&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 3.2529959330 16.0977751470 4.0110687220 1 0 1
C 4.2822414790 23.5885756500 8.8441062500
C 3.9516810190 24.6537945960 9.8866055210
C 2.0235181180 24.0050048140 8.8283545970
O 2.5627762970 24.9814814820 9.5941052310
H 4.0011725440 24.2840825740 10.9204054720
H 4.5458886450 25.5718874500 9.7932209280
H 4.8495894490 22.7425224030 9.2586938810
O 0.8526342690 23.9341946200 8.5268005890
O 2.9696457310 23.1098011290 8.4325285870
H 4.7918079920 23.9900307840 7.9535677070
C 4.5491768680 26.6761071050 4.2874242330
C 5.0395794140 25.8017004220 5.4418852560
C 2.8063261890 25.4344002580 5.0968031030
O 3.9227662500 24.8962739970 5.6611096570
H 5.9324243720 25.2098383080 5.1891860030
H 5.1928586430 26.3721053080 6.3742128170
H 4.8985125460 26.3128608170 3.3089991790
O 1.6896898490 24.9917763060 5.2563669970
O 3.1033990220 26.5189998170 4.3460744210
H 4.7811103850 27.7434522030 4.4081254320
C 0.9918636210 27.3607178120 7.4194804510
C 0.6123206090 27.6201175280 8.8793493600
C 2.8874438630 27.7835065500 8.6403892740
O 1.8538797610 28.1246857270 9.4498981240
H -0.1754008990 28.3768865250 9.0109007250
H 0.3382415720 26.6988490740 9.4190559170
H 0.7022956070 28.1815559760 6.7418538750
O 4.0570018700 27.9031603930 8.9333866700
O 2.4421066390 27.2959736680 7.4511320540
H 0.6222961920 26.4010391430 7.0341511820
C 2.3927322180 27.2327345850 0.9248619700
C 2.8559689740 28.6898781660 0.9496874800
C 4.6809858560 27.3286318830 0.7349622800
O 4.2985197930 28.5828822340 1.1025924690
H 2.6485832400 29.2150796630 0.0036902380
H 2.4617824910 29.2647236660 1.7994904740
H 1.6091120740 27.0280095940 0.1816714930
O 5.8299307410 26.9633190610 0.6199667740
O 3.6038300300 26.5258876790 0.5384333860
H 2.0746575380 26.8518165520 1.9082413520
O 1.4432425510 15.2137848380 14.9905668200
C 1.0708402860 15.1901765100 13.6662062810
O 0.2619632780 14.3940919630 13.2412073370
C 3.1561860620 19.5581274090 13.8452514370
C 2.6329897760 18.5657461640 12.9440254790
C 2.5862284280 18.5971653740 11.5375159820
C 2.1221824980 17.4935961500 10.8361181500
C 1.7043146470 16.3159093910 11.4681343370
C 1.6839623320 16.2925575190 12.8820565170
C 2.1305604760 17.4115768930 13.5767533160
H 2.9372969500 19.4851079420 11.0094429200
H 2.1068003640 17.5182830580 9.7448550940
H 2.0430385790 17.4237609940 14.6678366850
H 0.8296060620 14.5414654380 15.4841200100
C 1.3944543330 15.1260601890 10.5949952330
O 1.7791421390 13.9965415990 10.8337259430
O 0.7274639520 15.5008509630 9.4940147490
H 0.5031786290 14.6807736320 8.9401689640
H 3.0102522130 19.2628172360 14.8880018350
C 3.8135009390 20.7446255640 13.7284511020
C 4.1235141360 21.5166904920 12.5014169970
C 4.2566654960 21.5582657950 14.8503169550
C 4.7210843690 22.8450726080 14.2810997700
O 4.6521268950 22.7477155010 12.8753339730
O 5.1550548390 23.8352875150 14.8082315520
O 3.9818539550 21.2507182920 11.3278650650
C 4.3180889250 21.3716067380 16.2012388410
C 4.1249320760 20.1854518710 17.0273609600
C 4.5001667110 18.8829400070 16.6321549210
C 4.3522406270 17.7988553750 17.4925578320
C 3.6327596120 20.3592355590 18.3330633810
C 3.4540469310 19.2671827460 19.1802518060
C 3.8055986400 17.9811533590 18.7685427610
H 4.5606712750 22.2837862550 16.7642389260
H 3.3560511790 21.3596391330 18.6814304630
H 3.0522013440 19.4379727140 20.1826666020
H 3.6948641290 17.1290661460 19.4455232510
H 4.7460393830 16.8145954520 17.2046935880
H 4.9713079060 18.7356932040 15.6585363690
O 5.0941865530 15.5999248760 14.7613327780
C 4.8225977370 15.3613408560 13.3810980990
O 4.1802131520 14.3973450330 13.0513668460
C 6.7302102180 19.8467781130 13.1383555290
C 6.2067775980 18.7511206540 12.3484968070
C 6.0776814020 18.6741901060 10.9451194850
C 5.6206311670 17.5079610280 10.3520442340
C 5.2490429420 16.3805380070 11.0960820550
C 5.3115598600 16.4558765180 12.5068158170
C 5.7980139050 17.6257993510 13.0896595920
H 6.3592928750 19.5324025940 10.3352005820
H 5.5597688060 17.4532646640 9.2633065910
H 5.8742416840 17.6583559630 14.1782007850
H 5.4003288120 14.7329815440 15.1555685890
C 4.8814846260 15.1475086790 10.3179956840
O 5.3485513000 14.0417884310 10.5166138900
O 4.0441938060 15.4664284880 9.3201176350
H 3.8154455030 14.6255527640 8.7848052440
H 6.6092526400 19.6507112490 14.2071389080
C 7.3599130110 21.0337547830 12.8852434460
C 7.6568814120 21.6304970610 11.5514445800
C 7.8497828730 21.9892344960 13.8712591550
C 8.3627925820 23.1554229380 13.1058298410
O 8.2274480220 22.8798605090 11.7313214770
O 8.8810482950 24.1750409360 13.4806262950
O 7.4956585140 21.1939020340 10.4336380260
C 7.9437423310 22.1004073400 15.2358213890
C 7.7148322210 21.2320472470 16.3737240560
C 7.7482369710 19.8205287120 16.3566219530
C 7.5623913520 19.0840861980 17.5198195580
C 7.5241630820 21.8691092140 17.6253719610
C 7.3023503600 21.1301321460 18.7828471790
C 7.3163979850 19.7340399010 18.7313222200
H 8.2694634190 23.1072078000 15.5370801240
H 7.5757600060 22.9608818940 17.6869922700
H 7.1753617580 21.6528119430 19.7340482120
H 7.1566145960 19.1488159250 19.6423373450
H 7.6105166370 17.9900371030 17.4858438800
H 7.9634081940 19.2933503050 15.4263870110
V -0.1347338380 2.8041153020 8.0485816700 0 0 0
V 1.6489281930 1.7488056390 10.4342361970 0 0 0
V 1.6485949370 1.7572442020 13.9256108910 0 0 0
V -0.1368738460 2.8024123310 16.3107968340 0 0 0
O 1.6480358800 2.3565560370 8.4252082410 0 0 0
O -0.1309952860 2.1847882400 10.0022445330 0 0 0
O -0.1316442240 2.1924715660 14.3547734470 0 0 0
O 1.6471932480 2.3585536440 15.9356957690 0 0 0
O -0.1641557950 4.3894109690 16.3258700230
O 1.6562360910 0.1797061710 13.9801745150 0 0 0
O 1.6554364480 0.1709970090 10.3859944420 0 0 0
O 1.6449092500 2.1728044130 12.1788016490 0 0 0
O -0.1269067630 2.2864961320 6.3219379940 0 0 0
O -0.1570458650 4.3905809000 8.0199502880
V -0.1619588930 7.3905569870 7.9940824980
V 1.6173883440 6.3806632700 10.4103068470
V 1.6169953360 6.3582014210 13.8523968220
V -0.1583281590 7.3674413080 16.2641357800
O 1.6172087200 6.9579713490 8.4113332480
O -0.1597945070 6.8214616070 9.9913819270
O -0.1579892780 6.8036872790 14.2697354460
O 1.6165455360 6.9164801720 15.8527076510
O -0.1520395080 8.9559248840 16.2856960260
O 1.6105965120 4.7710862170 13.8108860530
O 1.6177088520 4.7939414890 10.4487423270
O 1.6196130980 6.8767893060 12.1341027450
O -0.1606993150 6.8803471440 6.2773094290
O -0.1684083350 8.9803068930 7.9459885510
V -0.1683909260 11.9054437450 7.9524544570
V 1.6026528440 10.9325515460 10.3758417980
V 1.5962080400 10.9081913970 13.8321004460
V -0.2011947470 12.0017857350 16.1900052660
O 1.5943140870 11.4090229260 8.3244253990
O -0.1697403540 11.3868194020 9.9474289350
O -0.1895912980 11.3430839570 14.2479501520
O 1.5892428210 11.6459926400 15.8010918960
O -0.2597369500 13.6466297560 16.1566260850
O 1.6226644230 9.3224899830 13.8382996980
O 1.6040923440 9.3477783930 10.4108540130
O 1.5893776600 11.3963238110 12.1210719530
O -0.1833222870 11.5261771160 6.1803764050
O -0.1210119450 13.5143351240 7.9556176620
V 3.4318683130 2.8041467900 8.0434700090 0 0 0
V 5.1981831010 1.7484550010 10.4418713920 0 0 0
V 5.1984212790 1.7536000950 13.9141288260 0 0 0
V 3.4322659130 2.8012794940 16.3164422570 0 0 0
O 5.2009671020 2.3069251160 8.4200937250 0 0 0
O 3.4255220720 2.2013596240 10.0046904580 0 0 0
O 3.4259258070 2.2063861860 14.3552746240 0 0 0
O 5.2005298130 2.2972382840 15.9409258050 0 0 0
O 3.4544401050 4.3880099350 16.3461568210
O 5.1906664420 0.1755011500 13.9239421670 0 0 0
O 5.1900812430 0.1703130950 10.4325560690 0 0 0
O 5.2007618300 2.2140510540 12.1769236010 0 0 0
O 3.4215550730 2.2595266670 6.3225760430
O 3.4477802450 4.3899378510 7.9985775280
V 3.3933208380 7.3947889740 7.9957303530
V 5.1713117060 6.3771220000 10.4098141760
V 5.1735056460 6.3610899210 13.8525624080
V 3.3919323490 7.3634461190 16.2631962480
O 5.1689506120 6.9555748950 8.4128337200
O 3.3940445400 6.8173938730 9.9904354430
O 3.3938373480 6.7848305790 14.2731659530
O 5.1715677240 6.9335050730 15.8487509480
O 3.3817912590 8.9507146340 16.2766357890
O 5.1847403690 4.7744060450 13.8161042890
O 5.1754285780 4.7906574780 10.4477975200
O 5.1695170000 6.8744778050 12.1327883750
O 3.3939569770 6.8858196850 6.2801254170
O 3.3951971540 8.9864313640 7.9530003860
V 3.3659356900 11.8603159760 7.9320255480
V 5.1565493810 10.9590383390 10.3723680000
V 5.1352816080 10.9073761060 13.8171652610
V 3.3798899000 12.0291701790 16.2051449980
O 5.1532318190 11.4696266990 8.3273961940
O 3.3736288670 11.3827091980 9.9443384800
O 3.3672116150 11.4022786610 14.2395861330
O 5.1410744510 11.5462723380 15.8085457460
O 3.4428019710 13.6594641070 16.2899796730
O 5.1115746550 9.3226255970 13.7886013150
O 5.1595627590 9.3745990040 10.4169463530
O 5.1540277300 11.4376770720 12.1120829170
O 3.3648125100 11.4616620350 6.1725756160
O 3.3230169440 13.4720554060 7.8843551820
