QuantumEspresso 6.3 2023-12-07T16:40:09.000 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 C C C C C C C O O O 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 C C C C C C C O O O 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 C C C C C C C O O O 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 C C C C C C C O O O 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 3230.0418000000022 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 1.337077085134022 0.06407191939377706 0.7420207037337103 0.0609351721361363 0.5032422465065804 0.016017979848444264 0.5108270042197283 0.012932654676994327 0.32743013382012476 0.010952904358647283 0.3945873783853518 0.006993403721953195 0.40574597108876237 0.010592949755311457 0.48467887339169 0.011132881660315197 0.314651745401703 0.010027306807212302 0.4046661072787549 0.009024576126491072 0.35697212233675796 0.011184303746506028 0.36180579843869615 0.005682140524086971 0.3397714345059245 0.010901482272456452 0.46040764870961715 0.009924462634830638 0.45950776220127754 0.0076876018855294315 0.41034824780284185 0.006890559549571531 0.368773491117554 0.009795907419353557 0.5393405510125447 0.013395453452711818 0.30177051281089945 0.003573834990262846 0.4363164013292122 0.007276225196002773 0.45500832965957977 0.007661890842434015 0.3016933796816132 0.00876746569553691 0.23736434985688198 0.00534789696384656 0.284132737247444 0.009975884721021469 0.2574703855574974 0.00401092272288492 0.2423780032604881 0.007070536851239444 0.23898414557189318 0.00822753379053317 0.1998776490237652 0.0075847577131477675 0.24685172475909054 0.006196361385995294 0.24019256459737776 0.006839137463380699 0.21918664238842275 0.011672813565318935 0.2470831241469493 0.005964961998136549 0.21214181658027872 0.003239591430022436 0.18769061459653796 0.007147669980525692 0.16444783163828175 0.0075847577131477675 0.2167698043374536 0.006119228256709046 0.17444942740239863 0.010181573065784799 0.17532360286764279 0.008870309867918574 0.1887190563203546 0.008638910480059828 0.19306422260347994 0.0044480104555069955 0.15637456410632106 0.002082594490728709 0.11983917186773473 0.00642776077385404 0.1241072050215738 0.007764735014815681 0.1783832169959973 0.005810695739564052 0.16313656844041552 0.0065563159893311206 0.12626693264158875 0.004062344809075752 0.6301 -94122.993835 -94122.993838 0.000006 -803029.561527 404791.984876 -17850.000739 321891.414245 87.733280 -0.439707 0.6274 -94123.012416 -94123.012420 0.000005 -802993.361842 404773.409669 -17849.544124 321873.306251 87.737767 -0.436296 0.6301 -94123.018060 -94123.018060 0.000000 -803040.382140 404797.472044 -17850.013229 321896.725458 87.740941 -0.437223 0.6304 -94123.021415 -94123.021415 0.000000 -803059.249607 404806.679012 -17850.297725 321906.664090 87.743268 -0.437172 0.6309 -94123.026953 -94123.026953 0.000000 -803087.216972 404820.594627 -17850.385007 321920.790666 87.746603 -0.435405 0.6320 -94123.029554 -94123.029554 0.000000 -803107.202378 404830.731086 -17850.598764 321930.847833 87.747388 -0.434484 0.6313 -94123.031963 -94123.031963 0.000000 -803100.904653 404827.529435 -17850.581019 321927.728693 87.748711 -0.434427 0.6328 -94123.034442 -94123.034442 0.000000 -803065.193402 404810.079292 -17850.448745 321909.331019 87.748395 -0.433824 0.6317 -94123.037207 -94123.037207 0.000000 -803000.175836 404777.288620 -17850.249184 321876.905162 87.744911 -0.434418 0.6323 -94123.038709 -94123.038709 0.000000 -802948.189276 404751.375675 -17850.234212 321850.818598 87.742084 -0.435384 0.6314 -94123.040712 -94123.040712 0.000000 -802886.270759 404720.444362 -17849.948386 321819.545461 87.739466 -0.435498 0.6314 -94123.043032 -94123.043032 0.000000 -802826.234148 404690.529402 -17849.845733 321789.319074 87.737682 -0.435305 0.6320 -94123.045785 -94123.045785 0.000000 -802779.935129 404667.685990 -17849.821781 321765.835316 87.736680 -0.434749 0.6326 -94123.048468 -94123.048468 0.000000 -802721.593184 404638.527256 -17849.903533 321736.727518 87.736712 -0.433792 0.6333 -94123.051091 -94123.051091 0.000000 -802666.109103 404610.806724 -17849.966571 321709.021350 87.737379 -0.433547 0.6344 -94123.053757 -94123.053757 0.000000 -802629.164944 404592.468537 -17850.090201 321690.534389 87.737498 -0.432985 0.6350 -94123.056337 -94123.056337 0.000000 -802594.201631 404574.828174 -17850.136547 321673.252872 87.738655 -0.432893 0.6355 -94123.058011 -94123.058011 0.000000 -802540.591539 404548.260022 -17850.089269 321646.159189 87.740229 -0.433183 0.6364 -94123.060640 -94123.060640 0.000000 -802496.256846 404526.017657 -17850.075234 321624.049026 87.739955 -0.432948 0.6375 -94123.062684 -94123.062684 0.000000 -802428.979223 404492.444911 -17850.105613 321590.371643 87.738557 -0.432592 0.6386 -94123.064013 -94123.064013 0.000000 -802366.446618 404461.342181 -17850.043699 321558.877515 87.737736 -0.432236 0.6388 -94123.065603 -94123.065603 0.000000 -802330.400009 404443.151018 -17849.968254 321540.944979 87.737819 -0.432737 0.6387 -94123.067607 -94123.067607 0.000000 -802277.677309 404416.724928 -17849.946567 321514.625259 87.736833 -0.433097 0.6392 -94123.068502 -94123.068502 0.000000 -802217.445720 404386.386050 -17849.927731 321484.712105 87.735677 -0.432453 0.6403 -94123.069404 -94123.069404 0.000000 -802147.476525 404351.536573 -17849.948618 321449.611347 87.735478 -0.432707 0.6401 -94123.070494 -94123.070494 0.000000 -802118.140115 404336.943510 -17849.969142 321434.885874 87.736139 -0.432631 0.6403 -94123.071918 -94123.071919 0.000000 -802087.817805 404321.641795 -17850.118968 321420.011038 87.737340 -0.432236 0.6405 -94123.072468 -94123.072468 0.000000 -802057.819720 404306.758608 -17850.136578 321404.912440 87.737657 -0.432301 0.6401 -94123.073057 -94123.073057 0.000000 -802004.930808 404280.200264 -17850.096816 321378.540877 87.737692 -0.432387 0.6396 -94123.073849 -94123.073849 0.000000 -801952.679250 404254.190563 -17850.043172 321352.245245 87.737453 -0.433182 0.6391 -94123.074891 -94123.074891 0.000000 -801856.299565 404206.063065 -17850.009554 321303.959686 87.735824 -0.433427 0.6386 -94123.075420 -94123.075420 0.000000 -801773.707984 404164.816478 -17849.886436 321262.491653 87.734793 -0.433610 0.6379 -94123.075906 -94123.075906 0.000000 -801723.014880 404139.393868 -17849.865308 321237.199583 87.734514 -0.433727 0.6380 -94123.076433 -94123.076433 0.000000 -801702.655314 404129.237428 -17849.892111 321227.022447 87.734560 -0.433641 0.6381 -94123.077108 -94123.077108 0.000000 -801668.702713 404112.337391 -17849.909448 321209.985576 87.735034 -0.433467 0.6374 -94123.077473 -94123.077473 0.000000 -801613.899301 404084.657343 -17849.905466 321182.856932 87.735315 -0.433368 0.6379 -94123.077922 -94123.077923 0.000000 -801558.781801 404057.200160 -17849.845694 321155.135913 87.735444 -0.433611 0.6382 -94123.078480 -94123.078480 0.000000 -801514.677552 404035.145708 -17849.877247 321133.116356 87.735647 -0.433630 0.6386 -94123.079109 -94123.079109 0.000000 -801459.471227 404007.561741 -17849.902098 321105.516315 87.736225 -0.433312 0.6391 -94123.079495 -94123.079495 0.000000 -801416.067574 403985.815073 -17849.979023 321083.934393 87.736665 -0.433104 0.6393 -94123.079842 -94123.079842 0.000000 -801392.010637 403973.746630 -17849.969994 321071.935838 87.736849 -0.433051 0.6390 -94123.080156 -94123.080156 0.000000 -801385.528222 403970.522026 -17849.948440 321068.656132 87.736859 -0.433067 0.6387 -94123.080457 -94123.080457 0.000000 -801359.462245 403957.464434 -17849.920359 321055.619510 87.736441 -0.432981 0.6388 -94123.080786 -94123.080786 0.000000 -801303.669642 403929.855962 -17849.865278 321027.380150 87.735913 -0.433144 0.6380 -94123.081150 -94123.081150 0.000000 -801240.353010 403898.098542 -17849.796736 320995.751791 87.735477 -0.433106 0.6379 -94123.081549 -94123.081549 0.000000 -801191.325786 403873.661697 -17849.765022 320971.128906 87.735097 -0.432857 7.106464 38.554863 11.715006 90.0 90.0 90.0 3230.0418000000022 0.6380 -94123.081902 -94123.081902 0.000000 -801161.774212 403858.905089 -17849.767365 320956.335594 87.734807 -0.432529 0.11220299206839611 0.008793176738632327