&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 -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 0.1965644950 4.1092461300 7.5517423680
V 0.2364837920 6.8494256560 7.5630005390
V 1.9969970420 5.9210354110 9.9891258660
V 1.9883319240 5.9051290950 13.4194115320
V 0.2386118290 6.8348839010 15.8598628940
O 1.9995789430 6.3757375930 7.9601461280
O 0.2296882450 6.3800793140 9.5679318590
O 0.2250540160 6.3721243370 13.8488286120
O 1.9882210810 6.3120249720 15.4589276690
O 0.4347146680 8.4340313350 15.9970320140
O 1.9919809780 4.3185148570 13.3593163980
O 1.9977396290 4.3338879450 10.0362531260
O 1.9908395580 6.4219119870 11.7075210380
O 0.1892808790 6.3222083980 5.8441898620
O 0.3382652680 8.4407661680 7.4322582660
V 0.2013002010 11.3671140120 7.5695502400
V 1.9775957050 10.3891186960 9.9625038600
V 1.9396982110 10.4461606060 13.3916927810
V 0.1547708650 11.3836822210 15.8123231530
O 1.9706294220 10.9056508720 7.9781825030
O 0.1917954750 10.8515551790 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 7.5414682380
V 3.7597608110 6.8648240130 7.5717753080
V 5.5516862950 5.9695233560 9.9866716970
V 5.5422315480 5.9844586840 13.4233869400
V 3.7340793740 6.8470077510 15.8505088750
O 5.5494635080 6.5154099310 7.9876118830
O 3.7650189710 6.3784528620 9.5738876520
O 3.7512110510 6.3782227100 13.8428009600
O 5.5407636100 6.5866870470 15.4271400630
O 3.5283774460 8.4451551320 15.9434818490
O 5.5398776960 4.3975927580 13.3898159510
O 5.5540777550 4.3829807180 10.0314989190
O 5.5500214460 6.4747377580 11.7065005100
O 3.7919962880 6.3659435520 5.8467051760
O 3.6645680000 8.4608706050 7.4871340250
V 3.7623640390 11.2610138750 7.5218787890
V 5.5323616680 10.3676597670 9.9442659660
V 5.5077234420 10.3982470600 13.4043934360
V 3.7511041090 11.3210642050 15.8081575590
O 5.5413788770 10.8428771880 7.8823897270
O 3.7634515490 10.8213559540 9.5243455050
O 3.7342771570 10.8359940180 13.8428797060
O 5.5170781460 10.8518485490 15.4893024320
O 3.7870975790 12.9143919200 15.9483614840
O 5.5355231870 8.8088875950 13.4264253340
O 5.5489899640 8.7786821760 9.9491464630
O 5.5095927430 10.8127678110 11.6741230560
O 3.5859466630 10.7123038040 5.7955587700
O 3.8008963160 12.8480292510 7.3541060840
