QuantumEspresso 6.3 2023-10-25T08:35:28.000 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 1.8537404961364095 0.04082913643552086 1.3649478558494532 0.07610468756243183 0.9754512639969937 0.03581548303191471 0.8530409878197173 0.01198134608246393 1.123752560571354 0.03306440142070518 1.3967267051153873 0.030519008154258977 0.8540951405866294 0.008587488393868997 0.9726744713426886 0.03244733638641519 1.0769327510946012 0.0202088798729971 0.5651801493234381 0.014938116038436788 0.4722347285335086 0.01900046084751254 0.5295703546362867 0.006684871204808201 0.4090112735618802 0.009050287169586488 0.31560305399623334 0.014063940573192638 0.35326973213101803 0.011184303746506028 0.46385292848440296 0.006967692678857778 0.42001560000671834 0.01110717061721978 0.3367632424637608 0.010207284108880214 0.4961202875691502 0.0036766791626445107 0.34709908178811816 0.004910809231224486 0.2617127076682411 0.013344031366520988 0.32452478595034273 0.0077904460579110955 0.36825927025564564 0.008484644221487331 0.23055092343659667 0.007070536851239444 0.21502145340696535 0.00521934174836948 0.3689277573761265 0.007867579187197344 0.279684726791937 0.008381800049105667 0.22299187676654436 0.006839137463380699 0.260041489867039 0.0045508546278886595 0.3121577742214476 0.0058878288688503 0.3284585755439414 0.006993403721953195 0.2452062180009839 0.004910809231224486 0.1964837913351703 0.008613199436964413 0.2665206727270839 0.008664621523155246 0.22252907799082683 0.007199092066716524 0.1939383980687241 0.008716043609346079 0.18033725627124894 0.007507624583861518 0.17897457098719188 0.011081459574124364 0.2682947347006676 0.006710582247903617 0.220189373069144 0.004422299412411579 0.15364919353820697 0.007070536851239444 0.13981665235287308 0.012238456513418093 0.14914976099650912 0.00822753379053317 0.19260142382776246 0.009693063246971893 0.17954021393529102 0.007301936239098189 0.14632154625601335 0.007610468756243182 0.14197637997288803 0.005682140524086971 0.14722143276435293 0.01005301785030772 0.17334385254929574 0.004165188981457418 0.2566990542646349 0.007044825808144028 0.20393999383284098 0.007533335626956935 0.15136091070271493 0.008124689618151505 0.7116 -94125.063865 -94125.063868 0.000004 -819843.549296 413248.482892 -17848.190111 330244.965244 87.675280 -0.369233 0.7114 -94125.104958 -94125.104967 0.000011 -819868.088644 413260.380355 -17848.953773 330258.335875 87.670013 -0.367475 0.7108 -94125.140641 -94125.140642 0.000002 -819737.935278 413196.544177 -17848.712405 330191.739980 87.674301 -0.370193 0.7086 -94125.170493 -94125.170493 0.000000 -819589.583623 413122.060228 -17848.556809 330117.684243 87.677143 -0.370968 0.7082 -94125.191972 -94125.191973 0.000001 -819338.709252 412997.452158 -17848.245619 329991.080041 87.678464 -0.368735 0.7054 -94125.202077 -94125.202078 0.000001 -819125.056837 412890.782541 -17848.126017 329883.965230 87.679921 -0.369173 0.7032 -94125.215926 -94125.215926 0.000000 -819065.348800 412860.566073 -17847.914889 329854.249902 87.679730 -0.370816 0.7058 -94125.232842 -94125.232843 0.000001 -818911.735845 412784.638099 -17847.952739 329776.587679 87.676324 -0.370381 0.7027 -94125.239764 -94125.239764 0.000001 -818720.134377 412688.084169 -17847.677334 329681.257616 87.675142 -0.370590 0.7026 -94125.245362 -94125.245362 0.000000 -818597.101389 412626.925347 -17847.779482 329619.480777 87.676814 -0.373760 0.7033 -94125.248432 -94125.248433 0.000000 -818591.856468 412624.221723 -17847.891867 329617.048207 87.677437 -0.373892 0.7059 -94125.251576 -94125.251577 0.000000 -818576.001932 412616.666908 -17848.117997 329608.969460 87.678834 -0.373678 0.7042 -94125.254284 -94125.254284 0.000000 -818509.023639 412582.627995 -17848.138077 329576.045898 87.680355 -0.374361 0.7042 -94125.256749 -94125.256749 0.000000 -818403.421116 412529.897742 -17848.200773 329523.233309 87.681382 -0.375613 0.7039 -94125.258543 -94125.258543 0.000000 -818314.368893 412485.242037 -17848.200321 329478.833815 87.681539 -0.375550 0.7049 -94125.260763 -94125.260763 0.000000 -818192.223986 412424.455396 -17848.251463 329417.523160 87.681436 -0.374668 0.7038 -94125.262754 -94125.262754 0.000000 -818105.384743 412380.841118 -17848.170902 329374.215220 87.680673 -0.373737 0.7043 -94125.265061 -94125.265061 0.000000 -818026.440373 412341.416493 -17848.170361 329334.693091 87.679583 -0.373144 0.7027 -94125.266822 -94125.266822 0.000000 -817897.223702 412276.596242 -17847.984438 329270.109249 87.678825 -0.372968 0.7035 -94125.268629 -94125.268629 0.000000 -817780.366378 412218.441683 -17848.018475 329211.439216 87.679138 -0.374053 0.7036 -94125.269911 -94125.269911 0.000000 -817713.096891 412184.761860 -17848.077367 329177.907397 87.679240 -0.374672 0.7036 -94125.271249 -94125.271249 0.000000 -817600.427140 412128.417400 -17848.079863 329121.582727 87.680048 -0.375495 0.7026 -94125.272163 -94125.272163 0.000000 -817506.913413 412081.341166 -17848.034465 329075.098496 87.681026 -0.376431 0.7034 -94125.273438 -94125.273438 0.000000 -817462.786356 412059.420795 -17848.055825 329052.911715 87.680836 -0.376214 0.7035 -94125.274645 -94125.274645 0.000000 -817404.153925 412030.159974 -17848.050052 329023.532345 87.680497 -0.375352 0.7037 -94125.275663 -94125.275663 0.000000 -817290.322164 411973.453117 -17848.015145 328966.370178 87.680575 -0.374651 0.7039 -94125.276573 -94125.276573 0.000000 -817205.001642 411930.825750 -17847.981036 328923.641416 87.680426 -0.374310 0.7036 -94125.277680 -94125.277680 0.000000 -817111.292819 411883.799026 -17847.961804 328876.938524 87.679962 -0.373786 0.7031 -94125.278796 -94125.278797 0.000000 -816988.453124 411822.452232 -17847.876419 328815.358466 87.679545 -0.373268 0.7031 -94125.279878 -94125.279878 0.000000 -816850.144442 411753.236194 -17847.846112 328746.234470 87.679123 -0.373447 0.7038 -94125.281136 -94125.281136 0.000000 -816684.271062 411670.528644 -17847.788237 328663.009441 87.678188 -0.373112 0.7039 -94125.282234 -94125.282234 0.000000 -816558.122675 411607.331831 -17847.741368 328600.009605 87.677782 -0.372955 0.7045 -94125.282928 -94125.282928 0.000000 -816540.003114 411598.350362 -17847.781799 328590.911124 87.678138 -0.373340 0.7048 -94125.283542 -94125.283542 0.000000 -816502.499172 411579.568387 -17847.810788 328572.216702 87.678406 -0.373117 0.7051 -94125.284352 -94125.284352 0.000000 -816417.338320 411537.097966 -17847.869087 328529.582620 87.678943 -0.373064 0.7055 -94125.285241 -94125.285241 0.000000 -816252.762261 411454.797974 -17847.855019 328447.289539 87.679337 -0.372491 0.7051 -94125.285830 -94125.285830 0.000000 -816102.951630 411379.755418 -17847.858716 328372.523584 87.679066 -0.372053 0.7053 -94125.286366 -94125.286366 0.000000 -816000.002916 411328.317266 -17847.871172 328321.024692 87.678793 -0.372011 0.7061 -94125.287094 -94125.287094 0.000000 -815814.215136 411235.637629 -17847.833739 328227.878239 87.678084 -0.371987 0.7060 -94125.287770 -94125.287770 0.000000 -815708.818550 411182.895449 -17847.821268 328175.211289 87.677479 -0.372306 0.7057 -94125.288324 -94125.288324 0.000000 -815673.692259 411165.309994 -17847.805614 328157.654944 87.677196 -0.372681 0.7060 -94125.288843 -94125.288843 0.000000 -815572.204343 411114.675719 -17847.729681 328106.725021 87.677144 -0.373061 0.7061 -94125.289159 -94125.289159 0.000000 -815458.913843 411058.011688 -17847.729862 328050.098181 87.677026 -0.373162 0.7063 -94125.289633 -94125.289634 0.000000 -815248.578122 410952.936203 -17847.687901 327944.794519 87.676729 -0.372795 0.7066 -94125.290158 -94125.290158 0.000000 -815057.972753 410857.479173 -17847.725792 327849.682401 87.676881 -0.372672 0.7069 -94125.290630 -94125.290630 0.000000 -814985.027399 410821.057514 -17847.762739 327813.194413 87.676919 -0.372307 0.7077 -94125.291130 -94125.291130 0.000000 -814884.550424 410770.894326 -17847.805927 327762.922543 87.676913 -0.372004 0.7075 -94125.291532 -94125.291532 0.000000 -814782.989744 410720.070559 -17847.805635 327712.184556 87.676858 -0.371919 0.7076 -94125.292169 -94125.292169 0.000000 -814548.682855 410602.990614 -17847.756435 327594.907345 87.676566 -0.371987 0.7077 -94125.292729 -94125.292729 0.000000 -814173.245816 410415.195808 -17847.751452 327407.259116 87.676086 -0.372266 0.7082 -94125.293210 -94125.293210 0.000000 -813918.533803 410288.141302 -17847.583260 327279.432621 87.675881 -0.372613 0.7078 -94125.293681 -94125.293681 0.000000 -813842.635818 410250.054603 -17847.569978 327241.607571 87.675818 -0.372753 7.106464 38.554863 11.715006 90.0 90.0 90.0 3230.0418000000027 0.7083 -94125.294211 -94125.294211 0.000000 -813731.628201 410194.633857 -17847.565802 327186.015859 87.675950 -0.373136 0.1341345118287861 0.005964961998136549