&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 1.4104696650 24.9562631390 13.5125883190 1 0 1 C 8.0132187880 35.6811935470 7.4617462550 C 8.4775190350 37.1116104810 7.1436646210 C 6.1763409480 37.0446633560 7.2977094490 O 7.2336722990 37.8497149730 7.0067884840 H 9.0713600200 37.5637828900 7.9507198410 H 9.0292601640 37.1994960050 6.1954728460 H 8.4855066380 35.2547820440 8.3574438800 O 5.0176901120 37.3761602710 7.1874932650 O 6.5945235820 35.8233710800 7.7184178100 H 8.1287702070 34.9981722310 6.6046771820 C 7.0898838390 32.4764911730 2.7953900120 C 7.6041262120 31.9169382160 4.1096735440 C 5.3557716970 31.6018893170 3.9954365470 O 6.4813163010 31.1159037560 4.5775124630 H 8.4889284070 31.2719303730 4.0189723270 H 7.7973390310 32.7052260490 4.8557862110 H 7.3147103150 31.8454479590 1.9202600170 O 4.2293290170 31.2922446320 4.3235273620 O 5.6466672440 32.4657392820 2.9927792420 H 7.4101038170 33.5089142050 2.6146818380 C 4.0657932640 34.3688692140 5.7186811540 C 3.5859265580 35.1011033760 4.4666865960 C 5.8637377850 35.1364774410 4.5377086580 O 4.7980245930 35.7539131940 3.9894652450 H 3.2339150190 34.4318196280 3.6665584200 H 2.8243409960 35.8731498180 4.6498978200 H 3.6343091250 33.3662637030 5.8455418230 O 7.0202538640 35.3634174960 4.2348173140 O 5.4923561870 34.2156513370 5.4642991170 H 3.9574296840 34.9566414810 6.6430432450 C 6.3879756790 35.7811789960 0.6315684310 C 7.5494012070 36.0469091920 -0.3328682350 C 6.9893390540 33.8190881910 -0.4071432990 O 7.7392600320 34.7646052220 -1.0079814150 H 7.3107243530 36.8000070860 -1.0950430560 H 8.4912028200 36.3079439540 0.1732005240 H 5.4389606100 36.2304370360 0.3046963460 O 6.9992437730 32.6412019500 -0.7065874410 O 6.2365327850 34.3313095700 0.5877322220 H 6.5978319010 36.0719423470 1.6701463750 O 1.4833952120 27.5291286110 15.6589855930 C 1.9401409460 27.0287398590 14.5240108340 O 2.2742417680 25.8357817670 14.4020167390 C 3.0207682350 31.6022656680 13.1115342220 C 2.6807394150 30.3177654500 12.7713514620 C 2.4249441210 30.0055118530 11.3117800650 C 2.2006625510 28.5683486990 11.0328303920 C 1.9359392160 27.6506930770 12.0043030610 C 2.0496250530 28.0270605010 13.4241957810 C 2.4308352150 29.3060477430 13.7486638180 H 1.4251513090 30.4674380360 11.0877608830 H 2.1041002150 28.2872661780 9.9814128050 H 2.6053677760 29.5616172700 14.7986326300 H 1.3498142580 26.7979170640 16.3690597900 C 1.3354329590 26.3754537920 11.5652443970 O 0.5971583870 25.6553969660 12.2493986900 O 1.6061577520 26.0499681600 10.2844010080 H 1.0913297170 25.2272491370 10.0977206710 H 3.1323851430 31.9042213090 14.1547583720 C 3.2487797240 32.5254012700 12.0483346950 C 3.4494403700 32.1501499260 10.7573371910 C 3.7836245950 33.3574908180 9.9766472750 C 3.3233012650 34.0039370300 12.1134494900 C 3.3908664160 30.7229219140 10.3119426780 C 2.9054134940 30.5124381630 8.8924402470 C 3.6307850330 29.6997589880 8.0140919920 C 3.1066959490 29.3867861170 6.7593522410 C 1.6719048540 31.0400929580 8.4915290020 C 1.1496965440 30.7228553240 7.2399316520 C 1.8580732380 29.8786023900 6.3830276700 O 3.6698385150 34.4707800880 10.8485072550 O 3.0824726100 34.7484323240 13.0319740210 O 4.1005726930 33.4975424080 8.8242714320 H 4.4159561240 30.2989917140 10.4012541230 H 4.6070894050 29.3117904650 8.3218095480 H 3.6757709880 28.7540400740 6.0711946810 H 1.4278736390 29.5870999600 5.4226619900 H 0.1686361560 31.1099084690 6.9490960190 H 1.0957573110 31.6775577350 9.1725740780 O 2.5062468070 20.8631384470 11.8922600420 C 2.5153387210 22.2073944720 11.8326688780 O 2.1292719270 22.8881626180 12.8007447180 C 5.2193028710 25.6733898800 9.7383659990 C 4.5044718540 24.4915379010 9.6106934470 C 4.4436844390 23.8355099870 8.2386083900 C 3.7726640820 22.5009315700 8.2555937690 C 3.0788894220 22.0289593280 9.3225996610 C 3.0760392110 22.7517449880 10.5935673440 C 3.7781442520 23.9419546240 10.6861101650 H 3.7787826790 24.4906433120 7.6174821570 H 3.7378643650 21.9526971310 7.3088705450 H 3.8372419990 24.4474363830 11.6564153570 H 2.0817354810 20.6115206690 12.7474825460 C 2.0976144870 20.9303687080 9.0861518050 O 0.9426362270 20.9713211020 9.4805432180 O 2.5939676040 19.9291357810 8.3201907940 H 1.8530822460 19.2911997700 8.1746548830 H 5.1760687560 26.2707240350 10.6539079770 C 5.9987271320 26.0894921790 8.6454474210 C 6.3163775570 25.2804776100 7.5596675600 C 7.2493211090 26.0071032880 6.7407317450 C 6.7076623370 27.3702520930 8.4896359460 C 5.8155514100 23.8621672080 7.4776347210 C 5.6981410890 23.3130981650 6.0675429530 C 6.3422509790 22.1194739840 5.7176990370 C 6.2276432820 21.5989663390 4.4256019940 C 4.9303514640 23.9747302610 5.0986149110 C 4.8128147810 23.4582982920 3.8079738390 C 5.4631756180 22.2681392960 3.4671570230 O 7.4438432030 27.2900612810 7.3007256920 O 6.7198993180 28.3548141930 9.1941531730 O 7.8641043810 25.7001843380 5.7148284570 H 6.5205819960 23.2071725720 8.0367178200 H 6.9344435600 21.5871722340 6.4712555970 H 6.7297911990 20.6595534470 4.1719826220 H 5.3641064810 21.8586554360 2.4566701700 H 4.2090945390 23.9948415460 3.0697551730 H 4.4210319200 24.9126124370 5.3472251370 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 0.1849841020 4.1051934320 15.8746949850 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 0.2080941730 4.1069189120 7.5334501260 V 0.2255123790 6.9036486350 7.5746694460 V 2.0014862350 5.9015789460 9.9783210610 V 2.0009353470 5.9019957880 13.4298414970 V 0.2256561630 6.9046513270 15.8332807920 O 2.0017170420 6.4677212140 7.9839357760 O 0.2257926850 6.3379390170 9.5697835020 O 0.2258001110 6.3396945660 13.8381222320 O 2.0011993890 6.4643572600 15.4250770830 O 0.2328941500 8.4949394100 15.8414793060 O 2.0003455690 4.3113290490 13.4146237130 O 2.0014523350 4.3108435810 9.9936503220 O 2.0012039260 6.3688787740 11.7038070600 O 0.2232795890 6.4421585340 5.8463346460 O 0.2293063270 8.4938161050 7.5669210780 V 0.2244576150 11.3222243520 7.5861580520 V 2.0010470490 10.3094772030 9.9947993310 V 2.0010266650 10.3094418430 13.4125316920 V 0.2240364150 11.3214541500 15.8212503840 O 2.0009714160 10.8890103620 8.0243863340 O 0.2243255090 10.7770181400 9.6081162430 O 0.2240749720 10.7763317720 13.7992051440 O 2.0009347740 10.8898674640 15.3827729860 O 0.2219417470 12.9031372080 15.8020443600 O 2.0011378190 8.7233278040 13.3517312370 O 2.0009668480 8.7233443860 10.0556121870 O 2.0009346930 10.8828129330 11.7037228530 O 0.2248699180 10.8780279550 5.8464181930 O 0.2241528850 12.9041714440 7.6047764270 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 3.8164714500 4.1077533640 15.8847259000 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 3.7648530910 1.9792213950 5.8452821250 O 3.7973421260 4.1061893230 7.5243135230 V 3.7774536140 6.9052879770 7.5752621280 V 5.5548229950 5.9051554040 9.9780039490 V 5.5543797900 5.9076007630 13.4297633870 V 3.7765138380 6.9057273760 15.8328709090 O 5.5544914610 6.4770616560 7.9866475640 O 3.7772257830 6.3373588530 9.5698362690 O 3.7763516960 6.3386576350 13.8381699370 O 5.5541842550 6.4821099850 15.4205668520 O 3.7691961000 8.4960684270 15.8390823030 O 5.5547460580 4.3175982340 13.4174542630 O 5.5551372500 4.3148329160 9.9915512740 O 5.5545971800 6.3726573540 11.7033912310 O 3.7792190000 6.4460357310 5.8465580750 O 3.7736132140 8.4956150270 7.5693503490 V 3.7776561880 11.3218771960 7.5861237160 V 5.5543281050 10.3088227000 9.9944307290 V 5.5541787160 10.3081273810 13.4127369170 V 3.7779250010 11.3210995630 15.8213953810 O 5.5543707660 10.8877860940 8.0235319490 O 3.7778122530 10.7768694250 9.6081911250 O 3.7779208480 10.7765412810 13.7991431060 O 5.5542558020 10.8852342830 15.3842123930 O 3.7799574210 12.9027807360 15.8027315170 O 5.5540383280 8.7219810400 13.3524735480 O 5.5544814530 8.7226886120 10.0540233110 O 5.5543052320 10.8808983840 11.7037078430 O 3.7771467630 10.8772434240 5.8464292000 O 3.7779090450 12.9035647840 7.6043576830