&CONTROL calculation = "relax" forc_conv_thr = 1.00000e-03 nstep = 500 pseudo_dir = "~/pseudopotentials" verbosity = "low" / &SYSTEM 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 / &ELECTRONS 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 / &IONS ion_dynamics = "bfgs" / K_POINTS gamma ATOMIC_SPECIES V 50.94150 V.pbe-rutgers.UPF O 15.99940 O.pbe-rutgers.UPF C 12.011 C.pbe-rutgers.UPF H 1.0079 H.pbe-rutgers.UPF Li 6.993 Li.pbe-rutgers.UPF ATOMIC_POSITIONS {angstrom} Li 4.0711000070 8.4562631390 11.6634064250 1 0 1 C 5.4241609690 25.8829211800 9.7409010030 C 5.9345351400 27.3261592400 9.7522328480 C 3.6575313490 27.3051928080 9.9894419060 O 4.7632815040 28.0751888020 10.1797298120 H 6.7518496860 27.5009467960 10.4687256760 H 6.2188787630 27.6921288740 8.7504459120 H 5.6605938930 25.3409017700 10.6696533750 O 2.5216898200 27.7175777160 10.1053383010 O 3.9830464450 26.0360154510 9.6601017240 H 5.7531405370 25.3014166430 8.8679233080 C 5.6332057810 25.0985571950 4.1443815470 C 6.1768873580 24.5728011470 5.4666954270 C 3.9080415310 24.2866988510 5.4047843210 O 5.0436847540 23.8275905300 6.0014853480 H 7.0386027970 23.8968903150 5.3613273860 H 6.4075849150 25.3887842000 6.1739031500 H 5.8280647120 24.4277741530 3.2932024000 O 2.7862284550 23.9941364300 5.7583182930 O 4.1947760180 25.1239876250 4.3789074540 H 5.9615964900 26.1181095900 3.9071055710 C 2.2566314980 27.1277716650 6.8564520620 C 1.8480116650 28.1100834040 5.7550958810 C 4.1368245180 27.9063452420 5.7872793050 O 3.0912286390 28.3421758400 5.0354308410 H 1.1013085680 27.7059669140 5.0538685450 H 1.4890986720 29.0779107190 6.1432453550 H 2.0275860910 26.0793536540 6.6092801410 O 5.3017781350 28.0670383180 5.4998360390 O 3.7052016930 27.2643550780 6.9041866450 H 1.8612672780 27.3835609400 7.8492644160 C 2.8362087100 27.0288353640 1.6459842490 C 3.2642771330 28.4955262870 1.7059942090 C 5.1186119250 27.1842584680 1.4756470610 O 4.7095403520 28.4144383980 1.8582415740 H 3.0475396650 29.0351557640 0.7698915860 H 2.8639372090 29.0357713720 2.5735538080 H 2.0513661760 26.8265608330 0.9024366880 O 6.2770271260 26.8379059240 1.3662401570 O 4.0628743780 26.3593646520 1.2322207220 H 2.5468399470 26.6188699670 2.6282400070 O 2.9257350630 14.9106924740 14.4922288510 C 2.0613283710 14.6691782030 13.4907675010 O 1.6046241130 13.5715799220 13.2200925570 C 1.0913337560 19.3982982330 14.1339466310 C 1.1424660040 18.3405657260 13.2534187120 C 0.6844410460 18.5552836880 11.8333318630 C 0.8493702640 17.3371838200 10.9948450550 C 1.2695450720 16.1192392860 11.4424302330 C 1.6650096610 15.9667802860 12.8364952880 C 1.5647914620 17.0532194670 13.6719991420 H -0.4267946250 18.6815759860 11.9199729880 H 0.5196494310 17.4056126880 9.9581858000 H 1.8434702150 16.9327435740 14.7218327240 H 3.1378331960 14.0568514000 14.9823981030 C 1.4243995180 15.0079852700 10.4360958450 O 2.1816075440 14.0641757740 10.5639784240 O 0.6571844430 15.2113229090 9.3413054080 H 0.7370689850 14.4143282760 8.7478912300 H 1.2905033060 19.2772086280 15.2029129270 C 0.8564297860 20.6858638130 13.5980075910 C 0.9030192300 20.9959292040 12.2635760240 C 1.0483108340 22.4712644140 12.1914172400 C 0.7206520860 21.9416675040 14.3821905800 C 1.1414523340 19.9393689460 11.2059146870 C 0.6458364970 20.2205644240 9.7944991870 C 1.0469812770 19.4026530210 8.7175331590 C 0.6840595840 19.7053690020 7.4083407210 C -0.0832986450 21.3717615140 9.4807481900 C -0.4321875370 21.6886272510 8.1685224720 C -0.0375184790 20.8603813930 7.1213486930 O 0.8150019280 23.0000153840 13.4984316190 O 0.5367224680 22.0740234140 15.5664811890 O 1.3589895920 23.2025031920 11.2886508940 H 2.2471107940 19.8973268190 11.1015797200 H 1.6948484640 18.5396983110 8.8825090280 H 1.0230429580 19.0497888930 6.6013610280 H -0.2955081530 21.1138575320 6.0901743270 H -1.0251843960 22.5846381660 7.9717672160 H -0.3894764090 22.0563200300 10.2645451740 O 6.3286189460 14.8211668370 14.2101489960 C 5.5250170120 14.4827644000 13.1875208130 O 5.0795639760 13.3624832990 13.0101588880 C 4.5840929370 19.2226146520 13.4066543140 C 4.6169707960 18.1005004380 12.6111388800 C 4.1791534840 18.1967081200 11.1719625130 C 4.3993241920 16.9327295470 10.4275867620 C 4.8270955470 15.7573577680 10.9633507140 C 5.1646839610 15.7066435520 12.3854010890 C 5.0226401090 16.8483620110 13.1357884280 H 3.0606317890 18.2530303310 11.2116120880 H 4.0994755440 16.9314650510 9.3812636020 H 5.2580719620 16.8059905230 14.2011681090 H 6.5523696090 14.0058232780 14.7540330150 C 4.9766410670 14.5995689150 10.0130599260 O 5.5227975680 13.5395321900 10.2721551900 O 4.4677413390 14.9090109940 8.8076991010 H 4.4164335910 14.0839707550 8.2420021420 H 4.7839759680 19.1776161550 14.4816323360 C 4.3792268260 20.4681745510 12.7766854760 C 4.3820589160 20.6806397210 11.4200046260 C 4.3824319000 22.1597194870 11.2416828080 C 4.2805764570 21.7677900770 13.4862931370 C 4.6456694280 19.5285165380 10.4622539580 C 4.2881401810 19.6750465150 8.9873107110 C 4.8414051370 18.7735005180 8.0581408590 C 4.6226719210 18.9158185420 6.6878950920 C 3.5398705100 20.7421981890 8.4804346390 C 3.3875517200 20.9333192210 7.1040590160 C 3.9116406250 20.0131166650 6.2011369680 O 4.2751651440 22.7622790530 12.5389057940 O 4.2163606090 21.9732948980 14.6759168010 O 4.4791962820 22.8740633370 10.2811692720 H 5.7631806420 19.4729336890 10.4311518610 H 5.5029943020 17.9698001130 8.3910882210 H 5.0674460870 18.1879882420 6.0013542780 H 3.7901025450 20.1775015220 5.1253209640 H 2.8524954910 21.8170364240 6.7448088710 H 3.0926518720 21.4808120690 9.1436516930 V 0.2208869030 2.5194232900 7.5690656170 0 0 0 V 2.0035886320 1.4836678390 9.9631986240 0 0 0 V 2.0023710860 1.4867020490 13.4478559230 0 0 0 V 0.2136307960 2.5177753930 15.8405166190 0 0 0 O 2.0024416330 2.0672467460 7.9472193660 0 0 0 O 0.2239953540 1.9199552010 9.5274783140 0 0 0 O 0.2206674160 1.9162531120 13.8827238160 0 0 0 O 2.0015776170 2.0867000100 15.4596796020 0 0 0 O 0.1869833840 4.1084986160 15.8751219640 O 2.0066737450 -0.0904538980 13.4862146430 0 0 0 O 2.0074853540 -0.0932355590 9.9292024220 0 0 0 O 2.0017038670 1.9176487900 11.7052295470 0 0 0 O 0.2303177150 1.9874058900 5.8464451280 0 0 0 O 0.2092491810 4.1105536630 7.5302895170 V 0.2229938820 6.9219295990 7.5814826250 V 1.9959278030 5.9043937210 9.9695074790 V 1.9891775910 5.9065865130 13.4230960420 V 0.2191924980 6.9339702710 15.8104388900 O 1.9946769530 6.4775186020 7.9946600410 O 0.2225628750 6.3868549860 9.6282902230 O 0.2180328400 6.3983260210 13.7634372340 O 1.9863862120 6.4737835350 15.3979677400 O 0.2147675870 8.5263337860 15.7839106950 O 1.9643660420 4.3204926230 13.3815576700 O 1.9762080200 4.3185064810 10.0153608220 O 2.1293882650 6.4302450880 11.6962291520 O 0.2243849760 6.5159948550 5.8360985830 O 0.2074194720 8.5121996450 7.6141497240 V 0.1929690610 11.3068439720 7.5747019350 V 1.9874913990 10.4330844590 9.9903793140 V 1.9446518200 10.4679856160 13.3692925840 V 0.1460732610 11.2622286980 15.8268323110 O 1.9659865040 10.8610045360 7.9725181370 O 0.1857622620 10.7624770820 9.5747295210 O 0.1446611420 10.7672577340 13.7957802160 O 1.9311566660 10.8800339210 15.4027677980 O 0.1136713920 12.8633618770 15.8367338260 O 2.0791599010 8.8796732450 13.2244472310 O 2.1370252580 8.8471402110 10.1553419150 O 1.9375497020 11.0336313910 11.6699237720 O 0.1628500990 10.8303117050 5.8449558750 O 0.2341443450 12.9028116230 7.5793478430 V 3.7841436910 2.5191684410 7.5666348800 0 0 0 V 5.5549555710 1.4802032750 9.9701739580 0 0 0 V 5.5534100970 1.4721294030 13.4395118510 0 0 0 V 3.7871765640 2.5207852900 15.8426807120 0 0 0 O 5.5557922850 2.0293938520 7.9429067310 0 0 0 O 3.7812061610 1.9263929930 9.5275076870 0 0 0 O 3.7815662420 1.9257174250 13.8812363030 0 0 0 O 5.5530966310 2.0117516360 15.4678972630 0 0 0 O 3.8133334300 4.1116121020 15.8815382480 O 5.5498081500 -0.1051107170 13.4403455610 0 0 0 O 5.5512786140 -0.0968411740 9.9632161150 0 0 0 O 5.5565921500 1.9436340040 11.7060335650 0 0 0 O 3.7752844840 1.9772977840 5.8471963650 O 3.7964290790 4.1101473680 7.5247273700 V 3.7789194770 6.9097724800 7.5819730580 V 5.5678838420 5.8767335910 9.9553523250 V 5.5631460470 5.8864617460 13.4362838740 V 3.7689607290 6.9138864240 15.8073962650 O 5.5629327440 6.4582703960 7.9904034590 O 3.7852129310 6.3520593570 9.5708882030 O 3.7781324900 6.3514694080 13.8240868810 O 5.5588609140 6.4806608490 15.3980581720 O 3.7561305880 8.5039402480 15.7625799810 O 5.5881464200 4.3018126380 13.3961452110 O 5.5876023790 4.2921082640 10.0058930110 O 5.4266850490 6.4111764480 11.6937693580 O 3.7753864790 6.5024129180 5.8370471560 O 3.7858142240 8.5006215250 7.6239713350 V 3.7346013040 11.2710304680 7.5158563980 V 5.4836435230 10.4782878590 9.9897907790 V 5.4527853520 10.4790220650 13.3641407700 V 3.7075523610 11.2603211280 15.8408035660 O 5.5079345570 10.9050255310 7.9767876580 O 3.7270887330 10.9784692670 9.5738545000 O 3.7002360110 10.9562077250 13.8007131540 O 5.4799901830 10.8449898060 15.3980678300 O 3.7254894790 12.8556988980 15.9843089230 O 5.2909321650 8.8862562140 13.1544646000 O 5.3182774400 8.8852422210 10.1885833750 O 5.5194644560 11.0344436210 11.6725910840 O 3.7228612480 10.6952073270 5.8236330190 O 3.7238015030 12.8582210030 7.3295963600