QuantumEspresso 6.3 2023-10-31T07:47:43.000 PWSCF Li C C C O H H H O O H C C C O H H H O O H C C C O H H H O O H C C C O H H H O O H O C O C C C C C C C H H H H C O O H H C C C C O O O C C C C C C C H H H H H H O C O C C C C C C C H H H H C O O H H C C C C O O O C C C C C C C H H H H H H V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V.pbe-rutgers.UPF O.pbe-rutgers.UPF C.pbe-rutgers.UPF H.pbe-rutgers.UPF Li.pbe-rutgers.UPF calculation "relax" forc_conv_thr 1.00000e-03 nstep 500 pseudo_dir "~/pseudopotentials" verbosity "low" a 7.1064256e+00 b 38.55465098e+00 c 11.714943242e+00 constrained_magnetization "none" degauss 2.00000e-02 ecutrho 320.D0 ecutwfc 40 ibrav 8 nat 203 nosym FALSE nspin 1 ntyp 5 occupations "smearing" smearing "gaussian" vdw_corr "DFT-D3" lda_plus_u TRUE Hubbard_U(1) 3.0 conv_thr 1.00000e-06 diago_david_ndim 4 diagonalization "david" electron_maxstep 500 mixing_beta 4.00000e-01 mixing_mode "plain" mixing_ndim 8 ion_dynamics "bfgs" gamma V O C H Li 50.94150 15.99940 12.011 1.0079 6.993 V.pbe-rutgers.UPF O.pbe-rutgers.UPF C.pbe-rutgers.UPF H.pbe-rutgers.UPF Li.pbe-rutgers.UPF V O C H Li Li C C C O H H H O O H C C C O H H H O O H C C C O H H H O O H C C C O H H H O O H O C O C C C C C C C H H H H C O O H H C C C C O O O C C C C C C C H H H H H H O C O C C C C C C C H H H H C O O H H C C C C O O O C C C C C C C H H H H H H V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O 7.106464 38.554863 11.715006 90.0 90.0 90.0 3230.0418000000027 bravais-lattice index 8 lattice parameter (alat) 7.106464056 unit-cell volume 3209.727630149889 number of atoms/cell 203 number of atomic types 5 number of electrons 1079.00 number of Kohn-Sham states 648 kinetic-energy cutoff 544.22792264 charge density cutoff 4353.82338112 convergence threshold 5.291799999999999E-7 mixing beta 0.4000 number of iterations used 8 plain mixing Exchange-correlation SLA PW PBX PBC ( 1 4 3 4 0 0) nstep 500 7.106464 0.000000 0.000000 0.000000 38.554863 0.000000 0.000000 0.000000 11.715006 V O C H Li 13.00 6.00 4.00 1.00 3.00 50.94150 15.99940 12.01100 1.00790 6.99300 V O C H Li 1.00 1.00 1.00 1.00 1.00 1 V V.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft + core correction 13.0 853 6 1 2 3 4 5 6 0 0 1 1 2 2 8 1.100 1.100 1.100 1.100 1.100 2 O O.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft + core correction 6.0 737 5 1 2 3 4 5 0 0 1 1 2 8 0.900 0.900 0.900 0.900 0.900 3 C C.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft + core correction 4.0 721 4 1 2 3 4 0 0 1 1 8 1.100 1.100 1.100 4 H H.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft 1.0 615 2 1 2 0 0 8 0.700 5 Li Li.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft 3.0 751 5 1 2 3 4 5 0 0 0 1 1 10 1.150 1.150 1.150 V 2 3.0000 0.0000 0.0000 0.0000 0.0000000 0.0000000 0.0000000 2.0000000 gamma 0.6366568491286949 0.08422937718058333 0.5238882141121997 0.05232197269917188 0.46590981193203623 0.01031012828126188 0.6833481033899707 0.0050393644467015665 0.299147986415167 0.008690332566250661 0.39330182623058096 0.01156996939293727 0.6078090587756381 0.008356089006010252 0.3868997764998224 0.0036509681195490947 0.3321095436634905 0.011055748531028947 0.42950297490892697 0.007481913540766103 0.4295286859520223 0.00321388038692702 0.29210316060702296 0.003085325171449939 0.2246888056108418 0.008664621523155246 0.2469288578883768 0.006273494515281542 0.3142403687121763 0.004782254015747406 0.23350769339256955 0.004679409843365741 0.22700279948942925 0.0077904460579110955 0.2690660659935301 0.007173381023621108 0.23065376760897835 0.006530604946235704 0.1977950545330365 0.008844598824823158 0.20661394231476424 0.007919001273388177 0.227851263911578 0.0038309454212170076 0.22728562096347885 0.004576565670984076 0.19596957047326197 0.006762004334094449 0.19136729375918246 0.006247783472186127 0.20262873063497477 0.0029567699559728583 0.23163078724660416 0.00534789696384656 0.23340484922018787 0.003933789593598672 0.17169834579118912 0.004910809231224486 0.1718526120497616 0.008998865083395655 0.21263032639909163 0.004859387145033654 0.1864821955710534 0.004705120886461157 0.1580200708644277 0.00555358530860989 0.1685101764473575 0.008304666919819419 0.2561077002734403 0.0049365202743199025 0.2602728892548978 0.00930739760054065 0.199183450860189 0.006864848506476114 0.21332452456266787 0.006684871204808201 0.28094456790361233 0.007816157101006513 0.31339190429002756 0.008304666919819419 0.1836025587443668 0.0026996595250186966 0.19326991094824328 0.002134016576919541 0.23703010629664156 0.004319455240029914 0.26214979540086314 0.006350627644567791 0.20340006192783722 0.010824349143170202 0.20134317848020392 0.010284417238166465 0.219880840551999 0.007301936239098189 0.23664444065021034 0.009101709255777319 0.289017835435573 0.004268033153839082 0.3216194380805607 0.00622207242909071 0.25006560514601756 0.006890559549571531 0.21985512950890357 0.008253244833628586 0.22859688416134505 0.007533335626956935 0.23880416827022527 0.005193630705274064 0.21263032639909163 0.014886693952245955 0.18144283112435183 0.004190900024552834 0.1877677477258242 0.0044480104555069955 0.19386126493943784 0.007044825808144028 0.1806200777452985 0.007044825808144028 0.1712098359723762 0.00521934174836948 0.17720050901360815 0.005013653403606151 0.16755886785282711 0.004370877326220747 0.15778867147656897 0.008330377962914836 0.1538805929260657 0.008150400661246922 0.16609333839638837 0.011132881660315197 1.3777 -94123.834939 -94123.834946 0.000010 -851798.052891 429344.309677 -17847.737717 346104.264100 87.608965 -0.338774 1.3760 -94123.840138 -94123.840142 0.000006 -851788.188332 429338.576383 -17847.636288 346100.026963 87.608442 -0.339289 1.3794 -94123.845379 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-851568.490418 429229.315535 -17847.742438 345989.674362 87.608831 -0.340130 1.3814 -94123.863040 -94123.863040 0.000000 -851541.391527 429216.141691 -17847.780570 345975.786207 87.608890 -0.340179 1.3812 -94123.864012 -94123.864012 0.000000 -851526.181465 429208.537049 -17847.825552 345968.225052 87.608692 -0.340204 1.3811 -94123.864804 -94123.864804 0.000000 -851500.979807 429195.977103 -17847.782724 345955.539436 87.608791 -0.340246 1.3812 -94123.865687 -94123.865687 0.000000 -851451.465449 429171.151520 -17847.765801 345930.832417 87.608747 -0.340174 1.3815 -94123.866677 -94123.866677 0.000000 -851407.893345 429149.528297 -17847.729024 345908.845689 87.608529 -0.340154 1.3811 -94123.867640 -94123.867640 0.000000 -851360.751107 429125.918696 -17847.690669 345885.273583 87.608418 -0.340228 1.3819 -94123.868301 -94123.868301 0.000000 -851309.974109 429100.709805 -17847.703609 345859.717301 87.608528 -0.340292 1.3817 -94123.868859 -94123.868859 0.000000 -851271.286705 429081.234329 -17847.759695 345840.560742 87.608321 -0.340160 1.3812 -94123.869587 -94123.869587 0.000000 -851234.660750 429062.905662 -17847.790413 345822.293268 87.608362 -0.340169 1.3816 -94123.870544 -94123.870544 0.000000 -851159.006195 429025.094623 -17847.807394 345784.465087 87.608689 -0.340211 1.3813 -94123.871104 -94123.871104 0.000000 -851084.788037 428987.996231 -17847.794017 345747.331123 87.608456 -0.340123 1.3808 -94123.871612 -94123.871612 0.000000 -851010.246855 428950.557866 -17847.805614 345710.239165 87.608336 -0.340134 1.3815 -94123.872279 -94123.872279 0.000000 -850952.732470 428921.867615 -17847.751797 345681.360338 87.608389 -0.340242 1.3814 -94123.873061 -94123.873061 0.000000 -850892.107118 428891.539345 -17847.735971 345651.046669 87.608168 -0.340318 1.3811 -94123.873715 -94123.873715 0.000000 -850806.064569 428848.451077 -17847.745368 345608.101246 87.607790 -0.340392 1.3809 -94123.874286 -94123.874286 0.000000 -850710.097764 428800.400596 -17847.742026 345560.180692 87.607691 -0.340442 1.3807 -94123.874988 -94123.874989 0.000000 -850602.270302 428746.383771 -17847.781456 345506.408137 87.607652 -0.340450 1.3804 -94123.875731 -94123.875731 0.000000 -850523.152416 428706.716941 -17847.805439 345466.979908 87.607410 -0.340362 1.3804 -94123.876270 -94123.876270 0.000000 -850448.221275 428669.226398 -17847.793009 345429.525477 87.607633 -0.340283 1.3798 -94123.876674 -94123.876674 0.000000 -850370.362169 428630.124360 -17847.786420 345390.760816 87.607507 -0.340210 1.3793 -94123.877152 -94123.877152 0.000000 -850296.803620 428593.161049 -17847.806219 345354.184563 87.607381 -0.340217 1.3791 -94123.877731 -94123.877731 0.000000 -850199.228281 428544.301187 -17847.811391 345305.473111 87.607458 -0.340227 1.3781 -94123.878220 -94123.878220 0.000000 -850118.406071 428503.769354 -17847.776046 345265.146329 87.607566 -0.340241 1.3768 -94123.878915 -94123.878915 0.000000 -849961.814340 428425.072736 -17847.806481 345187.280195 87.607384 -0.340281 1.3762 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342869.480148 87.602083 -0.338381 1.3614 -94123.905530 -94123.905530 0.000000 -845227.241037 426053.359682 -17847.571338 342824.131636 87.601989 -0.338368 1.3621 -94123.906228 -94123.906228 0.000000 -845258.149199 426068.983271 -17847.557907 342839.402149 87.601989 -0.338431 1.3614 -94123.906936 -94123.906937 0.000000 -845090.574145 425984.950313 -17847.485335 342755.786442 87.601909 -0.338316 1.3623 -94123.907477 -94123.907477 0.000000 -845319.041046 426099.518867 -17847.585445 342869.784571 87.602242 -0.338614 1.3619 -94123.908047 -94123.908047 0.000000 -845154.301283 426017.040694 -17847.593231 342787.530026 87.602035 -0.338499 7.106464 38.554863 11.715006 90.0 90.0 90.0 3230.0418000000027 1.3619 -94123.908754 -94123.908754 0.000000 -845114.974169 425997.435573 -17847.601998 342767.815756 87.602220 -0.338550 0.15598889845988984 0.0044994325416978275