QuantumEspresso 6.3 2023-10-29T16:40:26.000 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 1.2563701208575107 0.04381161743458913 1.1504149122613005 0.062349279506384185 0.9934747052068804 0.022265763320630395 0.7890462015552265 0.006967692678857778 0.7513795234204418 0.015580892115822191 1.0054046292031535 0.00789329023029276 1.308717804599778 0.024014114251118695 0.930122695019775 0.01732924304631049 1.125243801070888 0.026199552914229065 1.2110929739664826 0.027099439422568632 1.043302706725797 0.01658362279654342 0.6500523025814068 0.021185899510622913 0.6219501324781169 0.015375203771058863 0.6302805104410317 0.01285552154770808 0.8320607766538578 0.022368607493012057 0.6455528700397088 0.008176111704342338 0.5097471404097208 0.017792041822027982 0.43112277062393817 0.008073267531960674 0.5629689996172321 0.006582027032426536 0.36923628989327145 0.012135612341036427 0.33434640441279173 0.006864848506476114 0.4476806823773862 0.007867579187197344 0.4916979881567386 0.01005301785030772 0.30318462018114734 0.0034709908178811814 0.3217994153822286 0.00964164116078106 0.4125336864659523 0.005245052791464896 0.41703311900765005 0.003573834990262846 0.30845538401570766 0.005090786532892399 0.3377916841875775 0.006299205558376959 0.3699047770137523 0.006196361385995294 0.44834916949786696 0.012546989030563085 0.3549666609753155 0.006299205558376959 0.28870930291842806 0.004113766895266585 0.2578817622470241 0.006762004334094449 0.3211823503479386 0.007533335626956935 0.35170135850219764 0.005656429480991555 0.2913318293141605 0.00575927365337322 0.26484945492588186 0.007327647282193605 0.31979395402078614 0.007867579187197344 0.3705218420480423 0.008587488393868997 0.27950474949026904 0.004139477938362002 0.23391907008209623 0.012058479211750179 0.23026810196254713 0.011544258349841855 0.23181076454827207 0.007353358325289021 0.3152173883498021 0.007533335626956935 0.230010991531593 0.006839137463380699 0.19594385943016654 0.004859387145033654 0.1966637686368382 0.01164710252222352 0.23541031058163034 0.006376338687663207 0.2760594697154833 0.009358819686731482 0.2457975719921785 0.005656429480991555 0.17334385254929574 0.008613199436964413 0.165450562319003 0.005527874265514474 0.18164851946911517 0.008793176738632327 0.1664532929997242 0.0068134264202852814 0.14457319532552507 0.008201822747437755 0.14202780205907886 0.009075998212681905 1.2328 -94123.618354 -94123.618356 0.000003 -807218.720177 407015.966675 -17844.094839 323849.798091 87.609194 -0.312289 1.2318 -94123.630759 -94123.630763 0.000006 -807218.817520 407015.608872 -17844.354175 323850.500863 87.607369 -0.311595 1.2327 -94123.639220 -94123.639221 0.000001 -807218.208106 407015.122579 -17844.799014 323850.812799 87.608868 -0.311935 1.2338 -94123.651138 -94123.651138 0.000000 -807203.259455 407007.650787 -17844.654676 323843.178294 87.610618 -0.312650 1.2329 -94123.668856 -94123.668856 0.000001 -807152.449914 406981.823920 -17844.726032 323818.248011 87.611074 -0.313067 1.2355 -94123.688391 -94123.688391 0.000000 -807060.660624 406935.729853 -17844.796217 323772.602528 87.610504 -0.313546 1.2333 -94123.699418 -94123.699419 0.000001 -806949.846970 406879.443159 -17845.141300 323718.408275 87.610520 -0.313943 1.2301 -94123.715295 -94123.715296 0.000001 -806844.843339 406826.270580 -17844.859514 323666.280124 87.608586 -0.313711 1.2356 -94123.735786 -94123.735786 0.000001 -806681.251551 406745.386658 -17844.524290 323583.218944 87.605084 -0.313367 1.2298 -94123.749713 -94123.749714 0.000001 -806520.377207 406663.801577 -17843.956167 323503.347415 87.603931 -0.313417 1.2264 -94123.760502 -94123.760502 0.000001 -806390.326154 406598.745754 -17843.524966 323437.908714 87.603375 -0.313363 1.2273 -94123.771116 -94123.771117 0.000001 -806365.614517 406586.685859 -17843.730802 323425.450403 87.604027 -0.313215 1.2283 -94123.779074 -94123.779074 0.000000 -806365.420007 406586.214644 -17844.008647 323425.994824 87.604647 -0.313269 1.2242 -94123.786718 -94123.786719 0.000000 -806314.742925 406560.031611 -17844.052076 323401.532076 87.605960 -0.313280 1.2279 -94123.792101 -94123.792101 0.000001 -806263.176863 406534.586660 -17844.557146 323375.905734 87.607523 -0.313197 1.2238 -94123.796877 -94123.796877 0.000000 -806234.369315 406519.627707 -17844.499519 323361.993117 87.607357 -0.313061 1.2239 -94123.801026 -94123.801026 0.000000 -806211.054414 406508.447125 -17844.449363 323349.803801 87.607991 -0.313248 1.2244 -94123.804416 -94123.804416 0.000000 -806165.466816 406485.329064 -17844.420439 323327.301119 87.608234 -0.313307 1.2297 -94123.807674 -94123.807674 0.000000 -806089.821954 406448.612500 -17844.555419 323288.502950 87.608104 -0.313308 1.2273 -94123.810286 -94123.810286 0.000000 -806048.657761 406427.428282 -17844.555881 323268.519771 87.607879 -0.313250 1.2263 -94123.812747 -94123.812747 0.000000 -805998.898586 406402.407827 -17844.418252 323243.639821 87.607983 -0.313245 1.2254 -94123.815383 -94123.815383 0.000000 -805919.688349 406362.737425 -17844.338454 323204.017201 87.607035 -0.313201 1.2251 -94123.817058 -94123.817058 0.000000 -805849.331480 406327.556870 -17844.208814 323168.709346 87.606542 -0.313305 1.2264 -94123.819036 -94123.819036 0.000000 -805826.449917 406316.436572 -17844.268472 323157.005141 87.607386 -0.313487 1.2264 -94123.821189 -94123.821189 0.000000 -805805.654224 406305.993525 -17844.472794 323146.854093 87.607752 -0.313616 1.2265 -94123.822984 -94123.822984 0.000000 -805767.066152 406286.589403 -17844.672267 323127.866447 87.608482 -0.313757 1.2266 -94123.824819 -94123.824819 0.000000 -805710.815282 406258.348866 -17844.826886 323100.006512 87.609776 -0.313991 1.2255 -94123.826715 -94123.826715 0.000000 -805681.574891 406243.567609 -17844.917781 323085.635329 87.610001 -0.313988 1.2260 -94123.829032 -94123.829032 0.000000 -805643.156992 406224.515073 -17844.888048 323066.237319 87.609741 -0.313846 1.2264 -94123.831478 -94123.831479 0.000000 -805592.831945 406199.605486 -17844.702360 323040.633018 87.610147 -0.313894 1.2277 -94123.833314 -94123.833314 0.000000 -805537.806757 406172.456893 -17844.550613 323012.602977 87.610020 -0.313824 1.2281 -94123.835028 -94123.835028 0.000000 -805495.158287 406151.363648 -17844.438882 322990.934774 87.609633 -0.313783 1.2277 -94123.836670 -94123.836670 0.000000 -805470.230152 406138.843604 -17844.326838 322978.412614 87.610050 -0.313891 1.2269 -94123.838414 -94123.838414 0.000000 -805446.338930 406126.778145 -17844.279585 322966.537941 87.609856 -0.313875 1.2263 -94123.839628 -94123.839628 0.000000 -805405.320071 406106.283385 -17844.272225 322946.005122 87.609415 -0.313727 1.2262 -94123.841037 -94123.841037 0.000000 -805345.374780 406076.289120 -17844.238518 322916.018136 87.609497 -0.313701 1.2261 -94123.842798 -94123.842798 0.000000 -805304.447231 406055.683875 -17844.283628 322895.738418 87.609837 -0.313865 1.2267 -94123.844591 -94123.844591 0.000000 -805281.225382 406044.188108 -17844.470152 322884.196735 87.609965 -0.313946 1.2279 -94123.845988 -94123.845988 0.000000 -805247.748515 406027.491809 -17844.595014 322867.538826 87.610740 -0.314288 1.2283 -94123.847335 -94123.847335 0.000000 -805203.338668 406005.323522 -17844.635163 322845.335669 87.611124 -0.314646 1.2290 -94123.849035 -94123.849035 0.000000 -805172.769281 405990.099620 -17844.658841 322830.012821 87.610443 -0.314740 1.2299 -94123.850677 -94123.850677 0.000000 -805130.600019 405969.232793 -17844.559301 322808.609655 87.609849 -0.314812 1.2297 -94123.851704 -94123.851704 0.000000 -805085.556886 405946.563763 -17844.437594 322786.113196 87.609230 -0.314968 1.2303 -94123.852659 -94123.852659 0.000000 -805048.331251 405928.126463 -17844.436504 322767.323377 87.608520 -0.314986 1.2312 -94123.853534 -94123.853534 0.000000 -805011.249205 405909.915322 -17844.319456 322748.334988 87.608064 -0.315026 1.2306 -94123.854423 -94123.854423 0.000000 -804998.251401 405903.254884 -17844.389806 322742.067212 87.608093 -0.315105 1.2309 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0.000000 -804799.890837 405804.899604 -17844.108230 322641.771179 87.608025 -0.315197 1.2352 -94123.862604 -94123.862604 0.000000 -804764.262862 405786.998296 -17844.063596 322623.998969 87.607749 -0.315107 1.2350 -94123.863123 -94123.863123 0.000000 -804732.430016 405771.062126 -17844.040246 322608.077768 87.607818 -0.315085 7.106464 38.554863 11.715006 90.0 90.0 90.0 3230.0418000000027 1.2347 -94123.863649 -94123.863649 0.000000 -804709.788536 405759.726298 -17844.077569 322596.808421 87.607711 -0.315046 0.1479927640572154 0.012624122159849335