=generic -march=i686 -g -O3 -fopenmp -fintrinsic-modules-path 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‹L$lѓЖѓББбС‹T$TБжt$tЗD$TѓВ‰T$\‹T$`‰D$`‹D$\ЭѓЕѓВЭBшЩЙѓЖѓБЭ]рЭ]шЭFрЭFшЩЙЭYрѓD$TЭYш9D$TuО‹D$`йьяяѓЖ9х}щйкьяя‹Њ$Ь‰L$`‹Њ$а‰L$hЌHЇНщ…ц‰L$pЋЦ+яя‹L$hѓББбL$`ЗD$`‰L$h‹L$p‰D$pѓББбС‹D$hѓБѓD$`ѓD$hЭЭ@ЩЙЭYрЭYш9t$`uЬ‹D$pй+яя‹ґ$ђЩо‹Њ$|‹¬$x‰t$TЇрЌT1Бв9ЭTЋeыяяL$TЌTБвЭ\йSыяяЭШ‹¬$Ш‹„$@‹ј$Д‹”$А‰йЇИщ‰L$Tйц*яяѓГ9њ$„}фй‘фяя‰„$@‹t$XЗD$‰4$иьяяя‹„$Д‰4$З„$аЗ„$и‰„$м‰„$ш‹„$XЗ„$дЗ„$ф‰„$р‹„$њ‰„$Ш‹„$ђ‰„$ЬЎѓА‰ВБвЌ‚‰D$‹„$Ђ‰D$иьяяя‹”$…Тu|‹ґ$ђ‹њ$Ё‰рБа‰D$L‹„$”рѕ‰В1АБвЌ|‹њ$¬Ќl1Ыѓј$€ЌLЌ~ЭBѓГѓВЭBрѓБЭYрЭYш;њ$€uвѓЖD$L9ґ$„}ї‹„$€‹ґ$‹њ$\ЗD$‰„$l‰„$м‹„$„‰ґ$x‹ґ$ђ‰њ$X‹њ$”З$‰„$ш‹„$¬З„$`"‰њ$\‰њ$Ь‰„$ШЌ„$0‰D$‹„$ЂЗ„$hЗ„$dЗ„$t‰D$‹„$Њ‰ґ$pЗ„$а"З„$и‰D$З„$дЗ„$ф‰ґ$риьяяя‹њ$дйEЛяяInteger overflow when calculating the amount of memory to allocateAllocation would exceed memory limitAttempting to allocate already allocated variable '%s'At line 203 of file cg_sub.f90At line 406 of file cg_sub.f90Attempt to DEALLOCATE unallocated '%s'At line 426 of file cg_sub.f90At line 434 of file cg_sub.f90At line 460 of file cg_sub.f90At line 524 of file cg_sub.f90At line 546 of file cg_sub.f90At line 894 of file cg_sub.f90At line 1002 of file cg_sub.f90At line 1030 of file cg_sub.f90At line 1050 of file cg_sub.f90At line 1055 of file cg_sub.f90At line 1057 of file cg_sub.f90runcg_uspp parallelization over bands not yet implemented runcg_uspp ._unknownPERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. 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иьяяяЎ…Аѕ~zѓА‹,‰D$`Ў(‹=‹ @Ї DЌђ‹€‰|$l‹=Њ‰D$8ё‰¬$ЂлЌґ&ЌT:ѓА‹,“Їйо;D$`t ‹T$8‹‚;T$luЮ‹¬$Ђ‹=»З„$d…яЋ©‹‹ €ЊЎ@ЇDЇD‘‹”$TЗD$ЗD$‰„$`‹„$`ЇГ„$\„$XЌВ‹”$њ‰D$‹„$ґЇГ„$ рЌВ‰D$Ќ„$`‰$иьяяя‹„$dЌX9З‰њ$d…Wяяя‹„$њ…А„9‰$иьяяя‹„$З„$њ…А„›‰$иьяяя‹„$ЂЗ„$…А„]‰$иьяяя‹„$њЗ„$Ђ…Аt‰$иьяяя‹„$З„$њ…А„яСяя‰$иьяяяйтСяя‹ЎЛ‹Ў ‰њ$lЭИЬ5‰њ$hЭњ$(ЩоЭњ$ йѓщяяи‰п‰„$„чЯ1Ы‰ийТьяя)лйэяя‹D$`ш9р…tпяяЌrяѓпйппяя‹D$0‰лчУЗ‰-Ј ЇЕЗЗ‰-Ба‰$‰иьяяяЗЈйЉпяяѓъЏльяя‹L$`ё)Р1ТчЩчсйzцяяђЌt&З„$ЂйьыяяЗD$6ЗD$З$,иьяяяЗD$DЗD$З$иьяяяЗD$2ЗD$xЗ$иьяяяЗ$PиьяяяЗD$6ЗD$xЗ$dиьяяяЗD$6ЗD$xЗ$TиьяяяЗD$;ЗD$З$Ьиьяяя‰$иьяяяЗ„$€!‰„$Ђ‰Бйњыяя1ТйµЖяя1Ай;фяя1ЙйKуяяЗD$6ЗD$xЗ$ґиьяяя1ТйzтяяЗD$6ЗD$З$ЊиьяяяЗD$2ЗD$З$¤иьяяяЗD$2ЗD$xЗ$|иьяяяЗD$6ЗD$З$МиьяяяЗ$ШиьяяяЗD$*ЗD$З$фиьяяяЗD$*ЗD$xЗ$миьяяяЗ„$Ёй‹Еяяqvdqgbtchargedensity.f90qgbtrhodistvdrhovanpsipsistmp_rhosauxAttempt to DEALLOCATE unallocated '%s'At line 1020 of file chargedensity.f90Allocation would exceed memory limitAttempting to allocate already allocated variable '%s'At line 929 of file chargedensity.f90Integer overflow when calculating the amount of memory to allocateAt line 928 of file chargedensity.f90At line 1324 of file chargedensity.f90At line 1230 of file chargedensity.f90At line 1229 of file chargedensity.f90At line 1603 of file chargedensity.f90At line 1192 of file chargedensity.f90At line 1374 of file chargedensity.f90At line 1375 of file chargedensity.f90At line 1469 of file chargedensity.f90At line 1470 of file chargedensity.f90At line 1474 of file chargedensity.f90At line 909 of file chargedensity.f90At line 1049 of file chargedensity.f90At line 1050 of file chargedensity.f90At line 1101 of file chargedensity.f90At line 1102 of file chargedensity.f90At line 1125 of file chargedensity.f90At line 782 of file chargedensity.f90At line 213 of file chargedensity.f90At line 242 of file chargedensity.f90At line 268 of file chargedensity.f90At line 292 of file chargedensity.f90At line 310 of file chargedensity.f90At line 513 of file chargedensity.f90At line 693 of file chargedensity.f90At line 694 of file chargedensity.f90At line 695 of file chargedensity.f90At line 320 of file chargedensity.f90At line 354 of file chargedensity.f90At line 399 of file chargedensity.f90At line 400 of file chargedensity.f90At line 407 of file chargedensity.f90(a,f12.8) rhov: 1-atom g-sp = rhov: 1-atom r-sp = UNKNOWNUNFORMATTED("3 2")(3(2X,I3))(3(2X,"0",2X,F16.10))(F12.7)rhov(a,2f12.8) rhov: int n_v(r) dr = Dense rhov: smooth rhov: vander rhov: all rhov: n_v(g=0) = rhov: up g-space = rhov: up r-sp = rhov: dw g-space = rhov: dw r-sp = rhov:in n_v rhov: smooth uprhov: smooth dwrhov: vander uprhov: vander dwrhov: all uprhov: all dw(a,2f12.8,/,a,2f12.8) rhov: n_v(g=0) up = rhov: n_v(g=0) down = р?/charge-densityspin-polarizationrhoofr c second dimension too small rhoofr Wave psis size too small Smooth(a,4(1x,f12.6)) rhoofr: rmin rmax rnegsum rsum ( /, 3X, 'from rhoofr: total integrated electronic density', /, 3X, 'in g-space = ', f13.6, 3x, 'in r-space =', f13.6 )( /, 3X, 'from rhoofr: total integrated electronic density', /, 3X, 'spin up', /, 3X, 'in g-space = ', f13.6, 3x, 'in r-space =', f13.6 , /, 3X, 'spin down', /, 3X, 'in g-space = ', f13.6, 3x, 'in r-space =', f13.6 )?ИBШ• па?о†NоaЁ™BкDьћnst-nspћnswВnr1-4nr2-8nr3-<c-@м-DЊ-Hnpl-Lnnp-Pnnr-TnglжXnwl pnpp.€ippR issvёSљРљ ѕи„в¦}-0W-4&-8-<њ*@——0.-В —#—#—#4——0.-ж —#—#—#4——0.- —#—#—#4——0.-. —#—#—#4——0.-R —#—#—#4——0.-v —#—#—#4——0.-љ —#—#—#4——0.-ѕ —#—#—#4——0.-в —#—#—#4——0.- —#—#—#4——0.-* —#—#—#4ь ‹ ьб а"–њ= L [»Ч.>_ у ь-‘ # ь-‘лZлZ] ьwp‘ё”p‘Д|ir-is-БО-sёp‘Ь|фЬp‘ф|--]h##uП##uЫ$CuL%Yu}tst‘ф|t‘Ь|t‘Д|©%$v’ts&xґtstvt8&!xЙtsg&#uЮtsХ&0xхt‘¤|й&0xt‘Ё| '0x!tsb'Ex7t‘Њ}„'0xNt‘Њ|(ѓxctsO($vxtsW(!xЌts¦($vўtsѕ(нyЅtst4Ц(нyШtst4о(нyуtst4ц(!xtsE)$vts‰)x?tstvt8Н)xatstvt8*xѓtstvt8*!xts‹*$vtsц*xПtstwt8+!xдtsN+zьtPZ+ztШv+%ztјtt -Yњat bњЙ ) &e~Ь&СL+њсМл&&і--mpОѓ8¤=В%Р‰6fѓ$d еxћ6 x©6 ‘xј: 1 _ЬG*0@-Lvщ-!‘"©ИlO irbѓO оѓ† $јѓЄ <np3ѓО Tnr1ѓ-lnr2ѓ-pnr3ѓ-tcѓ-xмѓ-|Њѓ-Ђnnrѓ-„nppѓт €ippѓ }ѓ-ёWѓ-ј&ѓ-Аѓ-Д#——0.-† —#—#—#4 —#—# —#4——0.-Є —#—#—#4——0.-О —#—#—#4——0.-т 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9…ЌP‰Џ‘‹…Тt·‰$ЗD$$ЗD$(wЗD$ЂЗD$ иьяяя‰$иьяяя‰$ЗD$$ЗD$(xЗD$ЂЗD$ иьяяяЗD$4ЗD$Њ‰$иьяяя‰$иьяяя‰$ЗD$$ЗD$(yЗD$ЂЗD$ иьяяяЗD$ЗD$4‰$иьяяя‰$иьяяяиьяяяЎ…А„чюяя‰$ЗD$$ЗD$(}ЗD$ЂЗD$ иьяяяЗD$4ЗD$Њ‰$иьяяя‰$иьяяя‰$ЗD$$ЗD$(~ЗD$ЂЗD$ иьяяя‰$иьяяяйzюяяЗD$З$ЗD$$ЗD$(Tиьяяя1Т‰$ЗD$@ЗD$…АIРЎ‰T$<‰D$ иьяяяйХыяяЌv‰$ЗD$$ЗD$(MЗD$ЂЗD$ иьяяя‰$иьяяя‰$ЗD$$ЗD$(NЗD$ЂЗD$ иьяяяЗD$4ЗD$Њ‰$иьяяя‰$иьяяя‰$ЗD$$ЗD$(OЗD$ЂЗD$ иьяяяЗD$"ЗD$А‰$иьяяяЗD$ЗD$‰$иьяяя‰$иьяяяйАъяяЌvЃДt[^Гpilot.mb cp_autopilot.f90(4X,A,15X,I10)Rule event: isave(4X,A,13X,I10)Rule event: iprint(4X,A,18X,F10.4)Rule event: dt(4X,A,15X,F10.4)Rule event: emass unknown electron_dynamics autopilot (4X,A,2X,A10)Rule event: electron_dynamics(4X,A,4X,F10.4)Rule event: electron_damping unknown ion_dynamics iosys (4X,A,9X,F10.4)Rule event: ion_damping unknown ion_temperature (4X,A,5X,A)Rule event: ion_temperatureRule event: tempw**************************************************** Autopilot: Mailbox found at nfi= Autopilot: Done reading mailboxDELETESLEEPING .... send 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t*ѓj x*П’|*г’Ђ*—j „*~j €*В’Њ*y’ђ*™j ”*:;%B:;::;.?:;n<I:;.?:;n<:; .G@—B ‰‚1Љ‚‘B‰‚1 ‰‚1.G@—B:;I4:;I'I<I$><4:;nI?<<.?:;n<:; :;I8I4:;nI?<.?:;n< 4:;nI?<!PI"!/Q#$I%!I/&'&I(.?<)* I8+ I8, I8- I8./!I"/0.?I<1.?:;nI<23.?:;<45.?:;n<61o5ы cp_autopilot.f90Яћ/»М®eu-Yiд®WЙ‡д°VЙg ‚+дЇeЙ‡д¬sтGwпiёИvз~єusgYмЦGoЦџћдЃдЛёдG ‚a‚fb‚fbдFџ!ћo*џџGтG.t‚f9ЈPИ€€ €8€®€%(3тMт3tµtЊeџ?uђd e »»»џ&tчЈЂ\ЂхЂџ«fЃ$w.АтџџШЃдтfXџџuє38ЁtШ85(‚yXЦtJ[ <v„Н(МYјИЛЧ]єeѓ‚"[sPHH0И9 [GmYМЅqXИqђhџ0HHYЙHV5yX0H8h 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ЗD$ЗD$„шЌ„$‰D$Ќ„$8‰о‰D$ЗD$іЗD$ьЗD$‰,$‰„$Ђиьяяя‹|$x№@уҐЌ„$‰D$ЗD$‰,$иьяяяЌ„$‰D$Ќ„$€‰$‰l$ЗD$иьяяя‹„$€єѓАБа…АDВ‰$иьяяя‹”$ЗD$VЗD$‰T$‰Ж‹„$€‰t$‰D$ѓА‰$иьяяя‹„$€…А~‹”$…Тt‰$иьяяя‹„$€ѓА‰D$ ‹D$xЗD$$ЗD$ЗD$,ЗD$ЗD$ёЗD$‰D$‰t$З$иьяяя…цt‰4$иьяяяѓ=ЗD$0ЗD$,ЗD$(ЗD$$ЗD$ ЗD$ЗD$„_ Ќ„$‰D$‹„$Ђ‰оЗD$іЗD$‰,$‰D$Ќ„$€‰D$иьяяя‹|$x№@уҐ‹„$ ‹‹Њ$4‹ј$‹ЇСЗ„$ђ "З„$ ‰„$€‹„$З„$¤ ‰ј$ ЗD$L‰„$њ ‹„$шЗD$HЗD$DЗD$@‰„$” ё)РѓкЌLяЇЗ„$ЇЧ‰Њ$Ё ‰„$Њ Ќ„$X‰D$4‹D$xБв”$ЗD$<‰D$0Ќ„$4‰D$$Ќ„$‰”$€ ЗD$8ЗD$,ЗD$(ЗD$ ЗD$‰D$Ќ„$(‰D$Ќ„$€‰D$Ќ„$P‰l$ЗD$‰D$З$иьяяяЌ„$1ц‰D$ЗD$‰,$иьяяя‹ ‹„$€ …ЙIс…ц‰„$Ђ„Ї\ёяяя™чю9ЖџА¶А‰у1ТЇЮ‰ччЧЃыяяя—ВВ1АБг…ЙOГ…Т…Ѕ‹”$°…Т…L\…А»DГ‰$иьяяя…А‰„$°„ў^Ў‹”$‰ґ$И‹ґ$°‹Њ$‰„$Д‰„$Р‹„$њ+„$ ‰ј$ґ‹ј$¤‰l$ѓА‰„$њ ‹„$„З„$ёЗ„$АЗ„$ј‰„$” ‹„$Ё+„$¬З„$МЗ„$ђ ѓА‰„$Ё ЌBяЇЖЗ„$ З„$¤ ‰ј$ ЌБ‰„$€ ‹„$ђ)ш)р‰„$Њ ЎР‰ВБвЌ‚‰D$Ќ„$°‰$иьяяяЎ…А„‘сяяЌ„$‰о‰D$Ќ„$8‰D$Ќј$€ЗD$0ЗD$,ЗD$(ЗD$$ЗD$ ЗD$ЗD$ЗD$ЗD$ьЗD$‰,$иьяяя№@‰|$xЌ„$€уҐЌґ$Ђ‰D$‰t$ЗD$‰,$иьяяя‹„$€ ѓАБа…АDГ‰$иьяяя‹”$€ЗD$ZЗD$‰T$‰Г‹„$€ ‰\$‰D$ѓА‰$иьяяя‹„$€ …А~‹”$€…Тt‰$иьяяя‹„$€ ѓА‰D$ ‹D$xЗD$$ЗD$ЗD$ёЗD$ЗD$ёЗD$‰D$‰\$З$иьяяя…Ыt‰$иьяяяЌ„$€‰D$‰t$ЗD$‰,$иьяяя‹„$€ єѓАБа…АDВ‰$иьяяя‹”$€ЗD$ZЗD$‰T$‰Г‹„$€ ‰\$‰D$ѓА‰$иьяяя‹„$€ …А~‹”$€…Тt‰$иьяяя‹„$€ ѓА‰D$$Ќ„$°ЗD$0ЗD$,ЗD$(ЗD$ ЗD$ЗD$ЗD$ЗD$ЗD$‰D$‰\$З$иьяяя…Ыt‰$иьяяяЎ…Аu Ў…А„тояя‰,$»З„$ђ З„$” З„$¬ З„$Ё З„$° ФЗ„$ґ З„$А ЫЗ„$Д З„$€ З„$Њ <иьяяяЎ…АЌxЋФЌґ&‰,$З„$ђ З„$” З„$ё З„$ј З„$€ З„$Њ <иьяяя‹5єЗ„$…цлTfђ‹Њ$ЌA9О‰„$t=‰В‹„$И‹Њ$°ЗD$‰,$ЇГ„$ґРЌБ‰D$иьяяяц„$€ t®‰,$ѓГиьяяя9ы…3яяя‰,$З„$ђ З„$” З„$€ З„$Њ <иьяяяйZняяѓЗ9|$xЊµкяяѓЗ9|$x}кй§кяяЌґ&1ц…А„нйяяЗ$иьяяяfђЌ„$‰о‰D$Ќ„$8‰D$Ќј$€ЗD$0ЗD$,ЗD$(ЗD$$ЗD$ ЗD$ЗD$ЗD$ЗD$ьЗD$‰,$иьяяя№@‰|$xЌ„$€уҐЌґ$Ђ‰D$‰t$ЗD$‰,$иьяяя‹„$€ єѓАБа…АDВ‰$иьяяя‹”$€ЗD$ЋЗD$‰T$‰Г‹„$€ ‰\$‰D$ѓА‰$иьяяя‹„$€ …А~‹”$€…Тt‰$иьяяя‹„$€ ѓА‰D$ ‹D$xЗD$$ЗD$ЗD$ёЗD$ЗD$ёЗD$‰D$‰\$З$иьяяя…Ыt‰$иьяяяЌ„$€‰D$‰t$ЗD$‰,$иьяяя‹„$€ єѓАБа…АDВ‰$иьяяя‹”$€ЗD$ЋЗD$‰T$‰Г‹„$€ ‰\$‰D$ѓА‰$иьяяя‹„$€ …А~‹”$€…Тt‰$иьяяя‹„$€ ѓА‰D$$Ќ„$°ЗD$0ЗD$,ЗD$(ЗD$ ЗD$ЗD$ЗD$ЗD$ЗD$‰D$‰\$З$иьяяя…Ы„sляя‰$иьяяяйfляяђЌ„$‰о‰D$Ќ„$8‰D$Ќј$€ЗD$0ЗD$,ЗD$(ЗD$$ЗD$ ЗD$ЗD$ЗD$#ЗD$ьЗD$‰,$иьяяя№@‰|$xЌ„$€уҐЌґ$Ђ‰D$‰t$ЗD$‰,$иьяяя‹„$€ єѓАБа…АDВ‰$иьяяя‹”$€ЗD$ВЗD$‰T$‰Г‹„$€ ‰\$‰D$ѓА‰$иьяяя‹„$€ …А~‹”$€…Тt‰$иьяяя‹„$€ ѓА‰D$ ‹D$xЗD$$ЗD$ЗD$ёЗD$ЗD$ёЗD$‰D$‰\$З$иьяяя…Ыt‰$иьяяяЌ„$€‰D$‰t$ЗD$‰,$иьяяя‹„$€ єѓАБа…АDВ‰$иьяяя‹”$€ЗD$ВЗD$‰T$‰Г‹„$€ ‰\$‰D$ѓА‰$иьяяя‹„$€ …А~‹”$€…Тt‰$иьяяя‹„$€ ѓА‰D$$Ќ„$°ЗD$0ЗD$,ЗD$(ЗD$ ЗD$ЗD$ЗD$ЗD$ЗD$‰D$‰\$З$иьяяя…Ы„їйяя‰$иьяяя‹„$°…А…·йяяЗD$5ЗD$lЗ$иьяяяЌvЗD$йrняяЗD$йпяяЗD$йсяяЗD$йџтяяЗD$йляяЌ„$‰D$ЗD$‰,$иьяяяЌ„$‰D$Ќ„$€‰$‰l$ЗD$иьяяя‹„$€єѓАБа…АDВ‰$иьяяя‹”$ЗD$ЗD$‰T$‰Ж‹„$€‰t$‰D$ѓА‰$иьяяя‹„$€…А~‹”$…Тt‰$иьяяя‹„$€ѓА‰D$ ‹D$xЗD$$ЗD$ЗD$,ЗD$ЗD$ёЗD$‰D$‰t$З$иьяяя…ц„¶йяя‰4$иьяяяй©йяяЗD$йьияяЎ…А…1А‹”$89”$HЌJ‰Њ$8…леяя…А…1GЗ$иьяяя‹ …Йu‹…Т„¬@‹„$@‰$иьяяя‹„$Ф…А„r@‰$иьяяя‹„$LЗ„$Ф‰$иьяяяиьяяяЎ…А…™?ЭШ‹„$ …Аt‰$иьяяя‹„$ФЗ„$ …Аt‰$иьяяя‹„$З„$Ф…Аt‰$иьяяя‹„$°З„$…Аt‰$иьяяяЃДм [^_]ГЌњ$€Ќ„$8ЗD$‰\$‰D$З$иьяяяйЩдяяЌ„$8‰D$ЗD$‰,$‰D$xиьяяяЌ„$‰D$Ќ„$€‰$‰l$ЗD$иьяяя‹„$€єѓАБа…АDВ‰$иьяяя‹”$ЗD$ЗD$‰T$‰Г‹„$€‰\$‰D$ѓА‰$иьяяя‹„$€…А~‹”$…Тt‰$иьяяя‹„$€ѓАЗD$‰D$ЗD$ЗD$ЗD$ЗD$‰\$З$иьяяя…Ыt‰$иьяяяЗD$0Ќј$€‰оЗD$,Ќњ$€ЗD$(ЗD$$ЗD$ ЗD$ЗD$ЗD$ЗD$ЗD$ЗD$ЗD$јЗ$иьяяя‹D$xЗD$0ЗD$,ЗD$( ‰D$ЗD$$ЗD$ ЗD$ЗD$ЗD$ЗD$уЗD$ьЗD$‰,$иьяяя№@уҐ‰Я‰оЗD$$ЗD$ ЗD$ЗD$,ЗD$ЗD$ёЗD$‰\$ЗD$¬З$иьяяя‹D$xЗD$0ЗD$,ЗD$( ‰D$Ќ„$€ЗD$$ЗD$ ЗD$ЗD$ЗD$ЗD$у‰D$ЗD$‰,$иьяяя№@уҐйвяяЌ„$8‰D$ЗD$‰,$иьяяяЌ„$‰D$Ќ„$€‰$‰l$ЗD$иьяяя‹„$€єѓАБа…АDВ‰$иьяяя‹”$ЗD$ЗD$‰T$‰Г‹„$€‰\$‰D$ѓА‰$иьяяя‹„$€…А~‹”$…Тt‰$иьяяя‹„$€ѓА‰D$ЗD$ЗD$ЗD$‰\$З$иьяяя…Ыt‰$иьяяяЎйщъяяЗ„$,яяяяЗ„$dйаЦяяЗ„$”яяяяЗ„$€йУХяяЗD$ ЗD$ЗD$ЗD$°З$Риьяяя‹„$8‹йRЧяяЎ‰$З„$и З„$м дЗ„$ь PЗ„$З„$а Ђ‰„$д иьяяя‹5…ц„ьЯяяЗD$(ЗD$$ЗD$ ююЗD$ЗD$ЗD$ЗD$ёЗD$ЗD$LЗD$k‰$иьяяяЗD$ююЗD$ ЗD$ЗD$ЗD$‰\$ЗD$bЗ$иьяяяЗD$ЗD$ЗD$ЗD$ЗD$ЗD$ЗD$mЗ$иьяяя‹„$X+„$\ЗD$0ЗD$,ѓА‰„$њ ‹„$„ЗD$(ЗD$$ЗD$ ‰„$” ‹„$TЗD$ЗD$ЗD$‰„$€ ‹„$ьЗD$ЗD$‰l$ЗD$FЗ$‰„$Њ З„$ђ З„$ иьяяяЗD$ЗD$ЗD$ЗD$ЗD$ЗD$ЗD$RЗ$иьяяя‹„$XЗD$0ЗD$,ЗD$(‰„$” ЎЗD$$ЗD$ ЗD$‰„$Ё ‹„$јЗD$ЗD$ЗD$‰„$ 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€ЗD$ ‰„$м ‹„$hЗD$DЗD$@ЗD$<‰„$а ‹D$xЗD$8ЗD$4‰\$‰$‰ґ$д З„$и З„$р иьяяя‹5йgҐяя‹ґ$Ђ…ц‰ґ$Ќх…¬щяяйєщяяЎЭ\$x‰,$З„$ђ З„$” –‰„$Њ З„$ё (З„$ј .З„$€ иьяяяЌ„$ЗD$‰D$‰,$ЭD$xЬ¤$ШЭњ$иьяяя‰,$иьяяяйаїяяЗD$?ЗD$lЗ$ДиьяяяЗD$;ЗD$lЗ$xиьяяя№@ѕ‹„$ Ќј$€уҐЗD$‰D$ЗD$ЗD$ЗD$ЗD$‰,$иьяяяЌ„$h‰D$Ќ„$‰$‰l$ЗD$‰D$xиьяяя‹„$єѓАБа…АDВ‰$иьяяя‹”$hЗD$ЗD$‰T$‰Г‹„$‰\$‰D$ѓА‰$иьяяя‹ґ$…ц~‹„$h…Аt‰$иьяяя‹ґ$ѓЖЃюя†ї‰Ю‰щёѓбt¶їЌsўёячЗt·ѓЗѓЖѓиf‰Wю‰Б1ТБйЁуҐt·f‰єЁt¶€‰$иьяяяЗD$ЗD$ЗD$ЗD$‰,$иьяяяЌ„$h‰D$‹D$x‰l$ЗD$‰$иьяяя‹„$єѓАБа…АDВ‰$иьяяя‹”$hЗD$ЗD$‰T$‰Г‹„$‰\$‰D$ѓА‰$иьяяя‹ґ$…ц~‹„$h…Аt‰$иьяяя‹ґ$ѓЖЃюя†›ї‰Ю‰щёѓбt¶їЌsўёячЗt·ѓЗѓЖѓиf‰Wю‰Б1ТБйЁуҐt·f‰єЁt¶€‰$иьяяя‹њ$ґ‹ј$‹ґ$ф‹„$ь‰,$‰њ$Ё З З„$ђ "З„$ ‰ј$њ ‰ґ$” З„$¤ ‰„$ З„$€ З„$Њ иьяяяЌЊ$h‰L$ЗD$ЗD$ЗD$‰l$ЈАЗD$CЗ$‰„$€ иьяяя‹„$ь‰,$‰њ$Ё З„$ђ "‰„$ ‹„$З„$ ‰ј$њ ‰ґ$” ‰„$€ ‹„$З„$¤ ‰„$Њ иьяяяЗD$ЗD$ЗD$‰ГЎ‰$А‰„$‹D$x‰D$иьяяя9њ$€ t‰\$‰,$иьяяя…Ыt‰$иьяяя‹„$‰,$З„$ђ "З„$ ‰„$њ ‹„$шЗ„$¤ ‰„$” ‹„$Д+„$ИѓА‰„$Ё ‹„$‰„$ ‹„$‰„$€ ‹„$‰„$Њ иьяяяЗD$ЗD$LЗD$‰ГЎ‰$А‰„$‹D$x‰D$иьяяя9њ$€ t‰\$‰,$иьяяя…Ыt‰$иьяяяЎї‰,$‰ыЗ„$ђ Ќґ$€З„$” „‰„$Њ З„$¤ PЗ„$Ё З„$€ Ђиьяяяѓгёt¶„$€їЌґ$‰ўёячЗt·ѓЗѓЖѓиf‰Wю‰Б1ТБйЁуҐt·f‰єЁ„ѓ№яя¶€йw№яя‰t$‰\$З$иьяяяё)рЃЖ‰D$ЗD$ ‰4$иьяяя…Ы…‹ьяяйЋьяя‰t$‰\$З$иьяяяё)рЃЖ‰D$ЗD$ ‰4$иьяяя…Ы… ыяяйыяяЗD$ЗD$ЗD$ЗD$ЗD$чЗ$иьяяя‹5Ў…цu1…А„„ёяяЌ„$ЗD$‰D$З$Eиьяяяй`ёяяђЌt&…А„SёяяЗD$ЗD$ЗD$ЗD$ЗD$ЗD$ЗD$рЗ$иьяяя‹њ$ …Ы…yЗ$иьяяя…А‰„$ „с ‹5З„$(З„$0З„$4…цЗ„$,З„$$яяяя‰ґ$З„$ЋO‹”$Мё+”$РЌz‰ј$”‹ґ$<1ЙЇЖ)р‹ґ$8‹†…ЫIЛ…Й„ѕёяяя™чщ1ТѓшћВЌI1Й=яяя—БКЌЕ1А…ЫOБ…Т…°яя…АІEР‰$иьяяя…А‰„$„„ ‹ј$<‹ґ$‹”$4‹Њ$ ‰шЇЖ)ш‹ј$8‹‡‹„$0‹ј$$9Р")ВшЌХЌБ‰T$ЗD$‰$иьяяя1Т…Ы‹„$„Що~ЭѓВѓАЭPрЭPш9ЪuоЭШлЭШ‹„$мЇр)Ж‹„$р‹°ЌDя9В‰„$Њ‰”$ЋVЌ„$‰„$€Ќ„$‰D$Ќ„$€‰$ЗD$иьяяяЌ„$€‰D$Ќ„$h‰D$‹„$€ЗD$‰$иьяяя‹„$єѓАБа…АDВ‰$иьяяя‹”$hЗD$яЗD$‰T$‰Г‹„$‰\$‰D$ѓА‰$иьяяя‹„$…А~‹”$h…Тt‰$иьяяя‹„$‹ґ$<ѓА‹”$‹ј$„ЇЦ)т‹ґ$8‹–ЗD$0ЗD$,ЗD$(‰D$$ЗD$ ЗD$ЗD$ЗD$ЗD$ЗD$‰l$‰\$З$З„$ђ З„$ З„$њ З„$” З„$¤ ‰”$Ё З„$ ‰ј$€ З„$Њ иьяяя…Ыt‰$иьяяя‹„$„‰$иьяяя‹”$9”$ЌB‰„$…Эьяя‹„$ …А„•‰$иьяяяЗD$ЗD$ЗD$ЗD$ЗD$рЗ$З„$ иьяяяЎйbыяяЌvЌ„$‰„$€‹„$,+„$lЗ„$Ђ‰„$ђ‹„$”‹ґ$иЗD$ЗD$‰„$њ‹„$dЗD$‰l$З„$ђ ‰„$”ЌBяЇ„$lЗ„$ З„$њ З„$” ЌЖ‰„$€‹„$ђЗ„$¤ З„$Ё З„$ ‰„$ЊЌ„$€‰D$Ќ„$ ‰$З„$€ З„$Њ ьяяяЗ„$ђЗ„$иьяяя‹ј$0‹њ$4‹„$$‹ґ$ 9Я‰D$x}Щј$ъ‰БѓГ‰шЌО·”$ъ¶f‰”$шЌ¶ЭБЩ¬$шЫ”$ьЩ¬$ъ‹”$ь‰”$ьЫ„$ьЩЙЫйsЭЩѓк‰”$ьЫ„$ьЩЙЮбЭБѓА9Шu¬Ќ„$ш‰„$€ ‹„$€ЗD$ЗD$ЗD$‰„$€Ќ„$ ‰D$Ќ„$€‰$‰l$З„$ђ З„$ З„$њ З„$” З„$¤ З„$Ё З„$ З„$Њ ьяяяЗ„$ђЗ„$”З„$З„$њЗ„$Њиьяяя‹„$€№|$x‹”$4‹њ$ ЭЭюЭ@Э\юЭ@‹„$0Э\ю‹ґ$$)Б9Р,Ќу‹ґ$„ѓВЊ$ЂЌОЌґ&ЭГЭ\БаѓА9Рuт‹„$ѓ„$Ђ9„$ЊЌP‰”$…тьяяйwъяяЗD$FЗD$lЗ$Tиьяяя1ТйKщяяЗD$FЗD$ЬЗ$0иьяяяЗD$5ЗD$ЬЗ$ииьяяя1АйZЈяяЗD$ЗD$ЗD$ЗD$дЗ$РиьяяяйЇ•яяЌ„$€‰D$З$иьяяяє‰„$ѓи‰ЗёHшЌw‰рБа…АDВ‰$иьяяяЗD$ПЗD$‰|$‰4$‰ВЌ„$€‰T$‰D$‰T$xиьяяяЃюя‹T$x†Ќј$€№@‰|$x‰ЦуҐ‰$иьяяя‹D$x‰$З„$и З„$м Ю‰„$ЎЗ„$З„$ФЗ„$‰„$д З„$ЫЗ„$ З„$а иьяяяЌ„$‰„$ш Ў‰$З„$и З„$м Я‰„$д З„$З„$а иьяяяЗD$ЗD$ЗD$‰$иьяяя‰$иьяяяйн“яяЗ„$йA“яяЌ„$€‰T$‰З‰t$‰$‰”$Ђ‰D$xиьяяяё)рю‰D$ЗD$ ‰4$иьяяя‹”$Ђ…Т…¦юяяй©юяя1АйЛђяяЗD$;ЗD$ЬЗ$|иьяяя1ТйЋяяЗ$DиьяяяЭШЭ$иьяяяй€ЌяяCELLBRAVAIS_LATTICELATTICE_PARAMETERCELL_DIMENSIONSDIRECT_LATTICE_VECTORSa1a2a3RECIPROCAL_LATTICE_VECTORSb1b2b3€ЁёИШишX(8hxGK-VECTORSNUMBER_OF_GK-VECTORSMAX_NUMBER_OF_GK-VECTORSGAMMA_ONLY2 pi / aUNITSK-POINT_COORDSINDEXGRID/data-file.xmlcannot open restart file for reading: cp_read_cellTIMESTEPSntSTEP0CELL_PARAMETERShthtvelgvelCELL_NOSExnhhvnhhSTEPMcp_read_cell evc0evcmbefore read_wfc meno free units to read wavefunctionscp_readfile(/,3X,"reading restart file: ",A)readcannot open restart file for reading1.4.0oldererror reading the headererror reading CP statuscannot read positions from restart filecannot read spins from restart fileLSDA restart file with a spinless runcannot read occupations from restart fileinconsistent number of spin statesACCUMULATORSIONS_POSITIONSstausveltauicdmiforceIONS_NOSEnhpclnhpdimxnhpvnhpekincmELECTRONS_NOSExnhevnhecp_readfile error reading bands infocannot read bands from restart fileEIGENVECTORSK-POINTWFC0WFC second spin component of wave functions not found! readfile WFCMLAMBDA0WARNING lambda0 not read from restart fileLAMBDAMWARNING lambdam not read from restart fileMAT_ZWARNING mat_z not read from restart fileWANNIER_CENTERSwanniercentresWARNING wannier centers not read from restart file:wfcяяяяKEEPDELETE no wave function found! (3X,"restart file read in ",F8.3," sec.",/)nprint_nfi= wrong wave functions dimension cp_writefile wrong number of states writefile no free units to write wavefunctions(/,3X,"writing restart file: ",A)writecannot open restart file for writingcp_writefile CPHartreepico-secondsBohrр?a.m.u.CHARGE-DENSITYSPIN-POLARIZATIONoccupunknownformattedWriting ldaU nsgkvectors.evclambda0cp_lambda.dat(8f15.8)lambdammat_z(3X,"restart file written in ",F8.3," sec.",/)AngstromalatVV^^Hexagonal and Trigonal PMonoclinic PMonoclinic base-centeredOrthorhombic POrthorhombic base-centered(bco)Orthorhombic body-centeredOrthorhombic face-centeredTetragonal I (bct)Tetragonal P (st)Triclinic PTrigonal Rcubic F (fcc)cubic I (bcc)cubic P (sc)freeјјФФаашш''AA[[mm~~ ‰ ‰ “ “ №№Integer overflow when calculating the amount of memory to allocateAllocation would exceed memory limitAttempt to DEALLOCATE unallocated '%s'At line 2252 of file cp_restart.f90At line 2274 of file cp_restart.f90Attempting to allocate already allocated variable '%s'At line 1142 of file cp_restart.f90At line 1143 of file cp_restart.f90At line 1144 of file cp_restart.f90At line 1345 of file cp_restart.f90At line 1396 of file cp_restart.f90At line 1409 of file cp_restart.f90At line 1410 of file cp_restart.f90At line 1411 of file cp_restart.f90At line 1617 of file cp_restart.f90At line 1659 of file cp_restart.f90At line 270 of file cp_restart.f90At line 440 of file cp_restart.f90At line 462 of file cp_restart.f90At line 762 of file cp_restart.f90At line 820 of file cp_restart.f90At line 838 of file cp_restart.f90At line 868 of file cp_restart.f90At line 910 of file cp_restart.f90itmp1mill_gcp_restart.f90tau_if_pos_ityp_isrt_mrepltaurhoauxtemp_vec?2xQ<ю?Ђ??љф1$у,$ h¤#h¤m¤/‡Љ¤•¤•¤›¤r¤ђ¤ЊО¤Ќ®ҐЌѕҐ‹ОҐ‹ЮҐЉS¦Љc¦ћ§‡ф•¤ђ¦—¦ќ¦Б¦З¦Н¦У¦Щ¦Я¦r¤«о¦3^№O•¤ђ¦•¤•¤•¤•¤Ђ§Г§r¤r¤dФ§c®ҐbS¦n 8є•¤ђ¦•¤•¤•¤•¤е§Г§r¤r¤®Ґ¤S¦ *Ё :ЁІ 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+p+X‰|$4ЌF‰D$‰РѓГ)ш…н‰D$8„®‰ичШ‰D$$‰l$‹‰D$‹A‹L$‰D$ …Й~I‹D$41ц‹|$0ЩоЌ,Е‹D$,ВЌ<ЧЌЕЌ¶1А…Ы‰ъ~ѓАЭК9ШuхѓЖп;t$uвЭШ‹„$‹P…ТЋТ‹H‹0‹P…ЙЋВ‹|$ ‹l$‹@‰\$<Бз‰|$ ‹|$$‰D$п‰ш‹|$БеЌ<З‰|$‹|$4ЌэЇЧ‹|$,‰D$$T$8ЇчЌ<э‰р‹t$0РЌ4Ж‹D$‰t$Ќq№‰t$(‰ЛЌpЌ¶‹D$…А~‹L$ё‹T$ЌvЭѓАкЭщ9рuс‹D$ ѓГD$‹D$$D$;\$(uА‹\$<‹D$,ЗD$‰\$`ЗD$T‰D$X‹D$ЗD$\ЗD$h‰D$l‹D$4‰D$d‹D$0‰D$L‹D$8‰D$PЌD$L‰$иьяяяѓД|[^_]ГЗD$$яяяяЗD$йIюяяєяяяяЗD$,йхэяяЌ¶Ќј'UWVSЃмь‹”$‹„$‹Њ$‹њ$‰T$X‹”$ ‹ґ$$‰T$‹P…Т„ѕ‰ЧчЯ‰|$@‰T$8‹ЗD$x‰T$‹P‰T$‹P‰T$ ‹P‰T$<‹P ‰T$T‹P‰T$\‹P$‰T$4‹P,+P(‹AЌzє…АDВ…ц‰D$‹‰D$(„·‹‰D$$‹ 9‰ИN1Ы…ЙIЩ…Ы‰D$l„џёяяя™чы9ГџА¶А‰Е‰Ш1ТЇГ=яяя—В‰ЦЌT5‰ЭЌ4Е1А…ЙчХOЖ…Т…Ќ…АєEР‰$иьяяя…А‰D$x„G‹З„$ЂЗ„$€З„$„‰”$Њ‰”$‹З„$”‰њ$ђ‰l$|…Т…‰1Й…яHщ…я‰|$DЗD$h„ј‹D$4Ќ¬$њ‹T$ЗD$0Ба‰D$H‹D$‰D$,‰РБаЌђ‰D$L‹D$+D$ ѓА‰D$P‹D$T+D$\ѓА‰D$Tл-fђ‹T$0‹L$HL$,‹L$L‰РѓАL$(;T$D‰D$h„5‰D$0‹D$P‹L$,‰l$З„$¤‰„$°‹D$8‰Њ$њ‹L$@З„$¬З„$ё‰„$Ё‹D$T‰„$ј‹D$<)Б‰„$ґ‰И+D$4‰„$ ‹D$(‰D$ЌD$x‰$иьяяяЎ…А„Eяяя‹D$$‰,$З„$¤З„$Ё ‰„$ З„$МСЗ„$РЗ„$њиьяяяЗD$ЗD$Ь‰,$иьяяяЗD$ЗD$‰,$иьяяяЌD$h‰D$ЗD$‰,$иьяяя‰,$иьяяя‹D$X‹\$l9Џ…ЫЋ“юяя‹„$ђЌt$p‹T$|‹L$xЗD$ВЌTС‰T$ БаЌS‰T$‰D$‹D$$»‰,$З„$¤З„$ЁЈ‰„$ З„$МЗ„$РЗ„$њиьяяя‹|$ ‰ш‰Я‰ГлђЌt&ѓЗ\$9|$t*‹D$ЭЬЗD$‰t$‰,$Э\$pиьяяяц„$њtЙ‰,$иьяяя‹D$ѓD$ѓD$ 9D$…Iяяяй¤эяя‹D$x…А„#‰„$ЃДь[^_]йьяяя‹D$$‰,$З„$¤З„$ЁЎ‰„$ З„$МСЗ„$РЗ„$њиьяяяЗD$ЗD$ц‰,$иьяяяЌD$lЗD$‰D$‰,$иьяяя‰,$иьяяяй`юяяЗD$@яяяяЗD$8й9ыяя‰D$,‹D$$Ќ¬$њ‰,$З„$¤З„$Ёњ‰„$ З„$њЂиьяяя‰,$иьяяя‹D$,й'ьяяЎ‰D$$йAыяя1нйlыяяЗ$DиьяяяЗD$XЗD$lЗ$lиьяяяЗ$иьяяяЌ¶Ќј'UWVSѓм|‹„$ђ‹”$”‹H…Й„!‰ОчЮ‰t$‰L$,‹H +H‹X+X‹x‹0ЌA‰D$‹jѓГ‹D$‰|$4‰t$0)ш…н‰D$8„И‰ичШ‰D$$‰l$‹‹L$‰D$(‹B…Й‰D$ ~K‹D$4Що‹t$,‹|$0Ќ,Е‹D$Ќхр1цЌ<ЗЌt&1А…Ы‰ъ~ѓАЭК9ШuхѓЖп;t$uвЭШ‹Њ$‹ґ$‹„$‹I<‹~$‹v ‹@8‰L$‹Њ$‰t$<‹Q…ТЋБ‹Q…ТЋ¶‹L$ ѓА‹l$‹t$(Ї|$<Бб‰L$ ‹L$$‰\$<йЌ4О‹L$,‰t$‹t$4БеЇББж‰t$$‹t$0ЇщD$№‰ЛЌЖ‰D$ЌB‰D$(‹D$БзЌpЌґ&‹D$…А~‹L$ё‹T$ЌvЭѓАкЭщ9рuс‹D$ ѓГD$‹D$$D$;\$(uА‹\$<‹D$,ЗD$‰\$`ЗD$T‰D$X‹D$ЗD$\ЗD$h‰D$l‹D$4‰D$d‹D$0‰D$L‹D$8‰D$PЌD$L‰$иьяяяѓД|[^_]ГЗD$$яяяяЗD$й/юяяЗD$яяяяЗD$,йЦэяяЌvЌј'UWVSѓм‹T$‹D$,‹Z…Ыtj‰ЮчЮ‹x‹ ‹R…я~R‹|$ ‹(‹?9п|F)п;x‰<$}<‹l$$‹}‹h9п|.)п;x‰э}%‹<$ѓЕ)ЦЇк‹D$(ѓЗЇЯхЭЭЭйЌґ&ѓД[^_]Гѕяяяя»лЋnewnlinitnewnliinit: recomputing the pseudopotentials tables invalid dual? ecutoffs_setup No USPP: set ecutrho=4*ecutwfcsetup alat too small cut-off setup (/,3X,'Energy Cut-offs',/ ,3X,'---------------',/ ,3X,'Ecutwfc = ',F6.1,' Ry, ', 3X,'Ecutrho = ',F6.1,' Ry, ', 3X,'Ecuts = ',F6.1,' Ry',/ ,3X,'Gcutwfc = ',F6.1,' , ', 3X,'Gcutrho = ',F6.1,' ', 3X,'Gcuts = ',F6.1)(3X,"Reference Cell alat is",F14.8,1X,"A.U is used to Compute Gcutoffs:")( 3X,'modified kinetic energy functional, with parameters:',/, 3X,'ecutz = ',f8.4,' ecsig = ', f7.4,' ecfix = ',f6.2)( 3X,'NOTA BENE: refg, mmx = ', f10.6,I6 )( 3X,'Eigenvalues calculated without the kinetic term contribution')( 3X,'Orthog. with lagrange multipliers : eps = ',E10.2, ', max = ',I3)(/,3X,'Electronic states',/ ,3X,'-----------------',/ ,3X,'Number of Electrons= ',I5,', of States = ',I5,/ ,3X,'Occupation numbers :')(2X,10F5.2)(/,3X,'Electronic states',/ ,3X,'-----------------',/ ,3X,'Local Spin Density calculation',/ ,3X,'Number of Electrons= ',I5)( 3X,'Spins up = ', I5, ', occupations: ')( 3X,'Spins down = ', I5, ', occupations: ')(/,3X,'WARNING: system charge = ',F12.6)(//,3X,'Exchange and correlations functionals',/ ,3X,'-------------------------------------')(//,3X,'Ions Simulation Parameters',/ ,3X,'--------------------------')( 3X,'Ions are not allowed to move')( 3X,'Ions are allowed to move')( 3X,'Ions dynamics with steepest descent')( 3X,'Ions dynamics with newton equations')( 3X,'the temperature is computed for ',i5,' degrees of freedom')( 3X,'ion dynamics with fricp = ',f7.4,' and greasp = ',f7.4)( 3X,'Initial ion velocities read from input')( 3X,'Zero initial momentum for ions')( 3X,'Ionic position (from input)', /, 3X,'sorted by specie, and converted to real a.u. coordinates')( 3X,'Initial random displacement of ionic coordinates',/, 3X,' specie amplitude')( 3X,I7,2X,F9.6)(3X,'Species ',I3,' atoms = ',I4,' mass = ',F12.2, ' (a.u.), ', F12.2, ' (amu)', ' rcmax = ', F6.2, ' (a.u.)' )(3X,3(1X,F12.6))( 3X,'Ionic position will be re-read from restart file')( 3X,'Ionic position read from input file') Temperature control not allowed with steepest descent ions_print_info( 3X,'Ionic temperature is not controlled') Velocity rescaling not compatible with random velocity initialization Velocity rescaling and Nose thermostat are incompatible Nose thermostat not compatible with random velocity initialization( 3X,'Ionic temperature control via ', 'canonical velocities rescaling :',/ ,3X,'temperature required = ',F10.5,'K, ', 'tolerance = ',F10.5,'K')(/,3X,'NOT all atoms are allowed to move ')( 3X,' indx ..x.. ..y.. ..z..')(/,3X,'All atoms are allowed to move')( 3X,I4,3(1X,L5))( 3X,'Ionic temperature control via ', 'rescaling of velocities :',/ ,3X,'temperature required = ',F10.5,'K, ', 'tolerance = ',F10.5,'K')( 3X,'Ionic temperature control via nose thermostat')(//,3X,'Cell Dynamics Parameters (from STDIN)',/ ,3X,'-------------------------------------')( 3X, 'internal stress tensor calculated')( 3X,'Simulation cell read from STDIN')( 3X,'Starting cell generated from CELLDM')( 3X,'Cell parameters will be re-read from restart file')( 3X,'Constant VOLUME Molecular dynamics')( 3X,'cell parameters are not allowed to move')( 3X,'Volume dynamics with steepest descent')( 3X, 'cell parameters dynamics with frich = ',f7.4, 3X, 'and greash = ',f7.4 )( 3X,'Volume dynamics with newton equations')( 3X,'cell parameters dynamics with nose` temp. control' )( 3X,'Volume dynamics: the temperature is not controlled')( 3X,'Zero initial momentum for cell variables')( 3X,'Constant PRESSURE Molecular dynamics:',/ ,3X,'External pressure (GPa) = ',F11.2,/ ,3X,'Volume mass = ',F11.2) Reciprocal Space Mesh ---------------------(3X,'Large Mesh',/, ' Global(ngm_g) MinLocal MaxLocal Average')( 3I15, F15.2 )(3X,'Smooth Mesh',/, ' Global(ngms_g) MinLocal MaxLocal Average') Wow! some processors have no G-vectors gmeshinfo (3X,'Wave function Mesh',/, ' Global(ngw_g) MinLocal MaxLocal Average')(/,3X,'Small box Mesh')( 3X, 'ngb = ', I12, ' not distributed to processors' )( 3X, "Using constrained dynamics")( 3X, "number of constrain and tolerance: ", I5, D10.2)( 3X, "constrain ", I5, " type distance ")( 3X, " atoms ", I5, I5, " target dist ", F10.5)formf rgrid not allocated formf upf not allocated (/,3x,'formf: eself=',f12.5)(3x,'formf: vps(g=0)=',f12.7,' rhops(g=0)=',f12.7)(3x,'formf: sum_g vps(g)=',f12.7,' sum_g rhops(g)=',f12.7)(" Delta V(G=0): ",f10.6,"Ry, ",f11.6,"eV")constraints contribution to stress(1x,f12.5,1x,f12.5,1x,f12.5/ 1x,f12.5,1x,f12.5,1x,f12.5/ 1x,f12.5,1x,f12.5,1x,f12.5//)р?Nnlinit( //, 3X,'Pseudopotentials initialization',/, 3X,'-------------------------------' ) nlinit (//,3X,'Common initialization' )(/,3X,'Specie: ',I5)(20x,a) dion (2x,i2,' indv= ',i2,' ang. mom= ',i2)(8f9.4) wrong dimensions qvan2b lp out of bounds not implemented рї wrong dimensions (2) qvan2 dqvan2b Dense("dotcsc =",12f18.15)nlflprefor(26x,a,2i4) lambda nudx, spin = print only first (9f8.4)cplib.f90tmpdhtempbecbetaqgbqqdqgbdbetavxcbecpcp_tmpbecp_tmpbecdrfion_tmplambda_replInteger overflow when calculating the amount of memory to allocateAllocation would exceed memory limitAttempt to DEALLOCATE unallocated '%s'At line 1032 of file cplib.f90At line 1035 of file cplib.f90Attempting to allocate already allocated variable '%s'At line 1126 of file cplib.f90At line 1127 of file cplib.f90At line 1128 of file cplib.f90At line 1131 of file cplib.f90At line 1132 of file cplib.f90At line 1522 of file cplib.f90At line 1632 of file cplib.f90At line 1633 of file cplib.f90At line 1634 of file cplib.f90At line 1842 of file cplib.f90At line 1849 of file cplib.f90At line 1447 of file cplib.f90333333у?љ™™™™™©?-Cлв6?:Њ0вЋyE>-DTы!@н¬СОЌ{њ@я±@»Ь@1ЇЇ@6;@Ђ@¬Е'7 A?љUКа,іJ•/0^ње<о<ю:6:F7`6љe A&‘ђ}F@шцQс%‘ђ}џ Hз%‘ђ}џ \ЄЊЄЊКЊ t t9;ЬЊGтЊSЌgЌH t t9|,Ќ€BЌњXЌp t‘ђ}ЦrЌ… tsоVЏ« ts t t3цoЏА ts)~Џ5”Џ:ЄЏ?¶Џwэ<ЅV<&!я,&DjWmmx:#&7:)&k ‘7 Зй=<цЗќb<єшІ6яёKі{Аў &<Аа&D> юЙп г&<·9Ыь ,%А дV&tcpЯ±Ы 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ЗD$L€ЗD$P"ЗD$иьяяя‰$иьяяяЗD$З$GиьяяяЗD$З$ЄиьяяяЗD$З${иьяяяЗD$З$±иьяяяЗD$З$µиьяяяЗD$З$№иьяяяЗD$З$їиьяяяйzшяяђЌt&ЗD$З$GиьяяяйТчяяЌґ&Ў‰$ЗD$$ЗD$(‰D$ ЗD$LИЗD$P!ЗD$иьяяя‰$иьяяяЗD$З$йиьяяяЗD$З$чиьяяяЗD$З$эиьяяяЗD$З$иьяяяЗD$ З$иьяяяЗD$ З$иьяяяЗD$З$#иьяяяЗD$З$.иьяяяЗD$З$3иьяяяЗD$З$;иьяяяЗD$З$@иьяяяЗD$ З$PиьяяяЗD$З$]иьяяяЗD$З$dиьяяяЗD$ З$oиьяяяЗD$З$|иьяяяЗD$З$‹иьяяяЗD$ З$™иьяяяиьяяяй»цяяcpr_totalmain_loopcpr_md(/," * Physical Quantities at step:",I6)(5X,"Pressure of Nuclei (GPa)",F20.5,I7)(5X,"Pressure Total (GPa)",F20.5,I7)р?н¬СОЌ{њ@ ("Occupations in CPR:")(10F9.6)("NOTE: eigenvalues are not computed without ortho")("Occupations :")(/,3X,"Exact Exchange is turned on ...")(/,3X,'MAIN:',10X,'EKINC (thr)', 10X,'DETOT (thr)',7X,'MAXFORCE (thr)')(3X,'MAIN: ',3(D14.6,1X,D8.1))(3X,'MAIN: convergence achieved for system relaxation')(/5x,"Called by MAIN_LOOP:")total_timeinitialize(/5x,"Called by INIT_RUN:")init_readfilewf_start(/5x,"Called by CPR:")move_electronsmove_ionwf_close_opt(/5x,"Called by WANNIER_MODULES:")wf_initwf_1wf_2ddyn_uortho_u(/5x,"Called by EXACT_EXCHANGE:")exact_exchangeself_vgetpairvexx_gs_setupexx_pairsr_orbitaltotalenergyvl2vgsend_psisendvsend_psi_barriersend_psi_waitgetvofrgetvofr_qlmgetvofr_boundgetvofr_geterhogetvofr_hpotcgexx_cell_derv(/5x,"Called by CELL_DYNAMICS:")formf(/5x,"Called by move_electrons:")rhoofrvofrhodforcecalphinewdnlfl(/5x,"Called by new_ns:")new_ns:forcprojwfc_hubdndtau(/5x,"Called by ortho:")ortho_iterrsgrhosetsigsettausetorthoupdatcgram(/5x,"Small boxes:")rhovfftbset_ccforcecc(/5x,"Low-level routines:")prefornlfqnlsm1nlsm2fftfftsfftwfft_scatterbetagxqradxtmp_clk1tmp_clk2tmp_clk3nlinitinit_dimnewnlinitfrom_scratchfrom_restartnew_nsstrucfcalbec(/5x,"Called by tsvdw:")ts_vdwtsvdw_pairtsvdw_rhotottsvdw_screentsvdw_vefftsvdw_dvefftsvdw_energytsvdw_wfforceALLTOALLInteger overflow when calculating the amount of memory to allocateAllocation would exceed memory limitAttempting to allocate already allocated variable '%s'Attempt to DEALLOCATE 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‰D$‰4$ЗD$иьяяяЌC@‰D$‰4$ЗD$иьяяяЌCH‰D$‰4$ЗD$иьяяяЌCh‰D$‰4$ЗD$иьяяяЌC`‰D$‰4$ЗD$иьяяяЌѓђ‰D$‰4$ЗD$иьяяяЌC0‰D$‰4$ЗD$иьяяяЌC8‰D$‰4$ЗD$иьяяяЌCP‰D$‰4$ЗD$иьяяяЌѓ‰D$‰4$ЗD$иьяяяЭChЬc`‰|$‰4$ЗD$Э\$иьяяяЭC8Ьѓ€ЬЈЂ‰|$‰4$ЗD$Э\$иьяяяЭѓЬc0ЭChЬc`ЮБЭC8Ьѓ€ЬЈЂ‰|$‰4$ЗD$ЮБЭ\$иьяяя‰4$иьяяяЃДp[^_ГђЎЌ\$‰$Ќt$ЗD$(шЗD$L‰D$ ЗD$PKЗD$иьяяя‰$ЗD$ЗD$иьяяя‰$ЗD$ЗD$иьяяя‰$ЗD$ЗD$иьяяя‰$ЗD$ЗD$иьяяя‰$ЗD$ЗD$иьяяя‰$ЗD$ЗD$Аиьяяя‰$ЗD$ЗD$иьяяя‰$ЗD$ЗD$иьяяя‰$ЗD$ЗD$иьяяя‰$ЗD$ЗD$ђиьяяя‰$ЗD$ЗD$ иьяяя‰$ЗD$ЗD$ёиьяяя‰$ЗD$ЗD$°иьяяя‰$ЗD$ЗD$Ёиьяяя‰$ЗD$ЗD$Ииьяяя‰t$‰$ЗD$ЭЬ%ђЭ\$иьяяя‰t$‰$ЗD$Э°ЬЬ%Э\$иьяяя‰t$‰$ЗD$ЭИЬ%ёЭЬ%ђЮБЭ°ЬЬ%ЮБЭ\$иьяяя‰$иьяяяЃДp[^_Г‰цЌј'UWVSЃмЊ‹„$¤‹ґ$Ё‹¬$ ‹ј$ґ‰D$‹„$¬…цЗD$4‰D$‹„$°‰D$„`‹Ќ\$,‰$ЗD$8”ЗD$,Ђ‰T$0иьяяя‰$иьяяя‹‰$ЗD$4ЗD$8•‰T$0ЗD$,Ђиьяяя‰$иьяяя‹‰$ЗD$4ЗD$8–‰T$0ЗD$\LЗD$`=ЗD$,иьяяяЗD$‰t$‰$иьяяя‰$иьяяя‹‰$ЗD$4ЗD$8—‰T$0ЗD$\ЊЗD$`=ЗD$,иьяяяЌ– ‰T$ЗD$‰$иьяяя‰$иьяяя‹‰$ЗD$4ЗD$8‰T$0ЗD$\МЗD$`=ЗD$,иьяяяЌV‰T$ЗD$‰$иьяяя‰$иьяяя‹‰$ЗD$4ЗD$8™‰T$0ЗD$\ЗD$`=ЗD$,иьяяяЌ–Ђ‰T$ЗD$‰$иьяяя‰$иьяяя‹‰$ЗD$4ЗD$8љ‰T$0ЗD$\LЗD$`=ЗD$,иьяяяЌ–€‰T$ЗD$‰$иьяяя‰$иьяяя‹‰$ЗD$4ЗD$8›‰T$0ЗD$\ЊЗD$`=ЗD$,иьяяяЌV@‰T$ЗD$‰$иьяяя‰$иьяяя‹‰$ЗD$4ЗD$8њ‰T$0ЗD$\МЗD$`=ЗD$,иьяяяЌVH‰T$ЗD$‰$иьяяя‰$иьяяя‹‰$ЗD$4ЗD$8ќ‰T$0ЗD$\ЗD$`=ЗD$,иьяяяЌVh‰T$ЗD$‰$иьяяя‰$иьяяя‹D$…А„хѓ8ЋмЎ‰$ЗD$4ЗD$8 ‰D$0ЗD$,Ђиьяяя‰$иьяяяЎ‰$ЗD$4ЗD$8Ў‰D$0ЗD$\LЗD$`=ЗD$,иьяяяЌF ‰D$ЗD$‰$иьяяя‰$иьяяяЎ‰$ЗD$4ЗD$8ў‰D$0ЗD$\ЊЗD$`=ЗD$,иьяяяЌF0‰D$ЗD$‰$иьяяя‰$иьяяяЎ‰$ЗD$4ЗD$8Ј‰D$0ЗD$\МЗD$`=ЗD$,иьяяяЌF8‰D$ЗD$‰$иьяяя‰$иьяяяЎ‰$ЗD$4ЗD$8¤‰D$0ЗD$\ЗD$`=ЗD$,иьяяяЌ†ђѓЖ‰D$ЗD$‰$иьяяя‰$иьяяяЎ‰$ЗD$4ЗD$8Ґ‰D$0ЗD$\LЗD$`=ЗD$,иьяяяЗD$‰t$‰$иьяяя‰$иьяяя‹u…ц„|‹L$…Й„в‹T$…Т„ЦЎ‰$ЗD$4ЗD$8є‰D$0ЗD$\Њ ЗD$`*ЗD$,иьяяя‰$иьяяяЎ‰$ЗD$4ЗD$8»‰D$0ЗD$\ё ЗD$`*ЗD$,иьяяя‰$иьяяяЎ‰$ЗD$4ЗD$8А‰D$0ЗD$\д ЗD$`YЗD$,иьяяяЗD$ЗD$‰$иьяяя‹D$ЗD$‰$‰D$иьяяя‰$иьяяяЎ‰$ЗD$4ЗD$8Б‰D$0ЗD$\@ ЗD$`YЗD$,иьяяяЗD$ЗD$‰$иьяяя‹D$ЗD$‰$‰D$иьяяя‰$иьяяя…яt_‹…АtYЎ‰$ЗD$4ЗD$8Е‰D$0ЗD$\њ ЗD$`=ЗD$,иьяяяЗD$ЗD$‰$иьяяя‰$иьяяяЃДЊ[^_]йьяяяЗD$ЗD$ЗD$\ ЗD$` З$y иьяяяйщэяяЌґ&ЎЌ\$,‰$ЗD$8ЄЗD$\Њ‰D$0ЗD$`NЗD$,иьяяяЗD$ЗD$‰$иьяяяЗD$ЗD$‰$иьяяяЗD$ЗD$‰$иьяяяЗD$ЗD$‰$иьяяяЗD$ЗD$‰$иьяяяЗD$ЗD$‰$иьяяяЗD$ЗD$‰$иьяяяЗD$ЗD$‰$иьяяяЗD$ЗD$‰$иьяяя‰$иьяяяиьяяя…А„ьяяЎ‰$ЗD$4ЗD$8Ї‰D$0ЗD$\ЬЗD$`ЂЗD$,иьяяяиьяяяЌD$ ‰D$ЗD$‰$Ь ЩаЭ\$ иьяяяЗD$ЗD$‰$иьяяя‰$иьяяяй&ьяяЌґ&S»Ѓм€‹Њ$ђЩоЭИ‹A‹…АEШ‹A+A1ЙѓАIИ…Йt БгѓБёЭѓАЪША9ИЮБuсЭИЭ°Ќ\$,ЬЎ‰$ЗD$4ЗD$8ЃЬ%‰D$0ЗD$\Ь ЗD$`вЗD$,ЭT$ЩЙЬ%ёЭЬ%ђЮБЮБЭ\$иьяяяЌD$‰D$‰$ЗD$иьяяя‰$ЗD$ЗD$Ииьяяя‰$ЗD$ЗD$ёиьяяяЌD$ ‰D$‰$ЗD$ЭЬ%ђЭ\$ иьяяяЌD$‰D$‰$ЗD$иьяяя‰$иьяяяЃД€[Гfђ‹D$ЭЂЂЭЭ@@ЭЭ@PЭЁЭ@HЭЭЂђЭ ЭЂ€ЭЭЂ ЭЭ@`ЭђЭ@8Э°Э@0ЭёЭ@(ЭЭ@xЭЭ@pЭЭ@hЭЭ@ЭЮВЩЙЮЕЩМЮВЩЙЮГЮВЮйЭЭГenergies.f90(/,/ ,6X,' ETOT .... = ',F18.10,/ ,6X,' EKIN .... = ',F18.10,/ ,6X,' EHT ..... = ',F18.10,/ ,6X,' ESELF ... = ',F18.10,/ ,6X,' ESR ..... = ',F18.10,/ ,6X,' EH ...... = ',F18.10,/ ,6X,' EPSEU ... = ',F18.10,/ ,6X,' ENL ..... = ',F18.10,/ ,6X,' EXC ..... = ',F18.10,/ ,6X,' VXC ..... = ',F18.10,/ ,6X,' EVDW .... = ',F18.10,/ ,6X,' EHTE .... = ',F18.10,/ ,6X,' EHTI .... = ',F18.10,/ ,6X,' ENT ..... = ',F18.10,/ ,6X,' EBAND ... = ',F18.10,/ ,6X,' EXC-VXC ............................. = ',F18.10,/ ,6X,' EHTI+ESR-ESELF ...................... = ',F18.10,/ ,6X,' EBAND-EHTE+(EXC-VXC)+(EHTI+ESR-ESELF) = ',F18.10)(6X,' total energy = ',F18.10,' Hartree a.u.')(6X,' kinetic energy = ',F18.10,' Hartree a.u.')(6X,' electrostatic energy = ',F18.10,' Hartree a.u.')(6X,' eself = ',F18.10,' Hartree a.u.')(6X,' esr = ',F18.10,' Hartree a.u.')(6X,' pseudopotential energy = ',F18.10,' Hartree a.u.')(6X,' n-l pseudopotential energy = ',F18.10,' Hartree a.u.')(6X,' exchange-correlation energy = ',F18.10,' Hartree a.u.')(6X,' hartree energy = ',F18.10,' Hartree a.u.')(6X,' hartree ehte = ',F18.10,' Hartree a.u.')(6X,' hartree ehti = ',F18.10,' Hartree a.u.')(6X,' van der waals energy = ',F18.10,' Hartree a.u.')(6X,' emass kinetic energy = ',F18.10,' Hartree a.u.')(//' total energy = ',f20.11,' Hartree a.u.'/ ' kinetic energy = ',f14.5,' Hartree a.u.'/ ' electrostatic energy = ',f14.5,' Hartree a.u.'/ ' esr = ',f14.5,' Hartree a.u.'/ ' eself = ',f14.5,' Hartree a.u.'/ ' pseudopotential energy = ',f14.5,' Hartree a.u.'/ ' n-l pseudopotential energy = ',f14.5,' Hartree a.u.'/ ' exchange-correlation energy = ',f14.5,' Hartree a.u.'/ ' average potential = ',f14.5,' Hartree a.u.'//)(//' exx energy = ',F14.5,' Hartree a.u.'/ ' total energy with exx = ',F14.5,' Hartree a.u.' / ) sic without parameters? print_energies ('Sic contributes in Mauri&al. approach:')('--------------------------------------')(6X,' hartree sic_ehte = ',F18.10,' Hartree a.u.', 1X, 'corr. factor = ',F6.3)(6X,' sic exchange-correla energy = ',F18.10,' Hartree a.u.', 1X, 'corr. factor = ',F6.3)(6X,' external force energy = ',F18.10,' Hartree a.u.')(' *** TOTAL ENERGY : ',F14.8,/ ,' eband : ',F14.8,/ ,' eh : ',F14.8,/ ,' xc : ',F14.8,/ ,' eii : ',F14.8)Й‹§З їїЩм€—њ°имД‘Y^utvmH—tvtst8‡Hєtvts t8ћHЬtvtst8ёHяtvtsЂt8ТH"tvts€t8йHDtvts 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would exceed memory limitAt line 267 of file ensemble_dft.f90At line 268 of file ensemble_dft.f90At line 269 of file ensemble_dft.f90At line 270 of file ensemble_dft.f90At line 271 of file ensemble_dft.f90c0diagz0tbecdiage0fmat0psihpsiensemble_dft.f90(4x,' ensemble-DFT calculation =',l5)(4x,' grand-canonical calculation =',l5)(/4x,'=====================================' /4x,'| ensemble-DFT parameters |' /4x,'=====================================' /4x,'| ninner =',i10,' |' /4x,'| etemp =',f10.5,' a.u. |' /4x,'| ismear =',i10,' |' /4x,'| fermi energy =',f10.5,' a.u. |' /4x,'=====================================')Full inner-cycle every: IterationsWith step :grand-canonical not yet implemented ensemble_initval smearing not implemented occupation method not implementedp ` P P P P @ 0 0 0 @ @ @ -10c-scold-smearingcscs1cs2f-dfdfermi-diracgg-sgaussiangaussian-splinesgsh-dhdhermite-deltam-vmarzari-vanderbiltmv ўўЈЈ¦ ¦ ііµµёё»»ѕѕ АА ЛЛММПП ЧЧззййммо о 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‹T9ВNВ‰D$\‰БЫD$\ЩАЩъЫи{ЭШЭ$‰D$ иьяяя‹L$ лЭЩЩ|$Z·D$Zґf‰D$XЩl$XЫ\$\Щl$Z‹T$\ЇТ9Щ‰T$hЌ Эяя…я…ЭяяЗ„$ДЗ„$И‰,$‰ґ$ьЗ„$,З„$иЗ„$АЗ„$м З„$рЗЗ„$јPиьяяяЌD$h‰D$ЗD$‰,$иьяяя‰,$иьяяяЗD$,ЗD$ ЗD$\‰t$З$Киьяяя‹йKЬяяЎѓА‰ВБвЌ‚‹P‰T$\ЫD$\ЩАЩъЫи{ЭШЭ$‰T$ иьяяя‹T$ лЭЩЩ|$Z·D$Zґf‰D$XЩl$XЫ\$\Щl$Z‹D$\ЇА9Ъ‰D$hЌЭЫяя…я…ХЫяяЗ„$ДЗ„$ИчйЛюяяЗD$^ЗD$ ЗD$\ЗD$З$Киьяяяй;ЫяяЗD$ЗD$ ЗD$\ЗD$З$КиьяяяйНЫяяЭШЗD$jЗD$ ЗD$\ЗD$”З$КиьяяяЭйБЪяяЭШЗD$^ЗD$ ЗD$\ЗD$4З$КиьяяяЭйzЪяяЭШЗD$^ЗD$ ЗD$\ЗD$ФЗ$КиьяяяЭй1ЪяяЭШЗD$jЗD$ ЗD$\ЗD$`З$КиьяяяЭйжЩяяЎ‰,$З„$ДЗ„$Иґ‰„$АЗ„$м€З„$р¤З„$јиьяяя‰,$иьяяяиьяяяfђй¶ЧяяЗD$‘ЗD$ ЗD$\ЗD$l З$Киьяяя‹йЗЩяяЗD$¤ЗD$ ЗD$\ЗD$ИЗ$Киьяяя‹Ў9ГЏЂЩяяйѓЩяяЗD$hЗD$ ЗD$\ЗD$`З$КиьяяяЎ‹й/ЩяяЗ$\иьяяяЗD$ЗD$З$8иьяяяѓА‰ВБкРСшЈй>ЪяяѓВ‰СБйКСъ‰йЪяяЗD$ ЗD$З$ЁиьяяяЗD$ЗD$З$„иьяяя1АйиЫяяcross derivative not yet implemented for this nord2fornberg((Hx°р8 € H’Рр€VЧЉ1Йз npsp in exx_setup =number of points in the 1st sphere does not matchSTOP in exx_setupnumber of points in the 2nd sphere does not match ERROR: Wrong parameter in CALL of Fornberg STOP in init_varnumber of points in the 1st shell does not matchnumber of points in the 2nd shell does not matchnumber of points in the 3rd shell does not matchnumber of points in the 4th shell does not match(/,3X,"----------------------------------------------------")(3X,"Exact Exchange Using Wannier Function Initialization")(3X,"----------------------------------------------------")(/,3X,"Parallelization info :")(5X,"electronic states ",3X,I7)(5X,"MPI tasks ",3X,I7)(5X,"OpenMP threads/MPI task",3X,I4)(5X,"Taskgroups ",3X,I7)(/,3X,"This is an exact exchange calculation from scratch.",/ ,3X,"To generate Wannier functions, exact exchange will",/ ,3X,"be turned off in the beginning ... ")(/,3X,"parameters used in exact exchange calculation",/ ,5X,"radius to compute pairs:",F6.1,1X,"A.U.",3X,"maximum number of neighbors:",I5)(/,3X,"parameters used to solve Poisson equation",/ ,5X,"radius for self potential:",F6.1,1X,"A.U." ,3X,"radius for pair potential:",F6.1,1X,"A.U.",/ ,5X,"Poisson solver discretized using",I4,3X,"points in each dimension")(/,3X,"parameters used for multipole expansion",/ ,5X,"radius for self potential:",F6.1,1X,"A.U." ,3X,"radius for pair potential:",F6.1,1X,"A.U.",/ ,5X,"maximum angular momentum:",I4)EXX calculation error : The exx_ps_rcut_pair should be set smaller than or equal to the exx_ps_rcut_selfexx_moduleEXX calculation error : The exx_ps_rcut_pair should be set smaller than the exx_me_rcut_pairEXX calculation error : The exx_ps_rcut_pair should be set smaller than the exx_me_rcut_selfEXX calculation error : The exx_me_rcut_pair should be set smaller than or equal to the exx_me_rcut_selfEXX calculation error : The exx_ps_rcut_self should be set smaller than the exx_me_rcut_selfEXX calculation error : number of MPI tasks has to be integer multiple of number of electronic states EXX calculation error : for systems with few electronic states (less than nr3x) the number of MPI tasks has to be less or equal to the number of electronic states EXX calculation error : for odd number of electronic states the number of MPI tasks has to be less or equal to the number of electronic states (3X,"EXX calculation error : use -ndiag N option in the execution of cp.x. Set N to any perfect square number which is equal to or less than the number of electronic states ***** Use -ndiag",1X,I7)EXX calculation error : use taskgroup (-ntg) = 1 when number of MPI tasks is less or equal to the number of electronic statesEXX calculation error : (nr1x * nr2x) is not integer multiple of the number of task groups. Change task groups such that (nr1x * nr2x) becomes integer multiple of the number of task groups. Otherwise restrict number of MPI tasks up to the number of electronic states.EXX calculation error : (nr1x * nr2x) is an odd number. The calculation will work when the number of MPI tasks is smaller than or equal to the electronic bands. Otherwise, change ecutwfc to make (nr1x * nr2x) an even number.EXX calculation error : number of electronic states is not integer multiple of two times the number of task groups. Either change the number of taskgroups or restrict number of MPI tasks up to the number of electronic states.*************************************************************************************************************************** EXX PARALLELIZATION SUGGESTION *****************************You may want to use number of MPI tasks = (combined with -ntg 2)You may want to change number of taskgroups (-ntg) to ***************************** Possible Solutions *****************************For the following error printing, we offer the following solutions: 1. (generic) Use numer of MPI tasks equal to the number of electronic states and -ntg 1 2. (advance) Tune numer of MPI tasks as integral multiple of the number of electronic states such that this number is greater than or equal to the nr3x * (Taskgroups number) Notice that the (Taskgroups number) should be at least 2. (See EXX PARALLELIZATION SUGGESTION above)EXX calculation error : One needs number of task groups = 2^n where n is a positive integer when number of MPI tasks is greater than the number of electronic states. See above for Possible SolutionsEXX calculation error : One needs number of task groups = 2^n where n is a positive integer when number of MPI tasks is greater than the number of electronic states.EXX calculation error : (nr3x * number of taskgroups) is greater than the number of MPI tasks. Change the number of MPI tasks or the number of taskgroups or both. To estimate ntg, find the value of nr3x in the output and compute (MPI task/nr3x) and take the integer value.Non self-consistent EXX calculation is possibly not workingEXX calculation is not working when number of MPI tasks (nproc_image) is not integer multiple of number of taskgroups(/,3X,"This is a variable cell calculation. In this implementation",/ ,3X,"the number of grid points used in Poisson sphere and",/ ,3X,"multipole expansion sphere are kept constant as computed",/ ,3X,"from the simulation cell given in the input...")(/3X,"cell from input:")(3X,3F12.6)(/,3X,"number of grid points in Poisson spehere ",/ ,5X,"self potential:",I8,3X,"pair potential:",I8)(/,3X,"number of grid points in multipole expansion spehere: ",/ ,5X,"self potential:",I8,3X,"pair potential:",I8)exx_module.f90clmcoe_1st_dervcoekeexx_potentialmy_nxyzmy_nbspindex_my_nbsprk_of_obtllindex_of_obtlrhoprvwcAttempting to allocate already allocated variable '%s'At line 366 of file exx_module.f90Allocation would exceed memory limitAt line 373 of file exx_module.f90At line 374 of file exx_module.f90Integer overflow when calculating the amount of memory to allocateAt line 380 of file exx_module.f90At line 386 of file exx_module.f90At line 394 of file exx_module.f90At line 478 of file exx_module.f90At line 479 of file exx_module.f90At line 503 of file exx_module.f90At line 504 of file exx_module.f90At line 505 of file exx_module.f90At line 565 of file exx_module.f90At line 568 of file exx_module.f90?«Є*>«Є*=«ЄЄ=‰€ АА?А>а?r1?@UUUUUUе?UUUUUUµї333333Гї‘?љ™™™™™й?љ™™™™™Йї8Ѓ8ЃЈ?ФAФAmїЫ¦ЄЄЄк?М…|ћзyОї‡qћзy®?*{TEQ„їтЊ J?хТgЫ¶mл?Z0I’$Сї®VEQґ?nµU’$I’їёXж%Ge?oЉlc¤'їKФіЄЄЄТї№б8Ћгё?оЃІЙ&›ї@Ќ‰[Ўёu?9яѕз5GFї;ЉСТ?NsЗqм?ґ0ж“>йУїoлy,цј?5Ў@МЫўї{,†‘ТЃ?IЌvфuYїh‰»иEG'?'™Ё+]^дѕНМММММм?(O тФї–Ћ¶yJА?н<Э-ЂЋ¦їXЌRлmЗ‰?С‘С(кfїИl›z4v=?ФАПF:CїЫзыў+Г>уњuСEн?Ж]tСХїМ6qгпжБ?QUХgЪЄїђaДњћ/‘?%Тaгпжqї&u>‘QвL?_x?ZЩ ї‘а•©j9й>Ѓщ’ W)ўѕїTUUUUх?=UUUUUµїUUUUUUХ?UUUUUU•ї@ЗqЗАЧkБlБ†?333333ЈїlБlБf?@ЗqЗАљ™™™™™щ?Ёџ љ?_ФAФA]їдЊ|уjАA«ЄЄЄЄъ?гзyћзyОїBEQEQ¤?BEQEQtїwіg®О4?dTvєЬА›¶mЫ¶mы?’$I’$Сї}±БЕ«?‚$I’$I‚їд4Йл·Q?ЁlУUЩ…ї]R0АзЄЄЄЄЄТї‰ н%ґ—°?і›lІЙ&‹ї0Ѓ`a?{Д¤ЯGґ-їНR[yпри>]RpАЃЗqЗqь?Ђ>й“>йУїL^QИNі?МgHМЫ’їЫе „l?н&^¤Mщ@їiы ™љ ?^.¤+]^ДѕEѕ}гўАНМММММь?#• O тФїДЉ[Ўёµ?љQФ-ЂЋ–їЪ;–"‹џt?ЪEvБ‹ЌNїЗЧPШФХ ?ЌЬОF:CиѕxЃZьW Ў>nњ?ЩЛАЕ\tСEэ?БE]tСХї’f$/•Ю·?7уХgЪљїIҐ.d{?jg$/•ЮWїЃ`m.SЃ0?йьd?ZЩї|ы¬нkЖ> ‘рЁс}ѕC.ж?A?њ п АРx]±К@13@1ИBE1CE1DE1Ф1ањЕ 1-‘E1E1 clm1Q1‘ - - Щ|aK|- n|- v|}2Л|’2-i‡-ii‡-ish‡-jj‡-kk‡--v1€&v2€&v3€&eІA ђuњ†KІ-‘ nІ-‘»ІД4‘E1Z vlІ'5‘ haІ&‘ hbІ&‘ hcІ&‘фІа4‘_І:5‘ Џј-oНј-§ -ЛЅх4.iј-iiј-imnЅ:5‘А~jjј-kkј-UЅ5 -ZRѕ&fWѕ&ў\ѕ&кaѕ&2fѕ&zkѕ&В -ZЕЧ Й тQ5яи\5‘Ю‘Т‘ Ѓю $/:H?JU„p1–tw‰з:Рт:лt8v1$v"0v1$v"0*(3$1v1$v"0v1$v"0*(3$0.(-;tuv"#t0t‘€~|8;9tаtwt0C 8;^tђtvt0K ґ2stvP з:Я h;Ђ“ђ *њїМ“-‘Ы“-‘E1jE1Мс“g5‘E1ъE1, coe“~5‘E1ъE1,@ “•5‘Ь“-‘ -ъ -, -j -М -ъ -,iІ-U`2 E1!Њ};t7ttt8t3э@Ґњ•E1— wcэ¬5‘E1№ vwcэЖ5‘тэ-‘э-‘ a1э&‘ a2э&‘ a3э&‘ir-О -№ -—›Џ;ЌtsЇr=Їtstvt8Жr=Сtstvt8аr=уtstvxt8и‹=ts;Џ;tsOr=?tstvt8fr=atstvt8Ђr=ѓtstvxt8!€‹=ts8GWр§њфГG-‘ G-‘E1bE1b clmGа5‘)G&‘E1x wcGя5‘E1Ћ vwcG6‘G-‘тG-‘1 [&¤9 [&а/[&2 -b -b7X&„Д X&ў X&Пhx\&вhy\&)hz\&ciY-ќ"ЬY-‘ф|jY-Зjim]:5‘€}kY-х¦Z&«Z&°Z&/npW-^"цY-‘ш|"ыW-‘ь|"]W-‘Ђ}tmpY-і -Ћ -xxX&н yX&dzX&‚# %Ѓ, E1 E1!!&†ttt‘ф|"т:¤т:„ t<‘Њ{0‘шz‘рz!‘„{!0)(1‘Њ{0‘шz‘рz!‘„{!0)(0.(Ит:ґт:Д t$v3$0s0+(1v3$0s0+(0.(Sт:ы t$v3$0s0+(1v3$0s0+(0.(мт:–;t0й;,t0;\t‘Ђ{s"3$w"t0tv3$#;~twt0tvБ;™t0twЗ;»twt0tvЪ"љ=Рtsт"©=хtsttD#В=tstvt4!#В=:tst‘Ђ}t4)#Ы=Otsѓ#љ=dts›#©=Љtstрt1Ѕ#В=tst‘„}t4Х#В=Тtstt4Э#Ы=зts‰$к= t‘ђ{ц&т$љ= ts %©=; tst¬t1%В=] tstvt49%В=Ђ tst‘ш|t4A%Ы=• tsu%љ=Є tsЌ%©=П tstЭtA•%Ы=д tsЬ*jt‘¤|t‘Ё|$D+їЏ+љ="ts§+©=Htst$t+Ї+Ы=]tsг+љ=rtsы+©=—tstOtA,Ы=¬ts¶,к=Еt‘ёzц&Ф,к=Юt‘ёzц&!-к=t‘ёzц&DҐТ -Тњp7®& dq®5іdqs®5Ё iЇ-ћЬЇ-jЇ-УkЇ-np-Oг-„м-б"W-‘ш|"]-‘ь|"c-‘Ђ}"i-‘„}є®&Г®&2tmpЇ-T@aжщ&ЎЮщ&хЦщ&I!Cк=t‘{ц&.т:Ў/т:№t<‘Иz0‘€z‘Ђz!‘ђz!0)(1‘Иz0‘€z‘Ђz!‘ђz!0)(0.(°0т:‚1т:щt$v3$0u0+(1v3$0u0+(0.( 2т:0t$v3$0u0+(1v3$0u0+(0.(2т:gt$v3$0u0+(1v3$0u0+(0.(#3т:ћt$v3$0u0+(1v3$0u0+(0.(®3т:Щt(v3$0‘Ё|0+(1v3$0‘Ё|0+(0.(;4т:л4;цt0B5; t0™5;t0р5;2t0G6;Ft0{6;kt‘Фzs"3$v"t0_7;Ќtwt0tv 8;Ёt0tuч8;Кtwt0tvб?љ=Яtsщ?©=tstрt0@В=(tst‘„}t4=@В=Ktst‘€}t4E@Ы=`ts‘Cљ=uts©C©=›tst`t0ДCВ=ѕtst‘ш|t4ЬCВ=гtstt4дCЫ=шtsDљ= ts1D©=2tstЭtA9DЫ=GtsЂDљ=\tsD©=‚tstђt0іDВ=Ґtst‘ь|t4вDВ=Иtst‘€}t4кDЫ=ЭtsHEљ=тts`E©=tstАt0{EВ=;tst‘Ђ}t4ќEВ=^tst‘€}t4!ҐEЫ=ts)p% ЂFцњ p&‘Д p&‘цp-‘Kp-‘7w&…dqw5Јdqsw5Aix-’jx-Фkx-Тx-0%Ђющ&Zцщ&›ощ&Ь!4Iк=t‘Ёц&вG{ЂItњi”Ih;ЇIh;КIh;еIh;Jh;Jh;6Jh;QJh;lJh;‡Jh;ўJh;ЅJh;ШJh;уJh;Kh;)Kh;DKh;_Kh;zKh;•Kh;°Kh;ЛKh;жKh;&Г‘° LР,њ.'B—-ъ(i—-' —-+'N—-l'Г—-‹)м—-‘ёz'ю —-К)i36‘аz'Њ—-'—-s#9PJ E1!QPВ=tutt4#ФP~ E1!мPВ=tutXt4#±Q,Ж E1!ЭQ>tКtИ t\t:t°й E1!?SjtX#.h21 E1!Zh>tКt`t\t:tЁ#iiRy E1!•i>tКtXt\t:tv#Зi,Б E1!уi>tКt< t\t:tг# j, E1!5j>tКtXt\t:tб#Mj,R E1!yj>tКtHt\t:t #‹q2љ E1!·q>tКt”t\t:tЙ#Ўs,в E1!Нs>tКtt\t:t;#u.( E1!Du>tКtvt\t:t ,#аu,p E1!v>tКtt\t:t^#v,№ E1!=v>tКtt\t:t #Dv2 E1!pv>tКt”t\t:tj#}v2I E1!©v>tКt4t\t:t^#¶v2‘ E1!вv>tКtФt\t:t^#пv2Щ E1!w>tКt`t\t:tj#…w2! 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ЌvЭШЭШЭШ‹D$TѓЗѓD$PD$D;|$`…ZюяяЭШ‹Mѓя‹„$,‰„п‰ГѓЗёЌґ&‹T…ь9К~‰‰СѓА9шuнйЖЭШЭШЭШЭШЌ„$¬‰$З„$ґЗ„$ёCЗ„$¬ЂЗ„$°иьяяяЌ„$¬‰$ЗD$ ЗD$аиьяяяЌDЅ‰D$Ќ„$¬‰$ЗD$иьяяяЌ„$¬‰$ЗD$ЗD$иьяяяЌ„$¬‰$иьяяяЃД[^_]Г‹E‹Њ$,‰Ќ„$¬‰$З„$ґЗ„$ёPЗ„$¬ЂЗ„$°иьяяяЌ„$¬‰$ЗD$ЗD$иьяяя‹D$LЗD$ЗD$‰¬$”‰„$ЁЌ„$”‰D$Ќ„$¬‰$З„$њ З„$¤З„$ З„$яяяяиьяяяЌ„$¬‰$иьяяяЃД[^_]Г‹D$LfђѓЗ9ш}щйшыяяЭШЩМЭњ$ЂЭ\$xЭ\$pЭ\$hЭ$‰L$dиьяяя‹L$dЭ„$ЂЭD$xЭD$pЭD$hЩЛЩЙЩКЩЙй^эяяInteger overflow when calculating the amount of memory to allocateAllocation would exceed memory limitexx_pair.f90(3X,"EXX calculation error : maximum non-unique pairs found",1X,I5, "increase the value of exx_neigh at least to",1X,I5)exx_pairsth wrong with overlapexx(3X,"nj_max nj_min nj_avg :",2I6,F6.2)entering exx_index_pair_nvincrease neigh, stop in exx_pairleave exx_index_pair_nv?Р ря+d щOњЛФнь * 7 g v … ” U№ ‘м м /EП ‘м /Жс ‘Ѓ-‘T-‘ dij\ хЪ Хm i-Ѕ и-J ip-j ir-=¤ ‘Рz j-µ jj-· 6-ш k- —8O µ- nj\! -/ num-ь h-Mb¤ ‘Шz `Ђ‡ м·¦ хЫA ю--/і I‘аz E- f-E -б/Пм –t|t‘аztxt8t ,5м 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…НюяяѓD$‹D$d9D$„ќ‹D$@‹(йэяя1Тй9няяЌЌйЮняяЌt&‹\$Xь…ыряя‹t$0…пряя‹t$L‹–ѓыя„Яряя9\$P„ХряяЌs‰„$И‰р‹t$0‰D$d‰”$Д‹T$Ќћ‹3ѓЖ‰3‹\$\ЇШ‰Ш‹њ$ђуГ‹D$4ґ$”‰‹\$dЇ\$`‹”$Д‹D$<у‰ЦчЮ‰4‹t$H‹„$ИѓЖ‰t$HйVряяЌ¶‹\$Xь…гсяя‹t$0…Чсяя‹t$|‹–ѓыя„Зсяя9\$P„ЅсяяЌs‹њ$Њ‰„$ё‹D$0‰”$ уЌ‹ѓГ‰Ъ‰‹\$\‹D$,‰”$„ЇЮР‹T$Г‹D$4‰‹\$`‹”$ ‹D$<ЇЮ‹ґ$„t$Hу‰ЦчЮ‰4‹t$d‹„$ёѓЖ‰t$dй5сяяѓЕ;l$ЏхяяѓЕ;l$~кйэфяяѓВ;T$Џ<ыяяѓВ;T$~кй.ыяя1Ййцяя1ЙЌ¶й0чяяЌv‹D$‹l$ЗD$‰Ё‹D$ѓА‰D$йuэяяђЌt&‹D$‹l$ЗD$‰Ё‹D$ѓА‰D$йныяяђЌt&ЎѓЕЗ„$DЗ„$HjЗ„$<Ђ‰„$@Ќ„$<‰$иьяяяЌ„$<‰$ЗD$ ЗD$SиьяяяЌ„$<‰|$ѓЗ‰$ЗD$иьяяяЌ„$<‰$иьяяя;l$ …ЈъяяйБыяяЌ¶ЎѓЕЗ„$DЗ„$H‡З„$<Ђ‰„$@Ќ„$<‰$иьяяяЌ„$<‰$ЗD$ ЗD$SиьяяяЌ„$<‰|$ѓЗ‰$ЗD$иьяяяЌ„$<‰$иьяяя;l$ …SыяяйЃьяяЌ¶‰l$‰t$лЌ¶;tTѓВѓБ9Ъt:‹…Амuм‹l$(‰РѓВ‹t$,чШѓБЗD$‰Dµ‹D$ѓА9Ъ‰D$uЙЌv‹l$‹t$йуыяяЌv‹D$(‹l$,ЗD$‰Ё‹D$ѓА‰D$лЊ‰l$‰t$лЌ¶;tTѓВѓБ9Ъt:‹…Амuм‹l$(‰РѓВ‹t$,чШѓБЗD$‰Dµ‹D$ѓА9Ъ‰D$uЙЌv‹l$‹t$йъяяЌv‹D$(‹l$,ЗD$‰Ё‹D$ѓА‰D$лЊѓБйvмяяѓййцняяЗ„$ШЌ„$Ш‰$ЗD$иьяяя‹„$…А„W‰$иьяяя‹„$ЬЗ„$…А„Q‰$иьяяяѓD$$ѓD$@ѓ|$$З„$Ь…?кяя‹D$<‰$иьяяя‹D$4‰$иьяяяЎ…А„ ‰$иьяяя‹D$0З…Аt‰$иьяяяЃДњ[^_]Г‹51Й‰И…цIЖ‰З‰D$Ќ?1АЃяяяя?‹=џА‰Е…яIП…Й„Чёяяя™чщ1Т9ШњВ‰ИХ‹T$ЇГ1ЙчТ=яяя?—Б‰T$)Ъй‰T$1Т…цћВ…яЏ¤1А…Й…С‹ …Й…т…АїDЗ‰$‰T$ иьяяя…А‰ЕЈ„Є‹ ‹D$‹T$З…ЙЗ‰5ЗЗЗ ЈЗ(‰L$‰ ,‰$‰ЋSЌќ‹\$‹T$ ‰L$ГБг…цNчБжБа…Т‰D$…ШЌvЌDѓЗ‰t$ЗD$‰$иьяяя‹D$‰t$ЗD$ЌDи‰$иьяяя\$;|$~Ѕ‹t$»‹D$‹|$ѓЖ‰t$‹ґ$°БаЗчШБз‰D$‹D$0‹Lь…Й~)‹T$pБб‹D$‰L$ЌTT$4ЌDи‰T$‰$иьяяя‹D$D‹…Й~‹T$4ЌD=Бб‰L$‰$ЌT2‰T$иьяяяѓГ|$t$8;\$uђйіпяя‹D$@1ц‹ ‰ч‹(…нIэ1АЃяяяя?џА…ЙIс…ц‰D$Ќ?„Тёяяя™чю9ШњА¶АЇу1ТЃюяяя?—ВD$Р‰ъчТ‰D$‰Р)Ш‰D$1А…нћА‰D$Ћ]…ЙЋUЌµ‹t$…ц…Ђ‹ …Й…Ѕ…АѕDЖ‰$‰T$иьяяя…АЈ„[‹ ‹T$ЗЗ…Й‰-ЗЗЗ ‰=З(‰L$‰ ,‰$‰Ћѕыяя‹T$Ќќ‰L$ъ…нЌ•‹T$OхБжБз‰|$ї…ТuR‰l$‰ЕЌt&ЌDѓЗ‰t$ЗD$‰$иьяяя‹D$‰t$ЗD$ЌDи‰$иьяяя\$9|$}Ѕй›уяяѓЗ9|$Њ’уяяѓЗ9|$}кй„уяя1Ай«юяяБа…Т„SьяяЌvйIьяяѓЗ;|$ЏaэяяѓЗ;|$~кйSэяя‹D$ѓЗ9ш}щй‹ряяёЂйнкяя‹D$TѓЖ9р}щй9жяя‰ый{няя‰ЛйtняяЗD$zЗD$DЗ$МиьяяяЗD$њЗD$DЗ$LиьяяяЗD$4ЗD$„З$ЊиьяяяЗD$BЗD$„З$ЊиьяяяЗD$ЗD$„З$¬иьяяя1Тй1ыяя1АйЩряя‰Л1ТчУ)ыйGсяяЗD$±ЗD$DЗ$lиьяяя1Ай7эяя1Ай[вяяЗ$иьяяяЗ$њиьяяя1Айтвяя1Ай-кяя‰ш‰лчР1ц‰D$(+D$‰D$ й“кяя1Айєняя1ТйЩняя1АймяяЗD$4ЗD$DЗ$иьяяяЗD$‹ЗD$DЗ$миьяяяЗD$BЗD$DЗ$,иьяяяgtable.f90mill_gctable_missing_1ctable_missing_2igg_found_sndigg_found_rcvctable_missing_rev_1ctable_missing_rev_2ctabin_missing_1ctabin_missing_2ctabin_missing_rev_1ctabin_missing_rev_2#not found, gtable: #not found, gtabin: find_whose_is_g: too largeAdditional found:NOT FOUND:Integer overflow when calculating the amount of memory to allocateAttempting to allocate already allocated variable '%s'At line 220 of file gtable.f90Allocation would exceed memory limitAt line 330 of file gtable.f90At line 337 of file gtable.f90At line 348 of file gtable.f90At line 349 of file gtable.f90At line 360 of file gtable.f90At line 363 of file gtable.f90Attempt to DEALLOCATE unallocated '%s'At line 434 of file gtable.f90At line 550 of file gtable.f90At line 557 of file gtable.f90At line 568 of file gtable.f90At line 569 of file gtable.f90At line 580 of file gtable.f90At line 583 of file gtable.f90At line 654 of file gtable.f90At 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З$Lиьяяя‹5…цЋ`Ў‰„$њ‹…Ы…†‹…Тu|‹‹= ‹5‹-Ў9ы‹ ‰t$|Q‹Ќ4ХЇУ‰t$x‹t$|кВЌ4Ц‰К)В9ИЌ,ХЏ¶‰4$ѓГ‰l$ЗD$иьяяяt$x9ы~б‹„$њЌ„$‰D$Ќ„$ЗD$ЗD$‰D$З$З„$З„$З„$ З„$З„$З„$яяяяЗ„$$ З„$,З„$0 З„$(З„$З„$ яяяяиьяяя‹ …Й~ Ў…АtЗ$иьяяяЗD$ З$иьяяяЃД|[^_]ГђѓЕ9лЊфняяѓЕ9л}ойиняяѓЕ9лЊ5пяяѓЕ9л}ой)пяяѓЕ9лЊFряяѓЕ9л}ой:ряяѓГ9ЯЊ‡цяяѓГ9Я}ой{цяяѓГ9ЯЊрцяяѓГ9Я}ойдцяяѓГ9ЯЊYчяяѓГ9Я}ойMчяяѓГ9ЯЊВчяяѓГ9Я}ой¶чяяѓГ9ЯЊуяяѓГ9Я}ойуяя‹L$x)с‰Њ$„‰щ)Щ‰Њ$Ђ1ЙйІуяяѓГ9ЭЊmщяяѓГ9Э}ойaщяяЎЗD$‰$иьяяяЎЗD$‰$иьяяяй?щяяѓГ9ЭЊ7шяяѓГ9Э}ой+шяяѓГ9ЭЊшяяѓГ9Э}ойЊшяяђЌt&ЎЗ„$(З„$LЬЗ„$PR‰„$ Ќ„$‰$З„$иьяяяЌ„$‰$иьяяяЎЗ„$$HЗ„$(З„$L.‰„$ Ќ„$‰$З„$PЗ„$иьяяяЌ„$‰$ЗD$ЗD$иьяяяЌ„$‰$иьяяяЗD$З$иьяяяЗD$ЗD$ЗD$ЗD$З$иьяяяЗD$З$иьяяяй7ъяяЗD$|З„$€‹”$€)t$|‰¬$”йпяяЗD$|З„$€‹”$€)t$|‰¬$”йтяяЗ„$Ђє)њ$Ђйcтяя‹Њ$њ1А…Й„sгяяЗ$иьяяяЌt&З„$Ђє)њ$Ђй пяя‹ ‰ъ)Ъ‰”$Ђ‰Њ$Њ‹Њ$€С;Њ$Њ…гняя‹L$|)с‰L$|‹Њ$€)Щ‰Њ$Ђй'пяя‰$иьяяяЗЈйпяяѓГ9ы~щй]ыяяЗиьяяя‹5…цЏ ъяя№1Аїу«ЗйЏъяяЗD$$ЗD$ ЗD$GЗD$ЗD$ЗD$ЗD$ЗD$ЗD$З$HиьяяяйЁшяяЌ„$и‰D$Ќ„$Р‰D$Ќ„$ёЗD$0ЗD$ЗD$‰D$ЗD$З$иьяяяйnцяяѓГ9Э}щйVфяя‹ ‰ъ)Ъ‰”$Ђ‰Њ$Њ‹Њ$€С;Њ$Њ…љпяя‹L$|)с‰L$|‹Њ$€)Щ‰Њ$ЂйЮряяЗD$)ЗD$DЗ$|иьяяя1Тй+бяяЗD$$ЗD$DЗ$Xиьяяя‹L$x)с‰Њ$„‰щ)Щ‰Њ$Ђ1Йй/мяя1АйSвяя‰$иьяяяЗЈй]ряяkdѓш‰‡ЭяяЎЌЂАЈйЭяяЗD$ЗD$DЗ$иьяяя1нйчЫяяЗD$ЗD$DЗ$миьяяя1Ай ЫяяЗD$ЗD$DЗ$Ииьяяя1Ай ЪяяиьяяяйоШяя1нй>ЩяяЗ$ иьяяяЗD$ЗD$DЗ$|иьяяяЗ$иьяяяйwЧяяиьяяяЌ¶йґШяяЗD$З$иьяяяй~ЦяяЗD$CЗD$ ЗD$ЗD$З$SиьяяяйiЦяя1Тй>ЮяяЗD$ЗD$DЗ$4иьяяя1АйбЭяяЗ„$ЂйЈЭяя1АйsЬяяЗD$xй>ЬяяЗD$|яяяя1нйЬяяЗD$(ЗD$ ЗD$ЗD$dЗ$Sиьяяяиьяяя…А…ХЯяяй`гяяЗD$@ЗD$DЗ$ииьяяяЊ$Ђ1цйёвяяЗD$7ЗD$DЗ$Диьяяя1Тйбяя1АйWбяя1АйэаяяЗD$-ЗD$DЗ$ иьяяяinitialize force_pairing with parallelization over bands not implemented yet init_run wfillensemble_dft not implemented for metaGGAband parallelization not implemented for metaGGA wannier with band parallelization not implemented ensemble_dft with band parallelization not implemented efield with band paralleliztion not implemented (/,3X,"Reference cell parameters are used in electron mass preconditioning")(3X,"ref_tpiba2=",F14.8)(3X,"current_tpiba2=",F14.8)(/,3X,"Cell parameters from 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З$‰D$Ў‰D$иьяяяЃД€[йЉИяяfђЗD$#ЗD$ЗD$ЗD$З$'иьяяяйџэяяЌґ&ЎЌ\$,‰$ЗD$4ЗD$8[ЗD$\РЗD$`dЗD$,‰D$0иьяяя‰$иьяяяй;эяяЌ¶UWVSЃмЊ‹…Ы„аїѕчЗёK…чЗ…&‰Б1ТБйЁуҐt·f‰єЁt¶€ЎїѕЗD$4ЗD$84ЗD$\х ‰D$0ЌD$,‰$ЗD$`ЗD$,иьяяяЗD$З$Kиьяяя1ТЗD$…АIРЌD$,‰T$‰$иьяяяЌD$,‰$иьяяячЗё…ЃчЗ…њ‰Б1ТБйЁуҐt·f‰єЁt¶€ЌD$,ї‰$Ќt$,ЗD$ЗD$ЗD$иьяяячЗё…PчЗ…h‰Б1ТБйЁуҐt·f‰єЁt¶€Ўє‰D$ЈЎЈё л=Ќґ&чЗuP‰ЩБйцГу«tЅ ѓЗf‰oюѓгtЖ ЃВЃъ t:цВ‰Ч»tѕЌzf»ячЗЖ tґЌt&№ ѓЗf‰OюѓллџЌґ&‹t$»єЅ…цЏЊйшчЗ…¬‰ББйЁуҐt·f‰№Ёt¶€ЌzPѕ°чЗ…§чЗ…ѓ‰сё БйчЖу«tё ѓЗf‰GюѓжtЖ ѓЕЃВѓГP9l$|qцВ‰Ч‰ЮёP„gяяя¶ЌzчЗЌs€ёO„WяяяЌv·ѓЗѓЖѓиf‰Oюй?яяяЌv№ ѓЗf‰OюѓойiяяяЌt&ЖBP ЌzQfѕЇйIяяяЌD$,ї‰$Ќt$,ЗD$ЗD$ЗD$иьяяячЗё…iчЗ…—‰Б1ТБйЁуҐt·f‰єЁt¶€ЗD$PЗD$ЗD$ЗD$З$иьяяяиьяяяЃДЊ[^_]ГЌґ&ЗD$!ЗD$ ЗD$ЗD$З$и иьяяяйпыяя·ѓЗѓЖѓиf‰WюйTяяя¶їѕчЗўёJ„Ъыяя·ѓЗѓЖѓиf‰WюйЕыяя¶їѕчЗўёя„dьяя·ѓЗѓЖѓиf‰WюйOьяя¶D$,їчЗЌt$-ўёя„ьяя·ѓЗѓЖѓиf‰Wюйѓьяя¶D$,їЌt$-ўёяйzюяя input file has not been read yet! iosys ( 3X,'Orthog. with Gram-Schmidt')sd( 3X,'Electron dynamics with steepest descent')verlet( 3X,'Electron dynamics with newton equations')damp( 3X,'verlet algorithm for electron dynamics')( 3X,'with friction frice = ',f7.4,' , grease = ',f7.4)cg( 3X,'Electron dynamics with conjugate gradient') unknown electron dynamics input_info ( 3X,'Electron temperature control via nose thermostat')( 3X,'Electron dynamics : the temperature is not controlled')( 3X,'initial random displacement of el. coordinates with ', ' amplitude=',f10.6)( 3X, 'charge density is read from file')( 3X, 'Wavefunctions will be written to file as Kohn-Sham states')( /,3X, 'Verbosity: iverbosity = ',i2,/) modules_setup none Stress is not yet implemented with SIC module setup Ensemble DFT implemented only with CG ts_vdw is obsolete, use ''vdw_corr='ts-vdw''' insteadiosyslondon is obsolete, use ''vdw_corr='grimme-d2''' insteadmust choose a unique vdW correction!input file has not been read yet!iosys gammasmallcp-wfvc-cp-wfcp-wf-nscfnscfhighunknown verbosity control_flags random ("autopilot: Auto Check detects restart.xml")(" adjusting restart_mode to restart")from_input("autopilot: Auto Check did not detect restart.xml")(" adjusting restart_mode to from_scratch")unknown restart_mode unknown ion_positions control_flags unimplemented startingwfc= unknown orthogonalization unknown electron_velocities electron_dynamics keyword diis not yet implemented unknown electron_dynamics unknown electron_temperature ion_dynamics = not yet implemented unknown ion_dynamics unknown ion_temperature ION_VELOCITIES not present in stdin unknown ion_velocities ion_nstepe or cell_nstepe have no effects unknown cell_dynamics cell_parameters have no effects unknown cell_parameters unknown cell_velocities unknown cell_temperature ATOMIC_SPECIES not found in stdin ATOMIC_POSITIONS not found in stdin CELL_PARAMETERS not present in stdin ibrav = 0 but CELL_PARAMETERS not present in stdin и(B&"Ц""3&Ґ)А&Ґ&–&e&°–&°6(“$Ў%щ"щ"&ф%_*З/+ц/з/Ш/@0//p/p/@/(,(//,3X,'Main Simulation Parameters (from input)',/ ,3X,'---------------------------------------')( 3X,'Restart Mode = ',I7, 3X, A15, /, 3X,'Number of MD Steps = ',I7, /, 3X,'Print out every ',I7, ' MD Steps',/ 3X,'Reads from unit = ',I7, /, 3X,'Writes to unit = ',I7)( 3X,'MD Simulation time step = ',F10.2)( 3X,'Electronic fictitious mass (emass) = ',F10.2)( 3X,'emass cut-off = ',F10.2)р?iosys_pseudo (/,3X,"Job Title: ",A )defaultnosenot_controlledzeroђђа а damp-prpr»»##QQchange_stepММа а xxђђrescalingX X ''»»QQѓѓdiis''»»ррQQѓѓђђGram-SchmidtorthoЬЬииxxа а autofrom_scratchreset_countersrestartЬЬааммъъdebuglowmediumminimal„„TT‰‰ЊЊ’’m-pmakov-paynemp,,//::DFT-DGrimme-D2TSdft-dgrimme-d2tkatchenko-schefflertsts-vdWts-vdw¤¤© © ІІґґ№ № ВВЦЦШШЮЮ input.f90Allocation would exceed memory limitщP{®Gбz”?€aT‰Њ(=x е0U2о0!111Y1i1u1…1т1Ы23h3>4N4h4џ4Ї4ї4П4Я4 п4 я4 5 5 /5 ?5_8§Юsз!1з11жFж)Fео0дO5д_5дo5д5дЏ5гo8СК¤(K,KFKRKbKя|KЊK±KБKлKаLFM`M3NTNЭNнNэN OxO¤O PPY1 ‘1~4(&N4.3хPс22'2t2І2Б2x3л<Щ3яй3џ5љЇ5юї5юП5ю/5юп4ъ8ъЏ8ъџ8ъЇ8ъї8ыП8ыЯ8щп8щя8щ9щ9ш/9ш?9тO9т_9тo9т9тЏ9уџ9уЇ9уї9уП9фЯ9фп9фя9ф:х:х/:х?:хO:х_:цo:ц:цЏ:й 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E OT Z du a g v | ‘ – ® і В D PА ksstates.o/ 1495051996 20353 65534 100644 20996 ` ELFД94(UWVS»ЃмL‹-‹„$`‹P‹x…ТDУ‹…н‰T$H‰\$`‹X‹@‰D$d„‹5…ц…бЎѓш„Лѕ Ѕ …АЗ„$Њ_ З„$ђ f‰ґ$”З„$–_ З„$љ f‰¬$ћЋC)ЯѓАЌ_Ѕ‰\$hЌњ$Њ‰\$T‰D$\‰l$@Ќґ&‹ …Й„т‹T$@Ў‹ђ…АЋШѓА»‰D$DлfђѓГ;\$D„»‹|$@Ў‹ЇЗШ‹‚…А‰D$|~О;ЅьяяяЕ‹ґ$dDѕьЗD$ ‰D$L‹D$T‰D$Ќ„$ё‰D$Ќ„$Р‰$иьяяя‹„$РєѓАБа…АDВ‰$иьяяя‹ј$Р‹¬$ёЗD$.ЗD$‰|$‰l$‰D$‰ЖЌG‰$иьяяя…я~…нt‰,$иьяяяЌD$|‰D$Ќ„$м‰$ЗD$иьяяяЌWёБв…ТDР‰$иьяяяЌЊ$м‰L$ЗD$‰t$‰Е‹„$Р‰l$ЌxѓА‰D$‰<$иьяяя…цt‰4$иьяяяЃяя†‘Ќј$м№@‰|$P‰оуҐ‰,$иьяяя‹D$L1ц‹=T‹l$HЗ„$ ѓиЇD$dчЭЗ„$ёБаD$`…яIч‰D$L1А…ц”А‰D$X„Нёяяя™чю…АћА¶А1ТЃюяяя—В‰сВ1АБб…яOБ…Т…„…АєEР‰$иьяяя…А‰„$ „o‹T$XЗ„$Ё!З„$°‰ј$ґ…ТЗ„$¬З„$¤яяяя…_ёяяя™чю…АћА¶А1ТЃюяяя—ВВ1АБж…яOЖ…Т…х…АІEР‰$иьяяя…А‰„$ё„г‹L$LЌґ$м‰ј$М‹D$H‹|$h‰4$‰Њ$мЗ„$А‰ј$З„$ИЗ„$ДЗ„$јяяяяЗ„$ф!З„$ь‰„$ш‰¬$риьяяя‹L$L‰ј$дЗ„$Ш!З„$а‰Њ$Р‰¬$Ф‰Ж‹D$H‰„$ЬЌ„$Р‰$иьяяяЗD$0ЗD$‰t$ЗD$T‰D$‰З‹„$ ‰$иьяяя;ґ$мtЌ„$м‰t$‰$иьяяя…цt‰4$иьяяя;ј$РtЌ„$Р‰|$‰$иьяяя…яt‰<$иьяяяЌ„$ ЗD$ЗD$ЗD$ЗD$‰D$З$4иьяяя‹5T‹ј$ё‹¬$ј…ц~4‹„$¤ѓЖЌпЌPёБв”$ Ќt&ЭѓВШИЭБѓА9рuп‹„$И‹Њ$М9ИЏЊѓБЌпЩођЬВѓА9ИuцЌ„$ё‰D$‹D$PЭњ$ЂЗD$0ЗD$,ЗD$(‰$ЗD$$ЗD$ €ЗD$ ЗD$DЗD$@ЗD$<ЗD$8ЗD$4иьяяяЌ„$Ђ‰$ЗD$иьяяяЎ…А…ь‹„$ё…А„‰$иьяяя‹„$ З„$ё…А„3‰$иьяяя‹„$ёЗ„$ …А„qъяя‰$иьяяя‹„$ З„$ё…А„Oъяя‰$ѓГиьяяя;\$D…GъяяfђѓD$@‹D$\ѓD$T 9D$@…ищяяЃДL[^_]ГђЌt&Ќ„$м‰|$‰Ж‰l$‰$‰D$Pиьяяяё)шч‰D$ЗD$ ‰<$иьяяя…н„Iыяяй<ыяяђЎЗ„$фЗ„$ш°З„$8‰„$рЌ„$м‰$З„$ &З„$миьяяя‹t$PЗ$‰t$иьяяя1Т‰t$…АIРЌ„$м‰T$‰$иьяяяЎ4Ї8Ї<ЗD$‰D$lЌ„$РЫD$lЬј$Ђ‰D$Ќ„$м‰$Эњ$РиьяяяЌ„$м‰$иьяяяй!юяяЩойЂэяяЎЌґ$м‰4$З„$фЗ„$шc‰„$рЗ„$мЂиьяяя‰4$иьяяяЎ‰4$З„$фЗ„$шd‰„$рЗ„$З„$ З„$миьяяя‰4$иьяяяЎ‰4$З„$фЗ„$шe‰„$рЗ„$З„$ З„$миьяяя‰4$иьяяяЎѓш…5чяяє № З„$Њ_UP_З„$ђ f‰”$”З„$–_DW_З„$љ f‰Њ$ћй8чяяЗD$ ЗD$lЗ$”иьяяяЗ$иьяяяЗ$Dиьяяя1Ай<щяяЗD$ЗD$lЗ$”иьяяя1АйЄщяяЌ¶Ќј'ѓмЎ…Аt‰$иьяяяЗЎ…Аt‰$иьяяяЗЗѓДГ‰цЌј'UWїVSѓм<‹T$T‹D$X‹J‹2‹Z…Й‰t$‹pEщ+ZѓГ…ц„љ‰счЩ‰L$‰t$ ‹0‹@‰t$$‰D$Ў…Аt‰$иьяяяЗЎ…Аt‰$иьяяяЗ…Ы~.‹D$‹…ТUЌ4ЅЌ0ёлЌt&‹ ѓАт…Й59Г}сЗѓД<[^_]ГЌґ&ЗD$яяяяЗD$ й]яяяЌv‹T$ЌЅѕЂ‰З‰D$1АЗЌ¶‹ 9ОLсѓАъ9Шuр‹D$P1н‹…ЫIл1А…н”А‰D$(„ёяяя™чэ1Т…АћВ1ЙЃэяяя?—Б1АЌ<…ЫOЗК‰T$…з…АєEР‰$иьяяя…А‰ЗЈ„Т‹D$…цЗ З‰IЖ‰Б‰D$‹D$(ЗЗяяяя…А…oёяяя™чэ9БџА¶А‹L$1ТЇйчС‰L$,Ѓэяяя?—В1ЙР…ЫћБ…ц‰L$(~Бе…Йt1н…А…3…нёEЕ‰$иьяяя…АЈ„ ‰5‹t$єЗ ‹L$З‹l$З‰5‹t$,З‰ ‰5‹t$(…цuЌ¶‹1й‰t—ьѓВ9У}с…ЫЋюяя‹t$‹T$‹L$$‹l$Бж‰t$‹t$ тЌ<‘‹L$‰|$БжїБб‰L$ЌHьЌC‰D$ ‹]…Ы~#‹T$ѓГё‰|$ђ‹:т‰<ЃѓА9Шuт‹|$‹D$ѓЗl$D$L$;|$ uЅѓД<[^_]Г1Айљюяя1ТйфэяяЗ$иьяяяЗ$Dиьяяяksstates.f90rpsi2psi( " Khon Sham state")( " ---------------")KSWave(3X,A15," integrated charge : ",F14.5)Integer overflow when calculating the amount of memory to allocateAllocation would exceed memory limitAttempt to DEALLOCATE unallocated '%s'At line 179 of file ksstates.f90ЖPКЎ p sЯsKSZ€”» й Е ‘щ ЏШЏзЏШЋЌЊ( Љ8 нJП=yЏPћPON(A0cБ 6€ЅиѕЕ Ц·›niљЕ psi™ЬСѕ”У њЮ?C‘uJ‘jJ‘Е Е ,Ah6\G‘Њ{iZЕ »iksZЕ ‘њzissZЕ fZЕ O]J‘¬zПЏxцл†л†аaёЩ @!ф"щlз#ю‘ z$ !#‘Аz#‘Шz%€йѕ&:`v'tv&…`Њ't‘рz&¶uІ'tv'tw't0&Т†П't‘Њ}'tv(ъ†'t‘рz'tw&љ 't$v4$0w0+(1v4$0w0+(0.()«љ&Ює>'tv&єS'tw&=П…'t4't‘Аz't0't0't4&(6¬'t‘рy't‘Шz't0 &?‡В't‘ z)cє)…є)§є)Мє&љ§ь't‘Њ}&®‹'t 'tv&МЈ6't‘Њ}'tv&јZ't‘Њ}'t‘рz't8&&Хp't‘Њ}&‘ дњ't”'tl't &ќ щґ't&© М'tD(М д't”'tl't&„#'t‘рz't‘Шz't:'t‘фy)Јљ&Ъ<f'tw'tv't2't.'tw'tu&кє{'tu& dџ't‘Њ}'t6't‘њz&!љВ'tw5$1w5$0.(&W<ъ'tw'tu'twz'tv't6't‘Њ}&cє'tv&‹є$'tu&†G'tv'tu'tw&:Єc'tw't &n§x'tv&vХЌ'tv&Б§ў'tv&ЙХ·'tv& §М'tv( Х'tv*p@а Gњ )ф є) є*ѓ!J0 qњ3‰!Е ‘r‘М“‘i&Е @Е vЕ жєk&Е еЕ я"т&Е q)ђ є)« є&ґљз't w0s0+(1w0s0+(0.(&hљ'tu1u0.(&• щ't(Ў 'tD+Ы+ШЉ<+ЇгX,&-D!Е .nstЏЕ .nspЏМ .nswЏр .nr1ЏЕ 4.nr2ЏЕ 8.nr3ЏЕ ?Е Џ@Е >8KЅ: P3:‰P3Е 7,Е ?в ЦAЕ ф>Г2——0.в 3—#—#—#@2——0.n$3—#—#—#8Bв AAЕ nAЕ w>$C?ZZ@Е D†,f4\>Г5—Е “61—#—#"—#4=—Е Й61—#—#"—#461—# —#"—#4BЕ жAЕ YAЕ b>Й?Е яAЕ Ѓ>мE——0.Е <3—#—#—#43—#—# —#42——0.Е `3—#—#—#4FksssG [ °†HIъљssJАШsіі1 ВЕПs hЎ@эй э$*0Е 45—в $61—#—#"—#@4x>_>Е юЄ‹‡й Guuuuu{ўЙuuЕ .¬]ЎЎu4nIУ¶¶>јKTLaMrec_L«f$Lюf(LR,LЕR0LзЕ 4LЧЕ 8LµRX1Ґ1M>_?„}Q}ї11‚F1Е ЈЕ RIј¶sЕ IUХ¶sЕ Iжд¶I,щRRHIs RHIеRIN606Е R>RI8dЕ RЕ RЕ R ѕw~~Е 4„RЃsЈsЈ}>©STжчssЕ і%B:;':;I? .:;<I4I:; ::; .?:;n<.G I4 :;II44I44:;I4:;I'I.G@—BI4:;I4I44:;I4:;I4:;I4:;I1RUXY11I1 U!41"41I#41$41%U&‰‚1'Љ‚‘B(‰‚1)‰‚1*.?:;n@—B+4:;nI?,&I-:;. :;I8/ :;I80 :;I81$>2PNI3!"/Q4I5PI6!/Q78<9.?:;n<:4:;nI?<;4:;nI?<<<= PI>I?I@!I/A!I/B ICDE PNIF.?I<GHI.?<J.?:;nI<KL I8M I8N I8O I8PQ!I"/R.?I4<S&T.?:;nI<6Їws#џ2u ws#џ=_‘# ‘##џ2A‘# ‘##џ36S69p9_‘_2‘Ђz2A‘AУ ‘Ђzш1џЗSЗМsџМЦSы2Su У S§С1џСр‘аyы2‘аyp u 1џu У ‘аybfpџfЛ‘мy1џыG‘мy1џЛЦ џG2 џu У џЛЦ‘рyG2‘рyu У ‘рyЛНPНЦ‘мyG2‘мyu У ‘мyCt1џt‰Pз0 1џ0 G WG Z ‘@a y W{ ‹ ‘#‘##џ ‹ ‘# ‘##џ{ К VК щ ‘TЎ ‘T3 G 1џG Z P^ с Sщ XSR U VU ‹ r‹ щ ‘@щ r0 ‘@{ Ў ‘@PV{ { Ў VЎ Џ¦®»ВЗЛДЗМH2u У Џ¦®»ВЗЛUxДЗМH2u У єЕМЮйрE1ы ksstates.f90ЙдjfH[bЂ‡Њ¤ЅЦеъ =ek‡«±‡> d|ldaU_cp.o/ 1495051971 20353 65534 100644 4552 ` ELFx 4(ѓмЎ…Аt‰$иьяяяЗЎ…Аt‰$иьяяяЗѓДГЌv‹D$‹T$‹Ј‹D$‹…АЋуЭѓшЩАЬ:ЭЋљЩАѓшЬzЭЋЋЩАѓшЬzЭЋ‚ЩАѓшЬzЭ~zЩАѓшЬz Э ~rЩАѓшЬz(Э(~jЩАѓшЬz0Э0~bЩАѓшЬz8Э8~ZЬz@ѓш Э@~TЭЬzHЭHлCЌvЭШл<Ќt&ЭШл4Ќt&ЭШл,Ќt&ЭШл$Ќt&ЭШлЌt&ЭШлЌt&ЭШлЌt&ЭШЌ¶уГ1ЇЇ@6;@l ”ЇRб qqd'p=њdX/X @њґnspv‘#}‘L„‘v‘ Ґ/ 5Lџ “Љv йWЇ яW} %v ns$ї щov уѓz v‘? vЇv їv ——0.—#—#—#8—#—# —#8—#(—#,—#$8—#4—#8—#08——0.QQ—#—#—#@—#—# —#@8HGmm%B:;::;.?:;n@—B‰‚1:;I:;I4I4 4:;nI? 4:;nI?<$> I!I/!I/ PNI!"/Q.?:;n<IRn0ы ldaU_cp.f90&>ђ!ђ#kt vJ JuV__ldau_cp_MOD_vupsildau_init0kinds__ldau_cp_MOD_ldmxcomplex(kind=8)__builtin_free__ldau_cp_MOD_lda_plus_u__ldau_cp_MOD_deallocate_lda_plus_uldaU_cp.f90GNU Fortran 4.8.4 -mtune=generic -march=i686 -g -O3 -fopenmp -fintrinsic-modules-path /usr/lib/gcc/i686-linux-gnu/4.8/fincludeldmx__ldau_cp_MOD_nshubbard_lreal(kind=8)__ldau_cp_MOD_hubbard_ldeallocate_lda_plus_ulogical(kind=4)__ldau_cp_MOD_hubbard_lmaxe_hubbard/mit/espresso_v6.1/i386_ubuntu1404/qe-6.1/CPV/srcldau_cphubbard_uvupsinwfculda_plus_u__ldau_cp_MOD_ldau_init0lda_plus_u___ldau_cp_MOD_e_hubbardfreehubbard_u___ldau_cp_MOD_hubbard_u__ldau_cp_MOD_nwfcuinteger(kind=4)hubbard_lmaxGCC: (Ubuntu 4.8.4-2ubuntu1~14.04.3) 4.8.4zR|€=C y4@.symtab.strtab.shstrtab.rel.text.data.bss.rodata.cst8.rel.debug_info.debug_abbrev.rel.debug_aranges.rel.debug_line.debug_str.comment.note.GNU-stack.rel.eh_frame@R x%’+ 0 0 AЁp= ђM_$ [ rDrn °~0¶ ‰0V,’‚¦„Dў ёИ°А `ся =1@<BG$[@tЂЌ PҐ$№|Мрз(я(ldaU_cp.f90__ldau_cp_MOD_deallocate_lda_plus_u__ldau_cp_MOD_nsfree__ldau_cp_MOD_vupsi__ldau_cp_MOD_ldau_init0__ldau_cp_MOD_lda_plus_u__ldau_cp_MOD_hubbard_u__ldau_cp_MOD_nwfcu__ldau_cp_MOD_ldmx__ldau_cp_MOD_hubbard_lmax__ldau_cp_MOD_hubbard_l__ldau_cp_MOD_e_hubbard+1K_lЂ”ЁёИШицю " ' 9 ? 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‰‰=ЗD$l‹„$‹…Й„§‹„$Р‹‰Ж‰D$41А…цHр‰ч‰t$0‹ґ$‹.…нIЕ…А‰Ж„аёяяя™чю9ЗџА¶А‹T$0‰ЧЇюЌЌ[‰L$81ЙЃяЄЄЄ*џБИ1ЙЃыЄЄЄ*џБИ1ЙЃ|$8яяя—БИ‰СчС1Т)щ)Щ…нћВ‰T$<~‹T$4…ТЏц1Т…А‰L$8…Д‹ …Й…¶…Т°EВ‰$иьяяя‹L$8…АЈ„–‹D$4З$ЗЗЈ‹D$0З‰- З(ЈЗ,‰=$З4З8‰0‰ ЗD$l‹„$м1Ы‹…АIШ…ц‰D$4„Lёяяя™чю9ГџА¶А‰чЇы‰щЃщЄЄЄ*‰L$0џБЌ<¶ЙИ1ЙЃяЄЄЄ*џБЌИ1ЙЃъяяя—БИ‰ЩчС+L$0)щѓ|$<…®Бвѓ|$4Ћ …А‰L$8…Ы‹ …Й…Н…Т°EВ‰$иьяяя‹L$8…АЈ„‹D$4ЗЗЗЈ‹D$0З‰- ‰З(З,Ј$З4З8‰=0‰ ЗD$l1Т…н~‰рБаЌ°ЃюГГГ‡B‹ …Й…<…ТёEВ‰$иьяяя…АЈ„н…нЗ)З‰-ЗЗяяяяЋ>‰В1яЌvѓЗѓВDЗBјЗBАЗBДЗBИЗBМЗBРЗBФЗBШЗBЬЗBаЗBдЗBиЗBмЗBряяяяЗBфЗBшЗBь9п…{яяя‹t$LѓЗєяяяя‰|$0»‹ј$Ќ,µ‹t$Pл fђЎ‹ЪѓГ‰СБбЌ‘Р‰t$оЗD$ЗD$ЗD$ЗD$ЗD$‰|$‰$иьяяя;\$0u¦Ў‹-‹5‰З‰D$8ЎЌ_‰\$49Е‰D$0ЊС‰Вш‰БїЂБбЌDЃрЌ]‹9ПLщѓВѓАD9Ъuп‰и‹\$4+D$0…А‰ШЋCБа‹l$8Ќ‹DѓЕ…АЋb‹\$4‰кБвЌЄ‹T‰ШБаЌ‹D9ВMВ‰D$0‹…Ыu‹ …Й„]‹„$м1Ы‹0…цIЮ1А…Ы”А‰D$4„ёяяя™чы1Т…АћВ1АЃыяяя—А‰Е1Ак…цЌЭOБ…Т…ё‹…Т…J…АєEР‰$иьяяя…АЈ„c‹L$4ЗЗ‰5…ЙЗЗяяяя… ёяяя™чы…АћА¶АЌ(1АБг…цOГ…Т…,‹…Т…б…АєEР‰$иьяяя…АЈ„ЧЎЗЗ‰5…АЗЗяяяя…L Ў…А…? Ќґ&‹D$01Ы…АIШ…Ы„|ёяяя1Й™чы9ГџБ‹„$‰Э1цЇл‹…АIр…ц‰D$8„Sёяяя™чю9ињА¶А‰кЇЦЃъяяя‰T$4—ВБ¶Т‰ШСчР‰T$H‹T$0‰D$<1А)l$<…ТћА1Т‰D$@‹D$8…А‹D$4ћВБа‰D$\1АT$@DD$\…Й‰T$D…е‹…Т…Ч…АєEР‰$иьяяя…АЈ„ё‹D$0ЗЗЗЈЈ ‹D$8З‰З(Ј,‹D$<‰-$ЗD$lЈ‹D$@…А…їёяяя™чы1Т9ГџВ1Й…АћБС…ц„¦ёяяя™чю9ЕџА¶АБ‹D$4L$HЌЕ1Аѓ|$DDВ…Й…¶‹…Т…Ё…АєEР‰$иьяяя…АЈ„‰‹D$0ЗЗЗЈЈ ‹D$8З‰З(Ј,‹D$<‰-$ЗD$lЈ‹D$@…А…ђёяяя™чы1Т9ГџВ1Й…АћБС…ц„wёяяя™чю9ЕџА¶А‹T$4Б1А‹t$DL$HБв…цDВ…Й…N‹…Т…@…АєEР‰$иьяяя…АЈ„!‹D$0ЗЗЗЈЈ ‹D$8З‰З(Ј,‹D$<‰-$ЗD$lЈ‹„$1Ы‹…А‰Е‰D$0‹„$ Hл‹…АIШ…Ы‰D$<„Дёяяя™чы1Т9ЕџВ‰о1ЙЇуЃюЄЄЄ*џБЌvС1Т=яяя—ВС‰кчТ‰T$8)т‰T$D1Тѓ|$0ћВ‰T$41Тѓ|$<ћВБа‰D$H1АT$4DD$H…Й‰T$@…W‹…Т…I…АєEР‰$иьяяя…АЈ„*‹D$0ЗЗЗЈ‹D$<З‰-З(Ј ‹D$DЗ,‰5$ЗD$lЈ…Ы„Cёяяя™чы9ЕџА¶А‹\$@1ТЃюяяя—ВВ1АБж…ЫDЖ…Т…‹ …Й… …АІEР‰$иьяяя…АЈ„н‹D$0ЗЗЗЈ‹D$<З‰-ЗD$lЈ ‹D$8Ј‹„$1Й‹ЇЯ…ЫIЛ…Й„вёяяя™чщ9ЕџА¶АЇН1ТЃщяяя—ВР‹T$4…Т…ЛБб…ЫЋА…А…Є‹5…ц…њ…Й°EБ‰$иьяяя…АЈ„Ђ‹D$0ЗЗЗЈ‹D$8З‰ ‰-ЈЗD$l‹„$ 1Й‹…ЫIЛ…Й„{ёяяя™чщ9ЕџА¶АЇН1ТЃщяяя—ВР‹T$4…Т…фБб…ЫЋй…А…C‹5…ц…5…Й°EБ‰$иьяяя…АЈ„‹D$0ЗЗЗЈ‹D$8З‰ ‰-ЈЗD$l‹„$‹…Ы„‹„$1Ы‹…АIШ…я‰D$4ЋёяяяЌ?™чщ9ГџАЇЛ¶А‰Е1АЌ4IЃюЄЄЄ*џАЃщЄЄЄ*Ќv‰L$0џБ‰D$81АЃъяяя¶Й—Ай‰ЭL$8чХ+l$0И)х…яЋт‹L$4Бв…ЙЋг…А…^ ‹ …Й…P …Т°EВ‰$иьяяя…АЈ„4 ‹D$4ЗЗЗЈЌ?Ј ‹D$0З‰З(З,Ј$З4З8‰50‰-ЗD$l‹„$‹t$L‹|$P‹\$Xѓ8ЗD$(ЗD$ ”А¶А‰D$h‹D$TЗD$ЗD$З$‰„$„‰„$њЌD$h‰D$$‹„$‰t$|‰|$p‰\$t‰D$Ќ„$€‰D$ЌD$p‰D$‹„$Д‰ґ$”‰ј$€‰њ$Њ‰D$‹„$АЗD$x З„$ЂЗ„$ђ ‰D$З„$иьяяяЃД¬[^_]ГЌ¶1Айряяђ1Ай<пяяђБв…А„>ияяй7ияя1Ййэяяђ1Йй9ьяяђ‹„$Ф1Й‹‹„$ШЇ‹„$ЬЇ…ЫIЛ…Й„€ ёяяя™чщѓшћА¶АЌI1ЙЃъяяя—Б1цИБв…ЫNЦ…А…Ў…А…Q …ТёEВ‰$иьяяя…АЈ„ЕЎЗЗЗ…АЗЗ‰ ЗЗьяяя„дхяя‹„$ш‹(…нIх…ц‰с„Эёяяя™чюѓшћА¶А‰D$4‹„$ьЌI1Й‹0…цIО…Й„wёяяя™чщ9ШњА¶АЇЛ1ТЃщяяя—ВD$4ЗD$4ьяяя)\$4В…цЏ1Й…Т… Ў…А…Ђ…ЙёEБ‰$иьяяя…АЈ„¶‹D$4ЗЗЗЗЗ‰- ЗЗ(‰5,‰$ЈйИфяя1ТйYряяђ1Тйьяяђ‹T$8БвйпяяЌt&‹5…ц…І З$иьяяя…АЈ„ ‹З$ЗЗ…ЫЗЗЗ ЗЗ(З,З$З4З8З0Зьяяя… З$иьяяя…АЈ„VЗЗЗЗЗЗ ЗЗ(З,З$З4З8З0Зьяяя‹„$1ц‹(…нIхйЃпяяђЌt&Ў…А…З$иьяяя…АЈ„ЉЗЗЗЗЗЗ ЗЗ(З,З$З4З8З0Зьяяяй„ъяяђБаЌр‹PЗD$0…ТЋаряя‹@‰D$0йФряяђБб…нЏЫьяяйФьяя‰иБаЌЁ‹DЗD$0…АЏ‚ряяйўряяЌґ&1Т1цЗD$01А1ЙЗD$81нй%щяя‰ЖїЂЗD$0ЗD$8яяяяЗD$4йряяЗD$?ЗD$DЗ$$иьяяя1Тйpеяя1АйТвяя1АђйАжяяЗD$ЗD$DЗ$$иьяяя1АйфеяяЗ$њиьяяяЗD$ЗD$DЗ$иьяяяЗ$иьяяяЌD$lЗD$ЗD$‰D$ЗD$jЗ$%ЗD$l–иьяяяйпбяя1ТйEбяяЌD$l1Ы‰D$ЗD$ЗD$ЗD$PЗ$%ЗD$l–иьяяя‹„$ф‹0…цIЮйдаяяЗD$0й'аяяЌD$lЗD$ЗD$‰D$ЗD$7З$%ЗD$l–иьяяяйІЯяя1Ай ЯяяЌD$lЗD$ЗD$‰D$ЗD$З$%ЗD$l–иьяяяй™Юяя1АйсЭяяЗD$ЗD$DЗ$DиьяяяЌD$lЗD$ЗD$‰D$ЗD$‚З$%ЗD$l–иьяяяй"жяя1ЙйXжяяЌD$l‰D$ЗD$ЗD$ЗD$ќЗ$%ЗD$l–иьяяя‹„$м‹ј$‹01А‹?‰Г…цIЮ…яIЗ‰щ‰|$0‰Е‰З‰ШЇычР‰D$81А…ЙћА1Й…цћБ‰D$4‰L$< D$<1АЃяяяя—А‰D$@й’жяя1ТйўжяяЌD$l1н‰D$ЗD$ЗD$ЗD$¶З$%ЗD$l–иьяяя‹„$‹…АIи…А‰D$0ћА¶А‰D$4йЫжяя1ТйыжяяЌD$l1н‰D$ЗD$ЗD$ЗD$ПЗ$%ЗD$l–иьяяя‹„$‹…АIи…А‰D$0ћА¶А‰D$4йKзяя1ТйkзяяЌD$lЗD$ЗD$‰D$ЗD$иЗ$%ЗD$l–иьяяяйЫзяя1Ай)ияяЗD$ЗD$DЗ$|иьяяя‹D$4ЇЗ=яяя—А1Й¶А‰Ж‰шчР‰D$8йаяяЗD$ЗD$DЗ$Диьяяя‹D$4‰хчХЇЖ=яяя—А1Й¶АйЄаяяЗD$ЗD$DЗ$диьяяяЌD$l1ц‰D$ЗD$ЗD$ЗD$PЗ$%ЗD$l–иьяяя‹„$‹…АIр‰сЇН…А‰D$8ћА¶А‰D$D‹D$@ D$D1АЃщяяя—А‰L$4‰D$Hйdпяя1ЙйЃпяя1Ай’пяяЌD$lЗD$ЗD$‰D$ЗD$lЗ$%ЗD$l–иьяяяйряя1ТйDряяЌD$l1Ы‰D$ЗD$ЗD$ЗD$€З$%ЗD$l–иьяяя‹„$‹ґ$ ‹‹6…А‰ЕHл…цIЮ‰с‰t$<‰Ю‰кЇх…А‰D$0ћА…ЙћБ¶АчТ¶Й‰L$@‰T$8‰D$4 D$@йµряя1АйЖряяЌD$l1н‰D$ЗD$ЗD$ЗD$§З$%ЗD$l–иьяяя‹„$‹…АIи…А‰D$0‰оћАчЦ¶А‰t$8‰D$4йсяя1Ай'сяяЌD$l1н‰D$ЗD$ЗD$ЗD$ДЗ$%ЗD$l–иьяяя‹„$‹…АIи…А‰D$0‰оћАчЦ¶А‰t$8‰D$4йmсяя1АйЋсяяЌD$lЗD$ЗD$‰D$ЗD$ЯЗ$%ЗD$l–иьяяяйьсяяЌD$lЗD$ЗD$‰D$ЗD$эЗ$%ЗD$l–иьяяяйуяяЗD$EЗD$DЗ$DиьяяяЗD$ЗD$DЗ$dиьяяяЗD$ЗD$DЗ$„иьяяяЗD$+ЗD$DЗ$Диьяяя1АйьйяяЗD$4ЗD$DЗ$диьяяя1ЙйЊкяя1Ай¶кяяЌD$l1ц‰D$ЗD$ЗD$ЗD$5З$%ЗD$l–иьяяя‹„$‹…АIр‰сЇН…А‰D$8ћА¶А‰D$D‹D$@ D$D1АЃщяяя—А‰L$4‰D$Hй5ляя1ЙйRляя1АйcляяЌD$l1ц‰D$ЗD$ЗD$ЗD$З$%ЗD$l–иьяяя‹„$‹(…нIх1А…нћА‰D$<йдяя1АйЅдяяЌD$lЗD$ЗD$‰D$ЗD$З$%ЗD$l–иьяяяйцяяЗD$$ЗD$DЗ$¤иьяяя1Тйшзяя1Ай’уяяїЂйMзяя1АfђйЂтяяЗD$:ЗD$DЗ$иьяяяЗD$4й+уяяяяяяInteger overflow when calculating the amount of memory to allocateAttempting to allocate already allocated variable '%s'At line 152 of file mainvar.f90Allocation would exceed memory limitAt line 153 of file mainvar.f90At line 154 of file mainvar.f90At line 161 of file mainvar.f90At line 162 of file mainvar.f90At line 163 of file mainvar.f90At line 191 of file mainvar.f90At line 192 of file mainvar.f90At line 199 of file mainvar.f90At line 223 of file mainvar.f90At line 224 of file mainvar.f90At line 225 of file mainvar.f90At line 226 of file mainvar.f90At line 260 of file mainvar.f90kedtaurkedtauskedtaugdrhogdrhordesclarho_gausv_volposvf_voldbecgamma unable to allocate eigr allocate_mainvar unable to allocate sfac unable to allocate eigrb unable to allocate irb unable to allocate ema0bg unable to allocate rhor unable to allocate vpot unable to allocate rhos unable to allocate rhog unable to allocate drhog unable to allocate drhor unable to allocate lambda unable to allocate lambdam unable to allocate lambdap unable to allocate becdr_bgrp unable to allocate bec_bgrp unable to allocate becphi unable to allocate becp_bgrp unable to allocate dbec _ћA^,; Э€GЭ цoЊСйййййййййййййййййййпййййx,їDЈ irв nrв icв ncв в в 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ЗD$DЗ$диьяяя1Айcэяя1Йй@эяяЗD$ЗD$DЗ$Диьяяя1Айoьяя1ЙйLьяяђѓмЎ…Аt‰$иьяяяЗЎ…Аt‰$иьяяяЗѓДГЌvѓмЎ…Аt‰$иьяяяЗЎ…Аt‰$иьяяяЗЎ…Аt‰$иьяяяЗѓДГђЌґ&ѓмЎ…Аt‰$иьяяяЗЎ…Аt‰$иьяяяЗЎ…Аt‰$иьяяяЗЎ…Аt‰$иьяяяЗѓДГЌ¶Ќј'UWVSѓм<Ў…А„‹D$P1н‹‰и…ЫIГ…ЫЌЕNХ=яяя‡aЎ…А……ТёEВ‰$иьяяя…АЈ„]‹D$X‰о‰ЗЗ‹8‹D$\ЗЗяяяя…я‹Iч…ЫIл…н„Жёяяя™чэ9ЖџА¶А‰с1ТЇНЃщяяя—ВВ‰рчР‰D$1А…ЫћА…я‰D$Ћ—Бб…А…Њ…Т…—Ў…А…ѕ…ЙёEБ‰$‰T$ иьяяя…АЈ„Џ‹D$‹T$ ‰=‰5Ј‹D$T‰Ц‹T$ЗЗ‹8‰иЗЗ‰ …яIчЇЖ…Т‰D$…N=яяя—А¶А‰Б‰D$(ёяяя™чэ9ЖџА¶АИ‰счС‰L$ 1Й…яћБЋ»‹T$ЗD$$Бв…А…ЇЎ…А…B…ТёEВ‰$‰L$,иьяяя…АЈ„§‹L$,‹D$ ЗЗ…Й‰=ЗЗ‰ ‰5Ј…мёяяя1Й™чю…АћБ‹D$…А…’ёяяя™чэ9ЖџА¶А‹T$Б1А‹l$$L$(Бв…нDВ…Й…е‹…Т…[…АєEР‰$иьяяя…АЈ„а‹D$ ‰=‰ ‰5ЗЗЗЗЈѓД<[^_]ГfђЎ…АunЗ$иьяяя…АЈtuЗЗЗЗЗяяяяѓД<[^_]Г1Ййmэяяђ‰L$$1ТйIюяяЗ$иьяяяЗD$ЗD$DЗ$ДиьяяяЗ$њиьяяяЗD$ ЗD$DЗ$dиьяяя‹T$=яяя‰с—АчС¶А‰L$ 1Й…яћБ‰T$$1Т‰D$(йМэяя1АйwюяяЗD$,ЗD$DЗ$¤иьяяяЗD$&ЗD$DЗ$„иьяяя1ЙйюяяЗD$ЗD$DЗ$Dиьяяя1АйCьяяInteger overflow when calculating the amount of memory to allocateAttempting to allocate already allocated variable '%s'At line 33 of file modules.f90Allocation would exceed 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ЩоЗ„$ЁЗ„$¬…цЗ„$¤З„$ґ‰ґ$ёЗ„$°З„$њьяяя~ЭѓВѓАЭPрЭPш9тuоЭШлЭШєЌј$јЌґ$ђЌt&Ќ„$а‰„$l‹D$$ЗD$‰\$З$‰„$d‹D$ ‰Њ$p‰”$|‰¬$t‰„$`‹D$,‰ј$h‰ґ$x‰„$\‹D$(‰„$X‹D$<‰„$T‹D$8‰„$P‹D$4‰„$Lиьяяя‰$и*яяиьяяя‹„$|‹Њ$p‹¬$tѓшЌP…<яяяѓ=~ЗD$‰4$иьяяя‹t$@‹„$‹Њ$њ‹”$Ё…ц‹њ$ґ‰D$,€ђ‹ј$„‹ґ$€‹„$°‹¬$ЂБз‰|$(‹|$LюЌlхЌ4ЕЇГ‹\$,‰t$$‰ю1яБжИРЌГ‹D$@ѓА‰D$ ‹D$0ЌX1А‰кѓ|$0xђЌt&ЭЬБѓАЭт9ШuрѓЗl$(L$$;|$ uП‹D$,…А„т‹D$,‰$иьяяяЗD$З$uЗ„$иьяяя‹„$а…Аt‰$иьяяя‹„$јЗ„$а…Аt‰$иьяяя‹„$З„$ј…Аt‰$иьяяяЃДЊ[^_]ГЗ„$€яяяяЗD$LйћъяяєяяяяЗD$4й\ъяяѕяяяяЗD$(ййщяяѕяяяяЗD$Hй•щяяЅяяяяЗD$DйGщяяЗD$DйtьяяЗD$1ЗD$З$LиьяяяЗ$иьяяяЗD$1ЗD$(З$,иьяяяЗ$ЂиьяяяAllocation would exceed memory limitAttempting to allocate already allocated variable '%s'At line 742 of file nl_base.f90Integer overflow when calculating the amount of memory to allocateAt line 58 of file nl_base.f90At line 63 of file nl_base.f90Attempt to DEALLOCATE unallocated '%s'At line 114 of file nl_base.f90At line 129 of file nl_base.f90At line 181 of file nl_base.f90At line 195 of file nl_base.f90At line 237 of file 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З$‰|$l‰t$h‰D$xЌD$@‰D$|иьяяя‰$иЪпяяиьяяя‹„$ЁЗD$ЗD$ З$T‰D$‹D$@‰D$иьяяя‹D$@…Аtc‰$иьяяяЗD$З$ЗD$@иьяяя‹D$@…Аt‰$иьяяя‹D$(ЗD$@…Аt‰$иьяяяЃДЊ[^_]ГЗ$€иьяяяЗD$ЎЗD$З$аиьяяяЗ$(иьяяяЗD$ЎЗD$PЗ$ГиьяяяqvAt line 308 of file nlcc.f90At line 222 of file nlcc.f90fccAt line 221 of file nlcc.f90At line 427 of file nlcc.f90At line 364 of file nlcc.f90nlcc.f90wrk1At line 162 of file nlcc.f90At line 356 of file nlcc.f90At line 433 of file nlcc.f90Attempt to DEALLOCATE unallocated '%s'Allocation would exceed memory limitAttempting to allocate already allocated variable '%s'Integer overflow when calculating the amount of memory to allocate rgrid not allocated core_charge_ftr upf not allocated ( 3X, 'Core Charge = ', D14.6 )р?а?Denseforceccр?set_cc?љ4>Ћџ FМИы&rИr2уrab4sqr;Lrm1_drm2ѓ|rm3§”] м¬° мґQ мјdxмД——0.мм—#—#—#8Ґ——0.м—#—#—#8——0.м;—#—#—#8——0.м_—#—#—#8——0.мѓ—#—#—#8——0.м§—#—#—#8——0.мЛ—#—#—#8 ЂSxSywy2›0n&Hpos&LhмPY мXh26м`h16мh] мp3мx——0.мw—#—#—#8——0.м›—#—#—#8——0.мї—#—#—#8 $ PmЌm¬‘љЪHх#x lЁ{ЈМocЗд,ль •м, к&4 О&8 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З„$\иьяяяЌ„$\‰$ЗD$ЗD$•иьяяяЌ„$T‰D$Ќ„$\‰$ЗD$иьяяяЌ„$\‰$иьяяяЎЗ„$dЗ„$h«З„$Њ=‰„$`Ќ„$\‰$З„$ђЗ„$\иьяяя‹шяяя‹D$`ЗD$D…Ы‰D$@ЋЭ‰Ш1ц‰л‰ЕлЌt&ѓЖ9о„‹ќшяяяЗD$ЇЖќшяяяѓАЇD$1Ы‰Ш…яIЗ…яЌЕNУ=яяя‡…ТёEВ‰$иьяяя…А‰D$T„д‰|$hЌј$ИЗD$ЗD$ЗD$ЗD$ЗD$‰t$‰t$‰<$ЗD$\ЗD$dЗD$`ЗD$Xяяяяиьяяя‹„$Ь…АЋц‹„$М‹ґ$Ш‰„$А‹„$Ф…цIЮ…Ы‰„$Д‹„$И‰„$ј‹„$Р‰„$ё„>ёяяя‰Э™1ЙчыЇлЃэяяя—Б1Т‰L$,…АћВ9ГџА¶АВ‰ШчРК‰D$ ЗD$(1А…цЌнOБ…Т…Э…АІEР‰$иьяяя…А‰D$l„¶‹D$ ЗD$tЗD$|‰ґ$Ђ‰D$p‹D$(ЗD$xЗ„$€‰ґ$Њ…А‰њ$„…їёяяя™чы1Т…АћВ9ШњА¶АР№D$,…цЌнNС…А…@‹„$”…А…^…ТёEВ‰$иьяяя…А‰„$”„‹D$ ЌЊ$ђ‰ґ$ЁЌl$l‰ґ$ґЌt$T‰њ$¬Ќњ$”‰„$З„$њЗ„$¤З„$ З„$°и©~яя‹”$ђ‰|$‰l$‰t$‰$‰\$иьяяяЌЊ$ђи~~яяЗ$иьяяяиьяяя‹„$ђ‰|$Ќ|$@‰l$‰t$‰$‰\$Э\$ иьяяяиьяяяЗD$‰<$Ьd$ Э\$@иьяяя‹D$l…А„§‰$иьяяя‹„$”ЗD$l…А„l‰$иьяяя‹¬$фЗ„$”…н…ґ‹Њ$р…Й…Ґ‹”$Ь…ТЋ–‹”$ђ‹=зЏ‚…АЅIи‰йчС‰L$ 1Й…А~‰йЇНБб…ЙёEБ‰$‰T$(иьяяя…А‰„$”„Y‹T$(ЌЊ$ђЗ„$њЗ„$¤‹З„$ З„$°‰„$Ё‹‰¬$¬‰„$ґ‹D$ ‰„$‹‰„$А‹З„$јЗ„$ё‰„$ДиЭ|яяиьяяя‹„$ђ‰t$‰\$‰$Э\$ иьяяяиьяяя‹„$”…АЬd$ Э\$H„G‰$иьяяяЗ„$”лjЌt&‹„$М1ТЅЗD$ юяяя»ѕЗD$,‰„$А‹„$Ф‰„$Д‹„$И‰„$ј‹„$Р‰„$ёй/ьяяfђЩоЭ\$HЌt$HЗD$‰4$иьяяяЎ…АuUЗD$ЗD$З$иьяяя‹D$T…А„/‰$иьяяя‹D$lЗD$T…А„bъяя‰$иьяяяйUъяяЌt&ЎЌњ$‰$ЗЗ„$‰„$З„$€З„$< З„$@%З„$иьяяя‰$иьяяя‹„$ђЃ8зЋБЎ‰$З„$З„$Љ‰„$З„$<З„$@NЗ„$иьяяяЗD$‰|$‰$иьяяяЎЇЗD$‰$‰D$<ЌD$<‰D$иьяяя‰$иьяяя‹„$ђЃ8зЭD$@ЭD$HЯйЭШ†„юяяЗйuюяяfђЎ‰$З„$З„$‰‰„$З„$<ИЗ„$@5З„$иьяяяЗD$‰t$‰$иьяяя‰$иьяяяйУюяяЗ$DиьяяяЗ$иьяяя1н1ТЗD$ яяяяЗD$,ЗD$(йащяяЗD$CЗD$lЗ$4иьяяя1Т1АйOъяяЗD$GЗD$З$ иьяяяЗD$CЗD$З$XиьяяяЗD$EЗD$З$XиьяяяЗD$CЗD$З$|иьяяяcalphiin calphi sqrt(emtot)=(33x,a,i4) calphi: bec (is)(8f9.4) calphi: bec (ia)р?N inconsistent dimension nx0 updatc updatcRT updatc: bec (is) updatc: bec (ia) inconsistent dimension ldx tauset inconsistent dimension nx @рї(26x,a) tau (7f11.6) rhoset rho sigset А sig inconsistent dimensions ldx, nx0 ortho_alt_iterate inconsistent dimensions ldx ortho_iterate (/,3X,'Matrix Multiplication Performances')(3X,'ortho mmul, time for parallel driver = ', 1F9.5, ' with ', I4, ' procs')(/,3X,"Constraints matrixes will be distributed block like on")(3X,"ortho sub-group = ", I4, "*", I4, " procs",/)(/,3X,'Diagonalization Performances')(3X,'ortho diag, time for serial driver = ', 1F9.5)(3X,'ortho diag, time for parallel driver = ', 1F9.5, ' with ', I4, ' procs' )Integer overflow when calculating the amount of memory to allocateAllocation would exceed memory limitAttempting to allocate already allocated variable '%s'At line 1076 of file ortho_base.f90At line 1087 of file ortho_base.f90At line 1088 of file ortho_base.f90Attempt to DEALLOCATE unallocated '%s'At line 1185 of file ortho_base.f90At line 1186 of file ortho_base.f90At line 1207 of file ortho_base.f90At line 581 of file ortho_base.f90At line 338 of file ortho_base.f90At line 339 of file ortho_base.f90At line 418 of file ortho_base.f90At line 83 of file ortho_base.f90At line 102 of file ortho_base.f90At line 122 of file ortho_base.f90At line 157 of file ortho_base.f90ortho_base.f90xdwtempbephi_tmpsigdtr1tr2tmp1tmp2ddx1conasdЂ?А?сhг€µшд>›+Ў†›„=›+Ў†›„Ѕљ™™™™™№?ѕwгTВ†™2 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9Џrѓ=ЋЌ‹|$TЎЗ„$dўЗ„$hё‰<$‰„$`З„$ЊЗ„$ђ%З„$\иьяяя‹„$,ЗD$‰<$‰D$иьяяя‹„$ЗD$‰<$‰D$иьяяя‰<$иьяяя‹D$l‹P…Т~t‹„$8Э‹„$…А~^‹D$`1ц‹|$tЌЕ‰L$X‹L$L„$дЌБѓј$ђ‰ъё~fђЩАЬ<БѓАЭк9ШuрѓЖ|$PL$X;ґ$uЙЭШлЭШ‹„$\D$l‹„$DD$t‹„$0„$ё‹„$а„$Ё‹D$|ѓ„$”ѓ„$Њ9D$x„$‰D$pйYщяя‹|$TЎЗ„$dўЗ„$hі‰<$‰„$`З„$ЊЗ„$ђ%З„$\иьяяя‹„$,ЗD$‰<$‰D$иьяяя‹ґ$ЗD$‰<$‰t$иьяяя‰<$иьяяяЗD$!ЗD$‰t$ЗD$<З$иьяяяйФэяя‹„$‰„$Ь‹„$ђ‰D$`й4щяя‹„$Ь9„$…¬шяяйщяяЌt&‹„$МЭ\$X‰„$д‹„$€‰$иьяяяйРшяя‹ ‹ј$…Й„fЎ‹‰D$l‹„$њ‰ЮЇГѓо€X‹”$Ф…Т€IБає…АDВ‰$иьяяя‰D$P‹„$А‹ґ$ґ‹l$PЗD$hБа‰D$d‹„$(рБа„$јБж‰D$X‹„$њБа‰D$`1Й‰к‹D$Xѓј$ФxЭѓБѓВЭZрЭ@рЭZш;Њ$њuдѓD$h‹D$dD$Xl$`9\$hu»‹D$lЇ„$А„$Ш„$ґ‹l$PЗD$hБа„$ј‰D$X1Й‹T$X‰иѓј$ФxЭѓБѓАЭЭ@шЭZт;Њ$њuеѓD$h‹D$dl$`D$X;\$huј‹D$P…Аt‹D$P‰$иьяяя‹t$L…ц„г‹D$L‰$иьяяя‹њ$¬…Ы„¬‹„$¬‰$иьяяя‹Њ$°…Й„r‹„$°‰$иьяяя‹„$„…А„8‰$иьяяя‹„$њЗ„$„З„$d"З„$l‰„$p‹„$ґЗ„$x‰„$h‹„$м‰„$|‹„$А‰„$t‹„$ј‰„$\‹„$Ш‰„$`‹D$T‰$иьяяяЗD$З$иьяяя…я„ш‰ј$РЃДј[^_]йьяяяЗD$xйфяяєяяяяЗ„$РйнЮяяєяяяяЗ„$ийvЮяяєяяяяЗD$pйЮяяЗD$Xяяяя»‹L$XйµЭяяЗD$tяяяяЗ„$ЁйrЭяя№яяяяЗ„$4йиЬяяЗ„$(яяяяЗ„$ґй]Ьяя‹D$TЗD$ЗD$ЗD$¬‰D$З$З„$\–иьяяяЗD$`ЗD$Lйуяя1АйЁтяяЌ„$\ЗD$ЗD$‰D$ЗD$љЗ$З„$\–иьяяяЗD$`З„$ДЗ„$ёЗ„$¬й мяяЗD$|ЗD$З$„иьяяя1АйЭляя1нйџляяЌ„$\1яЗD$ЗD$‰D$ЗD$†З$З„$\–‰D$Tиьяяя‹t$TЗD$PЗD$Lйyжяя‹Њ$Ё‹„$p‰l$З$‰КБвѓАЌЉ‹L$d”$Њ‰T$‹T$L‰L$‹L$PЇРЇ„$ф„$ш„$РЌT‹Њ$рЌЧ‰T$ЌБ‰D$иьяяяЎ‰D$`Ў‰D$pйбжяяЗD$ЗD$З$"иьяяяЗD$уЗD$З$ъиьяяяЗD$ПЗD$З$ХиьяяяЗD$¬ЗD$З$±иьяяяЃДј[^_]ГЗ$иьяяя…ц‰D$P‰ёъяяй№ыяяёЂйХЬяя1Айодяя‹„$t‰D$dЌ„$\ЗD$ЗD$‰D$ЗD$]З$З„$\–иьяяяйЊЭяя‰|$`1яЗD$LЗD$PйУеяяЌ„$\‰D$ЗD$ЗD$ЗD$sЗ$З„$\–иьяяяЎЗ„$ИЗ„$МЗ„$°‰D$pйУгяя1Ай)гяя1яймвяя‹D$T‰D$dй"яяя1Ай!Ьяя inconsistent dimensions nx0 ortho_gamma inconsistent dimensions nx0, should be 1 allocating tau rhoset allocating rhot ortho went bananas ortho rsgsigsettausetortho_iter allocating rhos allocating rhoa allocating s allocating sig allocating wrk ortho(3X,'diff = ',D18.10,' iter = ', I5 )max number of iterations exceeded allocating becp_dist allocating qbephi allocating bec_col allocating qbecp allocating xloc rhotAt line 124 of file ortho.f90wrkAt line 153 of file ortho.f90rhoaAt line 207 of file ortho.f90rhosrhodssigtaubec_colAt line 412 of file ortho.f90ortho.f90xlocAt line 449 of file ortho.f90qbecpAt line 450 of file ortho.f90qbephiAt line 451 of file ortho.f90becp_distAt line 452 of file ortho.f90Attempt to DEALLOCATE unallocated '%s'?сhг€µшд>Ћ7Ђ9UEРDir&nr&ic&nc&0&©&n&nx&npr& npc&$myr&(myc&,z&0&4l&8nrl&<„&@>П±њЎўБт>…Мi &‘ †) †)<cpп*‘ ’&‘ †) †)<phi+‘Ь ®‘Јл‘ >&‘ж!‘†W‘ †)x †)xx0)+‘$nx0&‘( йд‘0 ќ&‘4n&‘8nss&‘< ‘&‘А & &M c+… & &F †+‹ & &<i*&—*&Hj*&® & &< &Ш & ©+L &а & М+:О)Т+БУ) ,‘”~)-,‘¬~(d,is(›,‘Р~sig(Т,аtau( -gwrk)@-‘ф~ &x &xЧ,a=*bs*&&Ж*&&й*iЩ&jЩ&Х /nc*&nr*&ic*&ir*&UдЄa‹)bБ)&&*&&7*iж&jж&Х /nc*&nr*&ic*&ir*&ьуъa-)&&Ђ)iх&jх&nc*&nr*&†)Х /nr*&nc*&ir*&ic*&ЄorК¶юЅ0ВNЗw-lМЋХЕЮи†)) Ж/ t t„ tЂ t7 tD,$0“|?ж8& 0FЊ K· P}-д U Z1 _ѓ-O d~ mќ vЃ‹•џ1 Ч/ t‘и| t‘,#0®V P—Бј єо PИ НTТ‰-€ЧПЬбЏ-cж›пєш !!чSX†)#Ж/ t tь tЂ t= t@!2‡€†)№-0 t‘и| tё!№·†)Ш€0 t‘4 tё!Шж†)ч§0 t‘0 tё"ЄМўС{#¶$МўЅВЗ•-ЩМнХ$ Юиh†)]Ж/ t t„ tЂ t7 tD%Ж/± t t t‘( t= tM&§Ж0&XЖ0&±Ж0&JЖ0%ђЖ0 t w0v0+(1w0v0+(0.(%ЧЖ0S t8s0s0*(3$0s0+(1s0s0*(3$0s0+(0.(%-ж0q tf t6%ўч0‡ t‘%%ч0ћ t‘и|%Ґ 1 t‘ t‘ t‘ 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plugin_clock.f90plugin_clock_ "' - 1H 4 plugin_energy.o/1495052044 20353 65534 100644 3656 ` ELF4(уГЎЬ!ўМ‹D znst&nspznswћnr1&4nr2&8nr3&<|&@З&D3&Hnpl&Lnnp&Pnnr&TnglВXnwlжpnpp €ipp. issRёvРpљиrѕ†в &0M&4`&8[&<v@——0.&ћ—#—#—#4——0.&В—#—#—#4——0.&ж—#—#—#4——0.& —#—#—#4——0.&.—#—#—#4——0.&R—#—#—#4——0.&v—#—#—#4——0.&љ—#—#—#4——0.&ѕ—#—#—#4——0.&в—#—#—#4——0.&—#—#—#4` R 8њZ ao€l ‘Ѓ Z‘ џwG¬&fЌ-Z&%B$>:; :;I8 :;I8 :;I8PNI!"/Q .?:;n@—B ::;:;:;I <<4:;nI?<I!I";(ы plugin_energy.f90fft_basemypereal(kind=8)isindplugin_energy.f90nr3xplugin_energy_nspincommplugin_energynprocdfftprhoiniplpelectrons_baseiplwfft_type_descriptorplugin_flags__electrons_base_MOD_nspinnr2xinteger(kind=4)GNU Fortran 4.8.4 -mtune=generic -march=i686 -g -O3 -fopenmp -fintrinsic-modules-path /usr/lib/gcc/i686-linux-gnu/4.8/fincluderootlogical(kind=4)ismaplparanr1xplugin_etot__fft_base_MOD_dfftp/mit/espresso_v6.1/i386_ubuntu1404/qe-6.1/CPV/srcGCC: (Ubuntu 4.8.4-2ubuntu1~14.04.3) 4.8.4zR|€.symtab.strtab.shstrtab.text.data.bss.rel.debug_info.debug_abbrev.rel.debug_aranges.rel.debug_line.debug_str.comment.note.GNU-stack.rel.eh_frame@!B'B0BҐ, <злNТ J (aт?] 8 m01Фx0,Ѓ1•4,‘ @`џш P HРся "тя9тяTтяqтя‰тяќтяєтяplugin_energy.f90plugin_energy_mpi_fortran_argv_null_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_ ") . ѓ Џ › , 9 F S ` m < K ] b g p v Ђ ‰ Џ 5 /97 1495052044 20353 65534 100644 2232 ` ELF(4(уГIг‘ ГњGGЦ%B.?:;n@—B::;<?,ы plugin_ext_forces.f90plugin_ext_forcesGNU Fortran 4.8.4 -mtune=generic -march=i686 -g -O3 -fopenmp -fintrinsic-modules-path /usr/lib/gcc/i686-linux-gnu/4.8/finclude/mit/espresso_v6.1/i386_ubuntu1404/qe-6.1/CPV/srcplugin_ext_forces_plugin_flagsplugin_ext_forces.f90GCC: (Ubuntu 4.8.4-2ubuntu1~14.04.3) 4.8.4zR|€.symtab.strtab.shstrtab.text.data.bss.rel.debug_info.debug_abbrev.rel.debug_aranges.rel.debug_line.debug_str.comment.note.GNU-stack.rel.eh_frame@!B'B0BM, HP<ЏDNУ J aуC] Ё m06щx0/,Ѓ[•\,‘ °€џ P pШся *тяAтя^тяtтяЏтя¬тяДтяplugin_ext_forces.f90plugin_ext_forces_mpi_fortran_argv_null_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom_ "' - 1H 9 /118 1495052044 20353 65534 100644 3692 ` ELF4(уГЎЫ1«ЛuD znst&nspznswћnr1&4nr2&8nr3&<{&@Ж&D!&Hnpl&Lnnp&Pnnr&TnglВXnwlжpnpp €ipp. issRёvРoљиVѕpв &0,&4j&8Z&<u@——0.&ћ—#—#—#4——0.&В—#—#—#4——0.&ж—#—#—#4——0.& —#—#—#4——0.&.—#—#—#4——0.&R—#—#—#4——0.&v—#—#—#4——0.&љ—#—#—#4——0.&ѕ—#—#—#4——0.&в—#—#—#4——0.&—#—#—#4_ – ЂњZ ao€P ‘ nfi &‘‰[&«&J–-Z&%B$>:; :;I8 :;I8 :;I8PNI!"/Q .?:;n@—B ::;:;:;I :;I<<4:;nI?<I!I"B/ы plugin_get_potential.f90fft_basemypereal(kind=8)isindnr3xnspincommplugin_get_potential.f90dfftprhoiniplpelectrons_basenprociplwfft_type_descriptorplugin_flagsplugin_get_potential__electrons_base_MOD_nspinnr2xinteger(kind=4)GNU Fortran 4.8.4 -mtune=generic -march=i686 -g -O3 -fopenmp -fintrinsic-modules-path /usr/lib/gcc/i686-linux-gnu/4.8/fincluderootlogical(kind=4)ismaplparanr1xplugin_get_potential___fft_base_MOD_dfftp/mit/espresso_v6.1/i386_ubuntu1404/qe-6.1/CPV/srcGCC: (Ubuntu 4.8.4-2ubuntu1~14.04.3) 4.8.4zR|€.symtab.strtab.shstrtab.text.data.bss.rel.debug_info.debug_abbrev.rel.debug_aranges.rel.debug_line.debug_str.comment.note.GNU-stack.rel.eh_frame@!B'B0BҐ, D <зъNб J LaF] \ m0GЭx0$,ЃP•P,‘ d|џP dЮся 0тяGтяbтятя—тя«тяИтяplugin_get_potential.f90plugin_get_potential_mpi_fortran_argv_null_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_ ") . ѓ Џ › , 9 F S ` m < ] b g p v Ђ ‰ Џ < /142 1495052044 20353 65534 100644 2228 ` ELF$4(уГIбГ±њGGФ%B.?:;n@—B::;<>+ы plugin_init_base.f90GNU Fortran 4.8.4 -mtune=generic -march=i686 -g -O3 -fopenmp -fintrinsic-modules-path /usr/lib/gcc/i686-linux-gnu/4.8/finclude/mit/espresso_v6.1/i386_ubuntu1404/qe-6.1/CPV/srcplugin_init_base_plugin_init_baseplugin_flagsplugin_init_base.f90GCC: (Ubuntu 4.8.4-2ubuntu1~14.04.3) 4.8.4zR|€.symtab.strtab.shstrtab.text.data.bss.rel.debug_info.debug_abbrev.rel.debug_aranges.rel.debug_line.debug_str.comment.note.GNU-stack.rel.eh_frame@!B'B0BM, DP<ЏDNУ J ”aуB] ¤ m05цx0+,ЃW•X,‘ ¬„џP lЦся (тя?тяZтяwтяЏтяЈтяАтяplugin_init_base.f90plugin_init_base_mpi_fortran_argv_null_mpi_fortran_status_ignore_mpi_fortran_statuses_ignore_mpi_fortran_argvs_null_mpi_fortran_bottom_mpi_fortran_errcodes_ignore_mpi_fortran_in_place_ "' - 1H 8 /162 1495052044 20353 65534 100644 2228 ` ELF$4(уГIГе ±њGGШ%B.?:;n@—B::;<>+ы plugin_init_cell.f90GNU Fortran 4.8.4 -mtune=generic -march=i686 -g -O3 -fopenmp -fintrinsic-modules-path 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",F25.10,/)(/,3X,'Center of mass square displacement (a.u.): ',F10.6,/)&pos#vel"for%(//' Partial temperatures (for each ionic specie) ', /,' Species Temp (K) Mean Square Displacement (a.u.)')(3X,I6,1X,ES10.2,1X,ES14.4)( I7,2(2X,ES12.6),6(2X,F18.8) )( '#',3X,'nfi',4X,'time(ps)',8X,'ekinc',8X,'T_cell(K)',5X,'Tion(K)',10X,'etot',15X,'enthal',15X,'econs', 15X,'econt',10X,'Volume',8X,'Pressure(GPa)',8X,'EXX',15X,'EVDW' )( I7,4(2X,ES12.6),4(2X,F18.8),2X,ES12.6,2X,F12.5,2(2X,F15.8) )( I7,4(2X,ES12.6),4(2X,F18.8),2X,ES12.6,2X,F12.5,2X,F15.8 )( I7,4(2X,ES12.6),4(2X,F18.8),2X,ES12.6,2X,F12.5 )*+(2X,'nfi',8X,'tempp',15X,'etot',15X,'enthal',15X,'econs', 15X,'econt',15X,'exx',15X,'evdw')(2X,'nfi',5X,'ekinc',14X,'temph',2X,'tempp',10X,'exx',15X,'etot',15X,'enthal', 15X,'econs',16X,'econt',16X,'vnhh',4X,'xnhh0',4X,'vnhp',4X,'xnhp0',8X,'evdw')(2X,'nfi',5X,'ekinc',14X,'temph',2X,'tempp',10X,'exx',15X,'etot',15X,'enthal', 15X,'econs',16X,'econt',12X,'vnhh',4X,'xnhh0',3X,'vnhp',4X,'xnhp0')(2X,'nfi',5X,'ekinc',14X,'temph',2X,'tempp',5X,'etot',17X,'enthal', 15X,'econs',16X,'econt',16X,'vnhh',4X,'xnhh0',4X,'vnhp',4X,'xnhp0',8X,'evdw')( 2X,'nfi',5X,'ekinc',14X,'temph',2X,'tempp',5X,'etot',17X,'enthal', 15X,'econs',16X,'econt',14X,'vnhh',4X,'xnhh0',3X,'vnhp',4X,'xnhp0')ab-initio volume = a.u.^3PV = haP = ab-initio surface = a.u.^2spherical surface = t*S = # of electrons within the isosurface = ( I7,1X,F10.5,6(1X,F18.10) )( I7,1X,F20.15,1X,F6.1,1X,F7.2,5(1X,F20.12),4(1X,F8.4),1X,F20.12 )( I7,1X,F20.15,1X,F6.1,1X,F7.2,5(1X,F20.12),4(1X,F8.4) )( I7,1X,F20.15,1X,F6.1,1X,F7.2,4(1X,F20.12),4(1X,F8.4),1X,F20.12 )( I7,1X,F20.15,1X,F6.1,1X,F7.2,4(1X,F20.12),4(1X,F8.4) )( ' ',A5,A8,3(1X,A12),A6 )nfitemppE-T.S-mu.nbsp+K_p#Iter( 'Step ',I5,1X,I7,1X,F13.6,1X,F13.6,1X,F13.6,1X,I5 )( A14,F12.6,2X,A14,F12.6)Elct. dipole 1Ionic dipole 1Elct. dipole 2Ionic dipole 2( I7,2X,ES12.6,6(1X,F15.8) ) Short Legend and Physical Units in the Output --------------------------------------------- NFI [int] - step index EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics TEMPH [K] - Temperature of the fictitious cell dynamics TEMP [K] - Ionic temperature ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian(//,3X,'Averaged Physical Quantities',/ ,3X,' ',' accumulated',' this run')(3X,'ekinc : ',F14.5,F14.5,' (AU)')(3X,'ekin : ',F14.5,F14.5,' (AU)')(3X,'epot : ',F14.5,F14.5,' (AU)')(3X,'total energy : ',F14.5,F14.5,' (AU)')(3X,'temperature : ',F14.5,F14.5,' (K )')(3X,'enthalpy : ',F14.5,F14.5,' (AU)')(3X,'econs : ',F14.5,F14.5,' (AU)')(3X,'pressure : ',F14.5,F14.5,' (Gpa)')(3X,'volume : ',F14.5,F14.5,' (AU)')(/)unknownappend opening file open_and_append print_out.f90wfc_tempInteger overflow when calculating the 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ELFђ4(VSѓмиьяяяЎ…Аt‰$иьяяяЗЎ…Аt‰$иьяяяЗ‹…Тtq‹5ё+5ѓЖHр…цtD»лЌt&ѓГЎЗD$ЗD$ШБаР‰$иьяяя9у‹uП…Т„|‰$иьяяяЗ‹…Тtn‹5ё+5ѓЖHр…цtA»лђѓГЎЗD$ЗD$ШБаР‰$иьяяя9у‹uП…Т„X‰$иьяяяЗ‹…Тtn‹5ё+5ѓЖHр…цtA»лђѓГЎЗD$ЗD$ШБаР‰$иьяяя9у‹uП…Т„Д‰$иьяяяЗ‹…Тtj‹5ё+5ѓЖHр…цt=»лђѓГЎЗD$ЗD$ШБаР‰$иьяяя9у‹uП…Тt4‰$иьяяяЗѓД[^ГЗD$ЗD$З$(иьяяяЗD$ЗD$З$”иьяяяЗD$ЗD$З$pиьяяяЗD$ЗD$З$Lиьяяяavps_spdvps_sprhoc1_sprhocp_spAttempt to DEALLOCATE unallocated '%s'At line 62 of file pseudopot.f90At line 69 of file pseudopot.f90At line 76 of file pseudopot.f90At line 83 of file pseudopot.f90$уЅк•Т„к”-S_1у0\/qЩЂзx“y·y2Ы0n(Hpos(LhLP еLXh26L`h16Lh ФLp rLx :•њki3( ЖС6С —ж@tt1±С жgtt1)С ‡жЋtt1ЎС яжµtt1С Aкt(tt ]t”tt yBtptt•tLttЊ”ѓ 9,к!ЇQ”%vЛ›}О#ўё1Ю——0.LL—#—#—#8—#—# —#8—#(—#,—#$8"wh/5XвЌG<ДЌя(_——0.L·—#—#—#8——0.LЫ—#—#—#8——0.Lя—#—#—#8——0._,—#—#—#Ђ——0._Q—#—#—#Ђ——0._v—#—#—#Ђ„——0._ў—#—#—#Ђ——0.LЖ—#—#—#8/5X* ж&G<ДЌя(о І%B$>:;.?:;n<:;:; :;I8 :;I8 .G@—B4:;I‰‚1 ‰‚1Љ‚‘B‰‚14:;nI?<4:;nI?< 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‰$иьяяя‹D$0…Аt‰$иьяяя‹„$ђ…А„‰„$РЃДј[^_]йьяяяЌґ&iD$8М‹L$4ЌD4‰$иьяяя‰Г‹D$@‰\$‰D$‹D$$‰D$Ќ„$L‰$иьяяяйуяяЌ¶‹L$4iD$8МЌD‰$иьяяя‰l$‰Г‹D$0‰\$‰D$Ќ„$H‰D$Ќ„$P‰D$Ќ„$L‰$иьяяяЎ‰Б‰D$4‹D$,‰D$8iАМИ9XЌP„‘сяя‰\$‰$иьяяя…Ыt‰$иьяяяЎ‰D$4‹D$,‰D$8й]сяя‰Ж‹D$8‹L$4рiАМЌD4‰$иьяяя‰Г‹D$X‰\$‰D$‹„$ђ‰D$Ќ„$L‰$иьяяяЎ‹рiАМ9\4„ґуяяЌD4‰\$‰$иьяяя…Ы…”уяяй—уяя‰D$4Ўѕ‰D$8йцтяяЎЗ„$d3З„$hЗ„$\Ђ‰„$`Ќ„$\‰$иьяяяЌ„$\‰$ЗD$ЗD$аиьяяяЌ„$\‰$иьяяяй;фяяЃДј[^_]ГЭШЭ$иьяяяй‚пяяЭШЭ$иьяяяй&фяяЭШЭ$иьяяяй©чяя1Тйзхяя1ТђйYхяя‹D$HЗ„$ђЗD$0‹(йффяя1АйдляяЗD$ЗD$З$МиьяяяЗD$ЗD$З$¤иьяяя1нйrляяЗ„$ ймяяЗD$ЗD$ З$|иьяяяЗD$ЗD$ З$Tиьяяя1АйVкяя1нйкяяЗ$xиьяяяЗ$иьяяя1АйaйяяЗD$ЗD$ЗD$8ЗD$<З$иьяяяЎ…А…иияяЗD$ЗD$ЗD$8ЗD$`З$иьяяяй·ияяђЌґ&UWVSЃмМ‹„$д‹P…Т„P‰СчЩ‰T$@‹8‹P +P‹p$‰|$D‹xЌj‹P,+P(‹X+X)щЌB‰t$,‰О‰D$$‰ИѓГ+D$,‰|$T‰D$XЎ…А„–Ў…А‰D$0„K1Т…н‹|$0‰РIЕ‰D$L‹D$$…АHВ‰D$PЎ‰D$(‹„$а‹D$(…ЫIУiD$(x;”Њ‹|$$…яЋ‚‹D$,Що‹|$T‹T$DЗD$Ба‰D$4‰шр‹t$@рЌВ‰D$ ‰шБа‰D$Ќх1ц…н‹|$ ~!Ќv1А…Ы‰ъ~ѓАЭК9ШuхѓЖ|$9оuв‹D$4D$ ѓD$‹D$$9D$uѕЭШiD$(x‹|$0‹„р…А‰D$HЋгѓА‰D$\‹D$@ЗD$<Ба‰D$‹D$H9D$<ЏЉ‹D$<ѓиЌvЌxЇЗ‰|$4‰ВБкРСшD$<9D$L‰D$8Њ[‹„$а‹iТx‹Љ‹‚‹љ‹T$4ЇУЇ\$<КЛ‹ђ‹‰Ц)Ж‰сБщ1ОЌD)О9D$PЌ^‰\$h‰D$$‰D$dЊ.;\$$ЏЦ‹ј$аЎ‹T$8ЇT$TЇ\$,T$XiАx‰t$Ќ4‰t$ ‹ё‰D$(‰|$0ЌoЌt&‹L$0…Й~g‹D$(‹ђ\…ТtY‰Г‹|$D‹D$@D$ ‹t$8Їі€ЌЗ‹D$Їѓ”ѓt‹»p‹›|Жёfђ‰ЩЇИѓАсЭПЭT$9иuй‹D$,D$ ѓD$‹D$$9D$…vяяя‹D$49D$H…ЂюяяѓD$<‹D$\9D$<„‹ј$аЎiАx‹Ђр‰D$Hй0юяяЌt&ЎЗD$t3ЗD$x…ЗD$lЂ‰D$pЌD$l‰$иьяяяЌD$l‰$ЗD$ЗD$[иьяяяЌD$h‰D$ЌD$l‰$ЗD$иьяяяЌD$d‰D$ЌD$l‰$ЗD$иьяяяЌD$l‰$иьяяяЗD$ЗD$ЗD$lЗD$pЗ$/иьяяяйюяяfђЗD$ЗD$ЗD$8ЗD$<З$/иьяяяйtэяяЃДМ[^_]Г№яяяяЗD$@й¦ыяяЗD$ЗD$ЗD$8ЗD$З$/иьяяяЎ‰D$0Ў‰D$(‹„$а‹D$(йьяяЗD$ЗD$ЗD$8ЗD$`З$иьяяяЎ‰D$0й{ыяяЗD$ЗD$ЗD$8ЗD$<З$иьяяяй9ыяяdfintdjljlfintvps_spdvps_sprhoc1_sprhocp_sppseudopot_sub.f90qrlylmbqradbAttempt to DEALLOCATE unallocated '%s'At line 426 of file pseudopot_sub.f90At line 425 of file pseudopot_sub.f90Allocation would exceed memory limitAttempting to allocate already allocated variable '%s'At line 380 of file pseudopot_sub.f90Integer overflow when calculating the amount of memory to allocateAt line 379 of file pseudopot_sub.f90At line 376 of file pseudopot_sub.f90At line 375 of file pseudopot_sub.f90At line 565 of file pseudopot_sub.f90At line 564 of file pseudopot_sub.f90At line 508 of file pseudopot_sub.f90At line 507 of file pseudopot_sub.f90At line 504 of file pseudopot_sub.f90At line 503 of file pseudopot_sub.f90At line 213 of file pseudopot_sub.f90At line 214 of file pseudopot_sub.f90At line 224 of file pseudopot_sub.f90At line 225 of file pseudopot_sub.f90At line 290 of file pseudopot_sub.f90At line 291 of file pseudopot_sub.f90At line 301 of file pseudopot_sub.f90At line 302 of file pseudopot_sub.f90At line 494 of file pseudopot_sub.f90At line 572 of file pseudopot_sub.f90At line 654 of file pseudopot_sub.f90At line 655 of file pseudopot_sub.f90At line 722 of file pseudopot_sub.f90At line 723 of file pseudopot_sub.f90At line 846 of file pseudopot_sub.f90At line 1179 of file pseudopot_sub.f90At line 1180 of file pseudopot_sub.f90At line 1235 of 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‰„$Ф‹„$¬‰„$Ш„ѕ‰И1я‰l$x;t$`Y‹”$ФсЌ^ю”$Шр‹t$`БаD$xБв”$ЂБбѓЖйЌvЭAѓГѓБЬBѓАѓВЭAрЬBрЭXрЭXш9уuЮѓј$ф‹ј$P„Л‹„$Иѓп‹њ$З„$!З„$‰„$‹D$p…Ы‰„$‹„$€…kЇЗЇ|$PЗD$ЗD$БаD$lБз|$L‰„$‹D$tЗ„$4!З„$<‰ј$,‰„$‹D$D‰„$@‹D$H‰„$8‹D$X‰„$0‹„$”‰D$‹„$Р‰D$Ќ„$`‰D$Ќ„$X‰D$‹D$d‰D$‹D$h‰$иьяяяѓ=…Юпяя‹„$€ЩоЇ„$P‹T$pT$t‹|$lРБаЭ\йіпяяЗD$ЗD$ЗD$ЗD$ЯЗ$КиьяяяйЙШяяЗD$*ЗD$ЗD$€ЗD$ЊЗ$pиьяяяѓ=…‚ШяяЗD$ЗD$ЗD$ЗD$¶З$КиьяяяйQШяяЗD$,ЗD$ЗD$ЗD$DЗ$pиьяяяйШяя‹D$P‹\$X‹l$DЇЗЌ‹„$€ЇЗD$t…нЋхяя‹\$H‹L$pЪ‰ЮИ‰ЛБв1ЙБаT$LD$lБжБгђЭѓБЭBЩЙтЭЭXШ9йuййБфяяѓЗ‹D$8БзпЭЭGЩоЩБШЙD$HБаШлD$LЬЩЙЮЛЩКЮБЬH‹„$”ЮБЮбЭйYфяя‰уѕЗD$`ЗD$8яяяяйRЫяя‹њ$ђ1я…ЫIы‰ј$јЌј$,‰|$dЌј$T‰ј$АЌј$„‰ј$МЌј$l‰ј$”Ќј$‰|$hЌј$д‰ј$ДЌј$М‰ј$Рйџняя‹D$`ї‰Њ$Ь)чЗ„$|З„$x)рѓА‰„$ЂБа‰$З„$pяяяяиьяяя‹Њ$ЬЗ„$t!‰„$l‰D$xёяяяяйЩыяяЇЗЇ|$PЗD$ЗD$БаD$lБз|$L‰„$‹D$tЗ„$4!З„$<‰ј$,‰„$‹D$D‰„$@‹D$H‰„$8‹D$X‰„$0‹„$”‰D$‹„$Р‰D$‹D$d‰D$‹D$h‰$иьяяяй¦ьяяЗ„$фйјЦяяЌэ‰$Э\$8З„$Ь‰ј$аЗ„$ШЗ„$РяяяяиьяяяЗ„$Ф‰„$М‰ГЭD$8йЪяяЩоЩоЩай&тяя‹ј$P‹D$P‹\$X‹l$DЇЗЌ‹„$€ЇЗD$t…нЋыяя‹t$H‹L$pт‰уИ‰ОБв1ЙБаT$LD$lБгБжЭѓБЭBЩЙЪЭЭXр9йuййДъяяЗ„$З„$фйЦяяЗD$ЗD$lЗ$ОиьяяяЗD$мЗD$lЗ$ОиьяяяЗD$!ЗD$lЗ$ОиьяяяЗD$‹ЗD$lЗ$°иьяяяЗD$пЗD$lЗ$ОиьяяяЗD$!ЗD$¤З$LиьяяяЗD$пЗD$¤З$LиьяяяЗ$DиьяяяЗ$иьяяяЗD$fЗD$¤З$тиьяяяЗD$‹ЗD$¤З$иьяяяЗD$ЗD$¤З$.иьяяяЗD$мЗD$¤З$.иьяяяInteger overflow when calculating the amount of memory to allocateAllocation would exceed memory limitAttempting to allocate already allocated variable '%s'Attempt to DEALLOCATE unallocated '%s'c2At line 122 of file runcp.f90c3c2tmpAt line 168 of file runcp.f90c3tmpAt line 169 of file runcp.f90ftmpAt line 170 of file runcp.f90itmpAt line 171 of file runcp.f90At line 211 of file runcp.f90At line 212 of file runcp.f90At line 213 of file runcp.f90At line 214 of file runcp.f90At line 285 of file runcp.f90At line 286 of file runcp.f90emadt2At line 291 of file runcp.f90emaverAt line 292 of file runcp.f90At line 363 of file runcp.f90At line 381 of file runcp.f90c4c5At line 501 of file runcp.f90At line 502 of file runcp.f90At line 503 of file runcp.f90At line 504 of file runcp.f90 electric field with task group not implemented yet runcp_uspp Wannier function and sic are not compatibileruncp_uspp_force_pairingElectric field and sic are not implemented inconsistent nspin runcp_force_pairing task_groups not implemented inconsistent number of states Ђ?i6$n„"YЕФD|nst &nsp |nsw nr1 &4nr2 &8nr3 &< &@Е &Dд &Hnpl &Lnnp &Pnnr &Tngl ДXnwl иpnpp €ipp 0 iss Tёж xРy њий А д &0 &4¶ &8Ќ &<„ @——0.& —#—#—#4——0.&Д —#—#—#4——0.&и —#—#—#4——0.& —#—#—#4——0.&0 —#—#—#4——0.&T —#—#—#4——0.&x —#—#—#4——0.&њ —#—#—#4——0.&А —#—#—#4——0.&д —#—#—#4——0.& —#—#—#4UЊ' & &¶ &Ќ &X Ь &9 &R &» & &$Ь '(x K@П &Xp o\Я “tA ·Њ8 Ы¤С яјы #Фg Gмє &Ґ &——0.&K —#—#—#4——0.&o —#—#—#4——0.&“ —#—#—#4——0.&· —#—#—#4——0.&Ы —#—#—#4——0.&я —#—#—#4——0.&# —#—#—#4——0.&G —#—#—#4——0.&k —#—#—#4 О’*њC+_+n)ѕ)Н(ж((#(Q'n&™&Ё&·&Ж%…$ћ$#X"Ѓ"°!- ± АР nfi&‘рO‘ cccO‘ХV‘ЛO‘w‘e‘9г‘¤ ‘ Џ‘$и‘(&&«+!&Ё&ПО+цc2AФ+‘М}ЗE&”БAш+‘д}c3A,‘ь};A@,‘”~&Щ&ТЃ,J&Пљ,:В? ,ОЪ@Д,‘¬~Bи,‘Д~iD&‘Ё}idxD&µND&‘¬}‹F& iiE&_ HD& ЉC-‘Ь~&ч &$M-dBS-ќ]E&‘°}ЕGA9O‘ё}И9O‘А}G9O“м ,ёЉ- 0/t8ttt<t4ЫA/,A/гtw‘ђ{w0.(»a/ t‘њ}ts3$/a/! twts3$ъA/\ t(‘Р|4$0u0+(1‘Р|4$0u0+(0.(·A/ќ t.‘Р|4$‘ђ{s0+(1‘Р|4$‘ђ{s0+(0.(qA/ѕ/К t‘°{t0tsТ/м tvt0tsиЈ/ tut‘јЇ A/ t‘€}JA/7 t‘Њ}ЬA/mA/‹ t8s0s0*(2$0s0+(1s0s0*(2$0s0+(0.(2 /Ї t‘ђ{t0twJ /У 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correction by Mauri E_USIC_EHTE = U_hartree[rho_up + rho_dw]- sic_espilon * U_hartree[rho_up-rhp_down] E_USIC_XC = E_xc[rho_up,rho_dw] - sic_alpha( E_xc[rho_up,rho_dw] + E_xc[rho_dw, rho_dw]) sic_macyyЄB•1hБ 6хIHK?1юњй3hњц3O‘ђ3c‘ї3e‘Ю3e‘<l‘ qФ tP ts;‰ tЂ t2 tsц+ќO8-ec,Мe 2OoKO\МPйOvO‰OVюO««OVO%B:;.?:;n<:;.G@–B.?:;n@—B:;II4 ‰‚1 Љ‚‘B‰‚14:;nI? <4:;nI?<$>I&I.?I<Ihbы sic.f90И ћ^f tEYAЛaI IHћJRц3gIg…__sic_module_MOD_sic_alpha__io_global_MOD_stdoutio_global_sic_GNU Fortran 4.8.4 -mtune=generic -march=i686 -g -O3 -fopenmp -fintrinsic-modules-path /usr/lib/gcc/i686-linux-gnu/4.8/fincludesic_module__sic_module_MOD_sic_epsilonreal(kind=8)self_interactioninteger(kind=4)__sic_module_MOD_sic_info/mit/espresso_v6.1/i386_ubuntu1404/qe-6.1/CPV/srcsic_epsilonstdout_gfortran_string_len_trimsic_sic.f90__sic_module_MOD_self_interactionsic_epsilon_character(kind=1)sic_alpha_sic_initvalsic_info_gfortran_select_stringnat___sic_module_MOD_sic_initvalsic_alphaGCC: (Ubuntu 4.8.4-2ubuntu1~14.04.3) 4.8.4zR|€ 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ЗD$$З$Yиьяяя‹„$°ЗD$ЗD$‰D$‹„$Ђ‰$иьяяяйyэяяѓ=~,ЗD$"ЗD$ЗD$ ЗD$hЗ$Љиьяяя‹„$°ЗD$ЗD$‰D$‹„$Ђ‰$иьяяяйэяяЩойЭТяяЭєЭЭ‹•¤‹•Њ9Б„“Ќ4@Ќt1ьЩоЭ”фРЌIѓВЌDьѓъЭњДРuДЭШЭШЭШ‹„$€З„$ФЗ„$ЬЗ„$а‰„$М‹„$„З„$ШЗ„$иЗ„$м‰„$р‹D$LЗ„$дЗ„$РьяяяЗ„$шЗ„$З„$З„$ьЗ„$З„$З„$З„$фьяяяЗ„$З„$$З„$(З„$ З„$З„$З„$З„$З„$ьяяяЗD$ЗD$ЗD$‰D$Ќ„$М‰\$‰$иьяяяйьёяяЩВШКЌ@ЌtьШЙЭ”фРйgюяяЗD$ЗD$DЗ$lиьяяяЗD$ЗD$ДЗ$МиьяяяЗD$'ЗD$DЗ$,иьяяя1ТйМяяЗD$5ЗD$DЗ$lиьяяяЗD$ЗD$ДЗ$миьяяяЗD$ЗD$ДЗ$миьяяяЗD$ЗD$ДЗ$иьяяя1ТйJЊяяЗD$ЗD$DЗ$LиьяяяЗD$ЗD$DЗ$,иьяяяЗ$њиьяяяЗD$-ЗD$DЗ$lиьяяя1ТйzЙяяЗD$ЗD$DЗ$|иьяяя1ТйFћяяЗD$ЗD$DЗ$иьяяяЗ$иьяяяЗD$@ЗD$ДЗ$LиьяяяЗD$ЗD$DЗ$¬иьяяяЗD$ЗD$ДЗ$МиьяяяЗD$>ЗD$DЗ$¬иьяяяЗD$ЗD$ДЗ$иьяяяЗD$'ЗD$ДЗ$миьяяяЗD$>ЗD$ДЗ$lиьяяя1ТйoђяяЗD$@ЗD$DЗ$,иьяяяЗD$5ЗD$ДЗ$ЊиьяяяЗD$-ЗD$ДЗ$ЊиьяяяЗD$ЗD$DЗ$Њиьяяя1Айй›яяЗD$ЗD$ДЗ$Lиьяяяvofrhots_vdwvdW+DF non implemented in spin polarized calculationsstres_vdW_DFrVV10 non implemented with nspin>2stress_rVV10DenseSmooth(/,5X,'TS-vdW Pressure (GPa)',F15.5,I7)(5X,'EXX Pressure (GPa)',F15.5,I7)(5X,'Total Electronic Pressure (GPa)',F15.5,I7)From vofrho:cell parameters h(1x,f12.5,1x,f12.5,1x,f12.5/ 1x,f12.5,1x,f12.5,1x,f12.5/ 1x,f12.5,1x,f12.5,1x,f12.5//)derivative of e(tot)kbarderivative of e(kin)derivative of e(h)derivative of e(sr)derivative of e(ps)derivative of e(nl)derivative of e(xc)derivative of e(TS-vdW)р?Integer overflow when calculating the amount of memory to allocateAttempting to allocate already allocated variable '%s'At line 119 of file vofrho.f90Allocation would exceed memory limitAttempt to DEALLOCATE unallocated '%s'At line 122 of file vofrho.f90At line 135 of file vofrho.f90At line 136 of file vofrho.f90At line 139 of file vofrho.f90At line 140 of file vofrho.f90At line 160 of file vofrho.f90At line 170 of file vofrho.f90At line 178 of file vofrho.f90At line 299 of file vofrho.f90At line 300 of file vofrho.f90At line 306 of file vofrho.f90At line 337 of file vofrho.f90At line 350 of file vofrho.f90At line 399 of file vofrho.f90At line 444 of file vofrho.f90At line 502 of file vofrho.f90At 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йкъяяЎ‰$З„$DЗ„$H#‰„$@З„$lґЗ„$p;З„$<иьяяяЗD$ЗD$‰$иьяяя‰$иьяяяйцшяяЎ‰$З„$HжЗ„$lЁ‰„$@З„$pNЗ„$<иьяяяЗD$ЗD$‰$иьяяя‰$иьяяяЎ‰$З„$DЗ„$Hз‰„$@З„$lшЗ„$pOЗ„$<иьяяяЗD$ЗD$‰$иьяяя‰$иьяяяЎ‰$З„$DЗ„$Hи‰„$@З„$lHЗ„$pOЗ„$<иьяяяЗD$ЗD$‰$иьяяя‰$иьяяяЎ‰$З„$DЗ„$Hй‰„$@З„$<ЂиьяяяЗD$ЗD$‰$иьяяяЗD$AЗD$йЖшяяwannier.f90utwfwfcrhos1rhos2rhogdumc2c3(/,5X,"!----------------------------------!")( 5X,"! !")( 5X,"! ADIABATIC SWITCHING OF THE FIELD !")( 5X,"!----------------------------------!",/)wf_close_opt(f12.9,1x,f12.9,1x,f12.9,1x,f20.15,1x,f20.15)(" wf_efield Now ",3(F12.8,1X))------------------------DYNAMICS IN THE WANNIER BASIS-------------------------- DYNAMICS PARAMETERS (' FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION = ',f7.1)(' TIME STEP USED FOR DAMPED DYNAMICS = ',f10.7)(' DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = ',f10.7)STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD(' SMALLEST TIMESTEP IN THE SD / CG DIRECTION FOR SPREAD OPTIMIZATION= ',f10.7)(' LARGEST TIMESTEP IN THE SD / CG DIRECTION FOR SPREAD OPTIMIZATION = ',f10.7)STEPS OF STEEPEST DESCENT FOR OPTIMIZATION OF THE SPREADSTEPS OF CONJUGATE GRADIENT FOR OPTIMIZATION OF THE SPREADUSING JACOBI ROTATIONS FOR OPTIMIZATION OF THE SPREADAVERAGE WANNIER FUNCTION SPREAD WRITTEN TO FORT.24sprINDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO wfcWANNIER CENTERS WRITTEN TO SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27-------------------------------------------------------------------------------wannier_startup IBRAV SELECTED:GRID MAPPING DONEDYNAMICS IN THE PRESENCE OF AN EXTERNAL ELECTRIC FIELDPOLARIZATION CONTRIBUTION OUTPUT TO FORT.28 IN THE FOLLOWING FORMATEFX, EFY, EFZ, ELECTRIC ENTHALPY(ELECTRONIC), ELECTRIC ENTHALPY(IONIC)(" E0(x) = ",F10.7)(" E0(y) = ",F10.7)(" E0(z) = ",F10.7)(" E1(x) = ",F10.7)(" E1(y) = ",F10.7)(" E1(z) = ",F10.7)(' FIELD WILL BE TURNED ON ADIBATICALLY OVER ',i5,' STEPS')Integer overflow when calculating the amount of memory to allocateAttempting to allocate already allocated variable '%s'At line 145 of file wannier.f90Allocation would exceed memory limitAt line 146 of file wannier.f90At line 147 of file wannier.f90At line 148 of file wannier.f90At line 149 of file wannier.f90Attempt to DEALLOCATE unallocated '%s'At line 601 of file wannier.f90At line 602 of file wannier.f90Ђ?ЊBЂќCDТCьBu53 ` Т™xD§irё(nrё(icё(ncё(Sё(љё(nё(nxё(nprё( npcё($myrё((mycё(,Eё(0ёё(4жё(8nrlё(< ё(@ї9;_§ЌA 9; ?; ‚; ѕ; < =< y< µ< 9; с< = ?= f= ў= Ю= > V> }> Н> ? 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пяяЗ$иьяяя…А‰…юяя„1ц»З…аэяя1Ай«пяя1ЫйЙзяя1Ыйbзяя1Ыйідяя1Ййьяя1Йfђйёыяя‹…ЁэяяЭЂЭЭ€ЭPЩЙ‹…°эяяЭЭXй9чяяЗD$ЯЗD$¤З$ЋиьяяяЭШЩЙЭќHюяяЭ$иьяяяЭ…HюяяЩЙй&яяяЗD$MЗD$DЗ$VиьяяяЗD$MЗD$¤З$rиьяяяЗD$ћЗD$DЗ$1иьяяяЗD$ЯЗD$DЗ$иьяяя1Ай]вяяЗ$|иьяяяЗ$иьяяя1ТйSаяяЭШЩЙЭќHюяяЭ$иьяяяЭ…HюяяЩЙй~няя1Айыняя1Тйояя1АfђйVояя1Ай±ояя1Аfђйэояя1АйKпяя1Аfђй—пяяЗD$AЗD$¤З$ЄиьяяяЗD$ћЗD$¤З$ЋиьяяяЌvVSѓм‹D$‹T$‹L$‹0…цЋ}ЩоёЩАЩБЩВЌ^л ЌvЩКЩЛЩКЭDВшЭDБшѓАЩБ9ШШЙЮДЩНШБЩМЮЕШИЮБuЩЩВШЛЩГШН‰4$‹D$ Ы$ЬМЩМЮбЩКШЛЮбЮщЭЩЛ‹D$$ШсЩКЮсЮКЮбЭѓД[^ГЌґ&ЩоЩАЩБЩВЩГЩДЩКЩНЩМЩЙЩЛЩЙлInteger overflow when calculating the amount of memory to allocateAttempting to allocate already allocated variable '%s'Allocation would exceed memory limitAttempt to DEALLOCATE unallocated '%s'expoAt line 1909 of file wf.f90wf.f90wfgAt line 1713 of file wf.f90weighttmprAt line 3262 of file wf.f90tmpiidentyocoldupu0umulx2x3psitotAt line 2821 of file wf.f90xAt line 127 of file wf.f90nsAt line 140 of file wf.f90At line 162 of file wf.f90psitot_plAt line 163 of file wf.f90psitot_miAt line 164 of file wf.f90c_pAt line 166 of file wf.f90c_mAt line 167 of file wf.f90qvAt line 313 of file wf.f90At line 428 of file wf.f90xspAt line 454 of file wf.f90At line 479 of file wf.f90At line 506 of file wf.f90At line 514 of file wf.f90At line 519 of file wf.f90ewAt line 647 of file wf.f90mt0mtwrAt line 701 of file wf.f90At line 705 of file wf.f90At line 706 of file wf.f90At line 707 of file wf.f90At line 711 of file wf.f90u2At line 716 of file wf.f90At line 995 of file wf.f90gnxAt line 1050 of file wf.f90gnnAt line 1051 of file wf.f90bignAt line 1073 of file wf.f90indexplusAt line 1093 of file wf.f90indexminusAt line 1094 of file wf.f90tagAt line 1095 of file wf.f90tagpAt line 1096 of file wf.f90indexpluszAt line 1097 of file wf.f90indexminuszAt line 1098 of file wf.f90i_1At line 1099 of file wf.f90j_1At line 1100 of file wf.f90k_1At line 1101 of file wf.f90biggAt line 1278 of file wf.f90At line 1279 of file wf.f90At line 1280 of file wf.f90xdistAt line 1303 of file wf.f90ydistAt line 1304 of file wf.f90zdistAt line 1305 of file wf.f90bigrhoAt line 2050 of file wf.f90At line 2065 of file wf.f90At line 2079 of file wf.f90At line 2114 of file wf.f90At line 2181 of file wf.f90At line 2182 of file wf.f90rhotmp_gAt line 2192 of file wf.f90At line 2200 of file wf.f90At line 2356 of file wf.f90At line 2357 of file wf.f90:Nfailed to get a weight factor for th vectorWARNING: weight factor less than zeroG vectors do not satisfy the completeness conditionNOTE: If you are in a variable cell calculation, please take a look if your ibrav is consistent with the restarted cell use ibrav=0 and CELL_PARAMETERS card.ibrav not implementedsetwfcЂш P8иёшиSpreads before optimizationSpread of the -th wannier function is Something is wrong, WannierF spread negativecp-wfInitial spread : Tournus numero : Arret : Spreads after optimizationMLWF Generated at StepUVfailed to diagonalize W!р?TMLWF Not generated afterSteps.spr(I8,f16.8)(f20.14)Something wrong WF Spread negative(f10.7)Average spread = Cр?рї(3X,"MLWF step",I5," Convergence = ",ES10.3," Generated")(3X,"MLWF step",I5," Convergence = ",ES10.3," Not Generated")State Writtenwf_1I am proceessorand i have states.All allocations doneStep 3. do the translation of the 2-d array...Done, wfяяяяAugmentation Part DoneSoft Part Donewf_2(i5, 2i2, i3, f9.5)(i5)Out from DDYNUpdating Wafefunctions and BecWafefunctions and Bec Updated Convergence = Leaving DDYNwf_initWANNIER SETUP : check G vectors and weightsTranslations to be done("inw = ",I1,":",3I4,F11.6)ibrav selected:TranslationforG vectorsCharge density written to G-vectors written to G_PARA?Ђ?Ђ@щP@ИBЂ>-DTы!)@:Њ0вЋyE>UUUUUUХ?М;fћ ж?Н;fћ ж?-DTы!@»ЅЧЩЯ|Ы=Ш• па?‚vIhВ%<=Ќнµ чЖ°>хШ ЉтК`Ц"Daћnsth-nsphћnswhВnr1h-4nr2h-8nr3h-<€h-@=h-Dh-Hnplh-Lnnph-Pnnrh-TnglhжXnwlh pnpph.€ipphR isshvёhљРG hѕиLhвѓh„h-0`h-42h-8„h-<“h*@——0.-В —#—#—#4——0.-ж —#—#—#4——0.- —#—#—#4——0.-. —#—#—#4——0.-R —#—#—#4——0.-v —#—#—#4——0.-љ —#—#—#4——0.-ѕ —#—#—#4——0.-в —#—#—#4——0.- —#—#—#4——0.-* —#—#—#4т 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"џ“1џ“1џ““1џ““яяP0џ““ PV“ "џ“1џ“1џ““V“1џ““VЊ“ "џ“1џ“1џ““1џ““Њо0џ““ "џ“1џ“1џ““1џ““ощP““ "џ“1џ“1џ““1џ““щ‘шx““ "џ“1џ“1џ““1џ““‘шx““ "џ“1џ“1џ“P““S““‘шx““ "џ“1џ“1џ““S““D$‘шx“‘¤y“ "џ“1џ“1џ““‘°y“S““D“ "џ“1џ“1џ““S““’ “ "џ“1џ“1џ““’ r!0џ““ "џ“1џ“1џ““r!~!#‘¤y“‘дx“ "џ“1џ“1џ““V“1џ““~!–!“ "џ“1џ“1џ““V“1џ““–!»!0џ““ »!"“ "џ“1џ“1џ““V“1џ““":"0џ““ :"F"$‘шx“‘¤y“ "џ“1џ“1џ““‘°y“S““F"V"“ "џ“1џ“1џ““S““V"Й"0џ““ Й"Щ"“ "џ“1џ“1џ““S““Щ"д"“ "џ“1џ“1џ““д"#“ "џ“1џ“1џ““S““#,#“ "џ“1џ“1џ““pџ““,#c#“ "џ“1џ“1џ““c#ј#0џ““ "џ“1џ“1џ““1џ““ј#Ш#“ "џ“1џ“1џ““1џ““Ш#KD0џ““ WD~H0џ““ ЯЙъ0џ““ ъ ъP““ ъъP““ "џ““1џ““ъ#ъ&‘шx“‘Рx“ "џ“1џ“1џ“P“‘Ёy“1џ““#ъЏъ%‘шx“‘Рx“ "џ“1џ“1џ““‘Ёy“1џ““Џъяя“ "џ“1џ“1џ““1џ““яя0џ““ P%‘шx“‘Рx“ "џ“1џ“1џ““‘Ёy“1џ““P~“ "џ“1џ“1џ““1џ““~0џ““ "џ“1џ“1џ““1џ““#P““ "џ“1џ“1џ““1џ““#<#‘Рx“‘Ёy“ "џ“1џ“1џ“P“W“S““<б"‘Рx“‘Ёy“ "џ“1џ“1џ““W“S““бЂ“ "џ“1џ“1џ““W“S““Ђ“ "џ“1џ“1џ““S““„ “ "џ“1џ“1џ““„ r!0џ““ "џ“1џ“1џ““r!–!“ "џ“1џ“1џ““1џ““–!»!0џ““ »!"“ "џ“1џ“1џ““1џ““":"0џ““ :"V"“ "џ“1џ“1џ““W“S““V"Й"0џ““ Й"Щ"“ "џ“1џ“1џ““W“S““Щ"д"“ "џ“1џ“1џ““д"#“ 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