QuantumEspresso 6.3 2024-05-16T08:38:59.000 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 C C C C O O O C C C C C C C H 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 C C C C O O O C C C C C C C H 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 6.918096076726721 0.059238243291838834 5.86376333251299 0.06661731266022326 8.280884204956159 0.12382438354752422 3.3311741655283087 0.05440456718990059 2.0178283731713553 0.05846691199897634 2.169060728658593 0.05461025553466392 1.6299001549477166 0.0539417684141831 1.026384840369013 0.026456663345183228 1.5451822679483203 0.0245026240699316 1.122029920683961 0.028127881146385276 0.7936999003554969 0.0184605289425088 0.801181813896263 0.0044994325416978275 0.6827053273125853 0.020723100734905422 0.544045671899006 0.015606603158917608 0.6900843966809697 0.010901482272456452 0.8260701036126257 0.014449606219623882 0.4359821577689718 0.004756542972651989 0.4769141383768743 0.00989875159173522 0.6347542319396342 0.009564508031494811 0.6089403446718363 0.014501028305814715 0.499257034826791 0.005450741136228226 0.48737853291670874 0.013678274926761397 0.5368465798322893 0.006247783472186127 0.5085901434704271 0.012032768168654761 0.42078693129958084 0.003908078550503256 0.45058603024716815 0.014860982909150538 0.46177033399367423 0.011801368780796016 0.43474802770039184 0.01144141417746019 0.4926750077943644 0.014038229530097224 0.44253847375830296 0.008278955876724003 0.4829048114181063 0.009950173677926053 0.4803851291947555 0.017894885994409648 0.48740424395980414 0.018383395813222556 0.5901198611259917 0.013292609280330154 0.5578525020412444 0.007507624583861518 0.38736257527553986 0.019591814838707113 0.29032909863343925 0.008381800049105667 0.3072212539471277 0.011364281048173943 0.35090431616623974 0.006299205558376959 0.3701104653585156 0.0092302644712544 0.39708134956560714 0.004782254015747406 0.37874937583857543 0.017560642434169237 0.28184445441195194 0.017303532003215074 0.2369786842104507 0.006684871204808201 0.26896322182114846 0.008047556488865258 0.2899177219439126 0.005862117825754885 0.2525338652831775 0.003728101248835343 0.2362844860468745 0.008587488393868997 0.24669745850051802 0.007713312928624847 0.26289541565063024 0.01005301785030772 0.2560048561010587 0.0023139938785874544 0.25726469721273404 0.01031012828126188 0.25009131618911296 0.0049879423605107345 0.25482214811866954 0.006839137463380699 0.2140187227262441 0.006247783472186127 0.17763759674623025 0.004242322110743666 0.17889743785790563 0.006042095127422797 0.1786660384700469 0.009178842385063569 0.17437229427311238 0.004807965058842821 0.20787378342643964 0.007533335626956935 0.25083693643888005 0.009795907419353557 0.24147811675214853 0.001799773016679131 0.2009318017906773 0.0026996595250186966 0.19658663550755195 0.010001595764116886 0.19959482754971564 0.008947442997204824 0.1990806066878073 0.007944712316483592 0.20039186988567353 0.008896020911013991 0.20183168829901682 0.009718774290067308 0.20316866253997848 0.0044480104555069955 0.17637775563455485 0.0020568834476332926 0.14822416344507416 0.0065048939031402886 0.15082097879771117 0.003136747257640771 0.16107968499278222 0.004910809231224486 0.16743031263735003 0.006324916601472375 0.1718526120497616 0.008253244833628586 0.16730175742187295 0.004756542972651989 0.16935864086950625 0.005527874265514474 0.19208720296585413 0.009847329505544388 0.21191041719241996 0.006093517213613629 0.2006489803166277 0.0023139938785874544 0.1726496543857195 0.003368146645499517 0.143519042558613 0.008381800049105667 0.1362428173626102 0.008047556488865258 0.14184782475741095 0.0034195687316903494 0.14734998797983 0.003316724559308684 0.1587914021572902 0.010618660798406874 0.16822735497330793 0.008201822747437755 0.15640027514941648 0.0028025036974003614 1.7776 -94123.137476 -94123.137483 0.000010 -867733.974505 437442.105291 -17852.187323 353947.762617 87.615051 -0.325215 1.7613 -94123.604540 -94123.604545 0.000006 -867488.394495 437313.206620 -17853.050437 353831.475947 87.613889 -0.325067 1.7818 -94123.566429 -94123.566441 0.000013 -867200.422497 437172.929709 -17851.998552 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