&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 1.9366224730 9.9064156670 5.3713893630 1 0 1 C 5.4155268180 25.9087101930 9.7343052010 C 5.9307637220 27.3505206240 9.7521739060 C 3.6548298590 27.3359078620 9.9998465100 O 4.7637881790 28.1014390670 10.1876479760 H 6.7510020890 27.5190331130 10.4669501140 H 6.2129819160 27.7209857630 8.7513916890 H 5.6575448130 25.3582281880 10.6567327210 O 2.5207262200 27.7515935640 10.1209372100 O 3.9743494780 26.0663545990 9.6661392290 H 5.7352379270 25.3334600990 8.8536807300 C 5.6280148870 25.0868376970 4.1395957440 C 6.1724881180 24.5684846170 5.4645776460 C 3.9022535770 24.2895467410 5.4088806660 O 5.0374787010 23.8311987960 6.0069629330 H 7.0314719120 23.8888149550 5.3620355320 H 6.4079864440 25.3884223850 6.1655547840 H 5.8184861400 24.4091160110 3.2928887430 O 2.7800972770 24.0028908850 5.7663535940 O 4.1900644580 25.1189234750 4.3769350630 H 5.9597858660 26.1034748460 3.8944099460 C 2.2681285950 27.1407426120 6.8775550240 C 1.8556530250 28.1052581850 5.7622513690 C 4.1441202860 27.8995407020 5.7868209540 O 3.0953452890 28.3211356040 5.0314737010 H 1.1035585350 27.6912305170 5.0726464350 H 1.5020416960 29.0808611700 6.1361420010 H 2.0384494950 26.0881992560 6.6483307510 O 5.3080697860 28.0543045330 5.4914624890 O 3.7170703140 27.2787550320 6.9174938640 H 1.8760699750 27.4127084830 7.8673417950 C 2.8383742630 27.0199345540 1.6459011710 C 3.2580724970 28.4886992560 1.7133080050 C 5.1201911040 27.1898782060 1.4797429900 O 4.7036045490 28.4158901990 1.8670622230 H 3.0387377500 29.0319891320 0.7801577930 H 2.8539805370 29.0223551230 2.5827592160 H 2.0559212460 26.8171133530 0.8998273590 O 6.2804287330 26.8500920060 1.3699542410 O 4.0697190030 26.3597269460 1.2312320630 H 2.5501036370 26.6038748880 2.6259691370 O 2.9244124240 14.9428352950 14.4937919340 C 2.0665197390 14.6822858510 13.4913453140 O 1.6338243070 13.5747019190 13.2222256620 C 1.0861028930 19.4043469330 14.1306964630 C 1.1349861280 18.3469219350 13.2501024840 C 0.6797138360 18.5612357530 11.8296447910 C 0.8436874110 17.3427694440 10.9917815880 C 1.2602632860 16.1236839250 11.4402472390 C 1.6546227850 15.9727949130 12.8344468590 C 1.5534315970 17.0595202390 13.6694233430 H -0.4315336040 18.6874680540 11.9162114590 H 0.5167349840 17.4121395090 9.9545009030 H 1.8314560730 16.9400455980 14.7192838210 H 3.1566843680 14.0932302270 14.9825638790 C 1.4094563850 15.0123024020 10.4326508970 O 2.1671929860 14.0682219970 10.5544758360 O 0.6333838930 15.2176321530 9.3447981170 H 0.7102632270 14.4252557720 8.7443733670 H 1.2842579320 19.2830841060 15.1998642300 C 0.8536833540 20.6918734410 13.5941273500 C 0.8990488750 21.0015756370 12.2596836620 C 1.0413272430 22.4772636530 12.1871575740 C 0.7182083830 21.9473288180 14.3784077850 C 1.1375155120 19.9446117320 11.2022253060 C 0.6428733510 20.2246783390 9.7904266050 C 1.0457862520 19.4064392170 8.7143498080 C 0.6831435120 19.7075819720 7.4047122140 C -0.0878488110 21.3745521390 9.4756547300 C -0.4365780220 21.6897929390 8.1629109360 C -0.0402365860 20.8612143440 7.1167319550 O 0.8094391400 23.0058172140 13.4946679280 O 0.5363747590 22.0787898170 15.5631323410 O 1.3484891770 23.2089207650 11.2834284720 H 2.2433552970 19.9020902480 11.0983121080 H 1.6945206970 18.5443830320 8.8803994840 H 1.0239025400 19.0520824610 6.5984654050 H -0.2985742640 21.1131122100 6.0851978070 H -1.0305993080 22.5848826470 7.9653750050 H -0.3953299310 22.0593694480 10.2585835810 O 6.3161223310 14.8284236540 14.1874943320 C 5.5114877090 14.4713374970 13.1721727030 O 5.0809082600 13.3440704100 13.0010978160 C 4.5818102310 19.2153719510 13.4015610880 C 4.6095098030 18.0940528210 12.6036638410 C 4.1733279460 18.1952547080 11.1650870250 C 4.3882862720 16.9322164970 10.4181663450 C 4.8096861980 15.7534506600 10.9526654780 C 5.1430652310 15.6969069400 12.3731991130 C 5.0068690420 16.8387757470 13.1259503610 H 3.0550467560 18.2555003950 11.2058649930 H 4.0919707040 16.9340282460 9.3710234420 H 5.2421129820 16.7938194020 14.1909838960 H 6.5429601150 14.0292661660 14.7533068620 C 4.9579513890 14.5965355810 10.0021055050 O 5.4746820520 13.5236518090 10.2675867830 O 4.4812208170 14.9218651300 8.7877337700 H 4.4332772170 14.0953420250 8.2221178760 H 4.7813429400 19.1666985220 14.4762430100 C 4.3780359570 20.4627141840 12.7743642840 C 4.3790741860 20.6783355490 11.4182196060 C 4.3768080300 22.1579261290 11.2425913610 C 4.2761746610 21.7607700200 13.4865280240 C 4.6431272970 19.5276548980 10.4587091520 C 4.2882756290 19.6753427130 8.9836225010 C 4.8427020460 18.7732277600 8.0560249440 C 4.6239904310 18.9135672980 6.6854277800 C 3.5402709310 20.7421326870 8.4758275510 C 3.3878582410 20.9310729610 7.0988981770 C 3.9118586000 20.0095133890 6.1975998340 O 4.2676027370 22.7573168040 12.5412193130 O 4.2108593450 21.9641008750 14.6766145190 O 4.4728753680 22.8744575630 10.2835906400 H 5.7606023490 19.4704348770 10.4296070480 H 5.5040111850 17.9699378890 8.3903623120 H 5.0694289400 18.1849806120 6.0002605060 H 3.7898755680 20.1720545130 5.1214160720 H 2.8522491370 21.8140664300 6.7388733960 H 3.0934036390 21.4815805510 9.1380793120 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 0.1647759620 4.1077427890 15.8538119030 O 2.0066737450 -0.0904538980 13.4862146430 0 0 0 O 2.0074853540 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9.5526449220 O 0.1589134340 10.8981238750 13.8210176030 O 1.9428781870 10.9137459470 15.4177547500 O 0.1037699420 12.9808936490 15.8857375940 O 1.9141197810 8.8603965180 13.3578335370 O 1.9665311510 8.8032897600 10.0240000910 O 1.9787716690 10.9380422190 11.6685591220 O 0.3292825910 10.8571273080 5.8201073490 O 0.1884909290 12.9628176260 7.5528125330 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 3.8328642190 4.1112252480 15.8689841100 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 3.7732243740 1.9812868580 5.8462034440 O 3.8085347400 4.1087254390 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