&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                       = 209
    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 -4.0130330600 25.1040450730 2.3618943540 1 0 1
C 6.2605734880 27.1537917660 9.8515167190
C 6.8410751130 28.2158487420 8.9165641500
C 4.5502284650 28.2923349620 8.8483162290
O 5.6708786530 29.0035421190 8.5568439670
H 7.5812534450 28.8731854750 9.3981274030
H 7.2696430060 27.7919767430 7.9922448990
H 6.3428891420 27.4477961370 10.9091343630
O 3.4261155300 28.6392941750 8.5551554710
O 4.8494042920 27.1409727480 9.5012248780
H 6.6682344220 26.1460485720 9.6930695690
C 6.8661081670 27.2152240650 2.1535673430
C 7.1715735570 26.8858429150 3.6149987460
C 5.0046184140 26.3922144900 3.1700547070
O 5.9835703890 26.1537748280 4.0469811330
H 8.0394265610 26.2245325680 3.7485675880
H 7.2472072420 27.7885405140 4.2426433820
H 7.3062202190 26.4907809630 1.4515716420
O 3.8455362720 26.0175293640 3.3340964480
O 5.4128167170 27.0647291090 2.0894460270
H 7.1123187620 28.2441632490 1.8580318880
C 3.0981762270 28.9755704760 5.1734840690
C 2.5914824150 29.8899677160 4.0509821420
C 4.8857508760 29.8461956790 4.0283132690
O 3.8058751190 30.5393752830 3.5840080660
H 2.1517603970 29.3432158750 3.1986529240
H 1.8809459540 30.6614272090 4.3837487340
H 2.6637747410 27.9653158580 5.1520067000
O 6.0282646750 30.0699489460 3.6985866390
O 4.5161789980 28.8509471950 4.8806505540
H 2.9914785450 29.4021590520 6.1844801090
C 3.9395343060 30.6539400200 0.0127476400
C 4.5256460040 31.9938033880 0.4636165180
C 6.2126347330 30.4714847360 0.2520934170
O 5.9601944350 31.7930465580 0.3089279430
H 4.2295710140 32.8463888010 -0.1622517780
H 4.3274435720 32.2115176980 1.5249631970
H 3.6507813170 30.6375088890 -1.0523013730
O 7.3193416420 29.9717159870 0.2434983560
O 5.0602970990 29.7418518600 0.1907658150
H 3.0908849400 30.3053695870 0.6227862900
O 2.3894211870 15.2494247880 14.4394026500
C 1.6286405130 14.9635623780 13.3582857920
O 1.1718834160 13.8720955180 13.1076567420 1 0 1
C 0.5648101240 19.7304195200 13.5264388330
C 0.8990003880 18.6390331320 12.6449013690
C 1.0746434800 18.6960332550 11.2448685110
C 1.2737867990 17.5338178980 10.5157778620
C 1.3962500000 16.2746562650 11.1327531970
C 1.3938554370 16.2188166300 12.5449053960
C 1.0998609730 17.3813549730 13.2584384040
H 1.0299159900 19.6450446570 10.7117357670
H 1.3471107720 17.5863422000 9.4270402150
H 1.0249254470 17.3069291370 14.3468947540
H 2.5761680490 14.4088881340 14.9511309030
C 1.5067087470 15.0623638250 10.2385012490
O 2.0981178700 14.0365864680 10.5112333380 1 0 1
O 0.8565106830 15.3065443880 9.0869447680
H 0.7753548940 14.4548070680 8.5540118530
H 0.3451819100 19.3904173010 14.5487445250
C 0.5096666240 21.1026359970 13.4449915710
C 0.7799452320 22.1633475030 12.4673716080
C 1.0093868650 23.3662637780 13.2696054340
C 0.2537209190 21.7790970710 14.7264123930
C 0.5649929390 22.1656290760 11.1079403740
H 7.1676647130 19.4005748260 7.0290481660
H 6.0267119670 19.8036714630 5.7249962990
O 0.5963216390 23.1611974740 14.5650665340
O -0.1543394700 21.3885913480 15.7890414020
O 1.5056627250 24.4620351350 12.9917099630
H 0.0690199870 21.2648707670 10.7295276030
H 5.9310382740 18.2217997020 6.5489855490
H 2.2577764010 21.6356976270 8.0021746280
O 6.2392160170 15.0485441840 14.8701065960
C 5.4446699800 14.7427362470 13.8345842170
O 5.0428434690 13.6314863800 13.5426543200
C 4.2428589460 19.4360658070 14.3918093990
C 4.4349758610 18.3604427010 13.5246049210
C 4.2567424130 18.5809204920 12.0469615900
C 4.5970543220 17.4053317570 11.2130198820
C 4.9174229340 16.1777927700 11.7039651240
C 5.0475829510 16.0135857050 13.1393335440
C 4.7627624420 17.0708089380 13.9826079790 1 0 1
H 3.1513345460 18.6938778980 11.8988397030
H 4.5056546740 17.5252712390 10.1316425100
H 4.8495673830 16.9139205450 15.0604044610
H 6.5483703500 14.2142810050 15.3573698760
C 5.1656100260 15.0648669520 10.7127901300
O 5.8806584910 14.1039601440 10.9167506480
O 4.5047180450 15.3008605940 9.5615742250
H 4.5422610540 14.4931469270 8.9726829070
H 4.2113214610 19.2911035760 15.4748971310
C 4.1593558410 20.7220847730 13.8412923030
C 4.4412656790 21.0132280910 12.5019471630
C 4.5063905940 22.4256224860 12.3303796970
C 3.8954754120 21.9779818680 14.5572000360 1 0 1
C 4.8558939010 19.9307898240 11.5382447800
C 4.5539501410 20.1820565340 10.0712074190
C 5.4176104540 19.6890625780 9.0848715660
C 5.1721797630 19.8713354030 7.7162032760
C 3.4086759740 20.8725518120 9.6620848820
C 3.1442513230 21.0694639850 8.3075234660
C 4.0210796000 20.5766580990 7.3376002450
O 4.1194609990 23.0213170440 13.6521147650
O 3.5026252230 22.2159072330 15.6823513990
O 4.7931001390 23.2038384490 11.4461857350
H 5.9557216500 19.8123901120 11.6336831470
H 6.3074108170 19.1267292370 9.3867891130
C 6.1199502540 19.3001186600 6.6979817410
H 3.8175536760 20.7645869510 6.2772606230
H 2.7358893360 21.2864256790 10.4156155340
H -0.3036244960 23.9883289100 5.6890150040
H -1.2880039900 22.7915586000 6.5664472550
H -1.6418838700 24.5237574020 6.7257810000
C 0.7797152490 23.1503812770 10.0653936100
C -0.0560247190 23.0549274590 8.9259917050
C 0.1091652160 23.8809918750 7.8123419080
C 1.8248511000 24.0996267540 10.0547215450
C 2.0185783980 24.9075277510 8.9388845370
C 1.1751911340 24.7976202590 7.8294844520
H -0.8613864460 22.3131985880 8.9227859990
C -0.8234196990 23.7862594670 6.6375387790
H 1.3569028000 25.4262313270 6.9496628110
H 2.8460063210 25.6231721540 8.9327553040
H 2.5295625200 24.1591774190 10.8822069360
V 0.1700951020 2.8034393310 7.7974330030 0 0 0
V 1.9478800900 1.7632666720 10.2000506470 0 0 0
V 1.9453822340 1.7608600960 13.6903303750 0 0 0
V 0.1675154210 2.8110303650 16.0856833350 0 0 0
O 1.9481410850 2.3430898430 8.1802841390 0 0 0
O 0.1701179520 2.1969351570 9.7584747720 0 0 0
O 0.1675956730 2.1984262600 14.1280785840 0 0 0
O 1.9454449680 2.3472878860 15.7031521750 0 0 0
O 0.1666827290 4.3983216270 16.1368087790
O 1.9539382510 0.1829637380 13.7299791200 0 0 0
O 1.9525580980 0.1852910540 10.1626908230 0 0 0
O 1.9437058130 2.1884856760 11.9462502370 0 0 0
O 0.1711824250 2.2526622080 6.0839672050 0 0 0
O 0.1642150170 4.3910491850 7.7501123900
V 0.1673167190 7.2079134110 7.8225819790
V 1.9429134870 6.1958360790 10.2177065610
V 1.9336207400 6.2155809760 13.6677707600
V 0.1507337400 7.2130935170 16.0703471660
O 1.9414963010 6.7645165570 8.2250934680
O 0.1659072140 6.6322186180 9.8103532340
O 0.1543744630 6.6450294730 14.0773005840
O 1.9310512760 6.7917103080 15.6628999850
O 0.1252670550 8.8062053910 16.0610600650
O 1.9327387740 4.6257516720 13.6555557270
O 1.9445489610 4.6057383980 10.2387339710
O 1.9386502510 6.6770966940 11.9390880070
O 0.1617434510 6.7672370630 6.0869941780
O 0.1776190540 8.7991249860 7.8416451400
V 0.1699430960 11.5580875450 7.8135702470
V 1.9491352810 10.6606931060 10.2404270860
V 1.9007378550 10.6133204740 13.6569744720
V 0.1373445760 11.5075628140 16.1072546490
O 1.9547738490 11.2190207700 8.2421499200
O 0.1670969590 11.0928989320 9.8189544510
O 0.1347041820 11.0663432650 14.0952521510
O 1.9076584000 11.0737441050 15.6850446830
O 0.2178724840 13.1108683420 16.1992246350
O 1.9080287130 9.0269464800 13.5845275180
O 1.9560201200 9.0741204370 10.2745942380
O 1.9193572000 11.1648615220 11.9534914580
O 0.1417019750 11.0156297410 6.1093740210
O 0.1487420860 13.1577521340 7.7002561410
V 3.7260727320 2.8062400670 7.8000797130 0 0 0
V 5.5000824730 1.7594453220 10.2006014350 0 0 0
V 5.4959580250 1.7615149180 13.6900094570 0 0 0
V 3.7207175260 2.8157780720 16.0832882720 0 0 0
O 5.5003502900 2.3311528950 8.1772599070 0 0 0
O 3.7248194090 2.2064175700 9.7631599820 0 0 0
O 3.7207650610 2.2187156510 14.1204932530 0 0 0
O 5.4962100200 2.3453594330 15.7052584660 0 0 0
O 3.7180405330 4.4029654850 16.1354688520
O 5.4865085990 0.1837168130 13.7289741740 0 0 0
O 5.4956031990 0.1815653410 10.1677138770 0 0 0
O 5.5005239100 2.1883950260 11.9457399980 0 0 0
O 3.7210415620 2.2533920660 6.0825981440
O 3.7306817930 4.3934188820 7.7529128960
V 3.7173215300 7.2068519530 7.8169972010
V 5.4944676010 6.2021110010 10.2199481870
V 5.4865942870 6.2039970190 13.6685262100
V 3.7119521830 7.2082919410 16.0750241000
O 5.4956860730 6.7774819120 8.2264097230
O 3.7178218470 6.6355368550 9.8085383910
O 3.7116156440 6.6443923430 14.0795823800
O 5.4870901700 6.7628480940 15.6655972400
O 3.7276797890 8.7991833190 16.0903041300
O 5.4892080370 4.6142647150 13.6493834590
O 5.4949533170 4.6121286190 10.2385592850
O 5.4904415900 6.6791612850 11.9439719120
O 3.7126990540 6.7461714660 6.0880965210
O 3.7106439150 8.7975735720 7.8092872780
V 3.7403732770 11.6299562750 7.8342018420
V 5.4993318160 10.6365417820 10.2426439220
V 5.4517007950 10.6811073120 13.6615202080
V 3.6512268760 11.6020328530 16.0759750220
O 5.4964609790 11.1534805570 8.2411026990
O 3.7281040800 11.1100652110 9.8393328620
O 3.6623258090 11.0782122820 14.0761720850
O 5.4489191090 11.2240603380 15.6722013230
O 3.5332413070 13.1987434610 16.0492521330
O 5.4483169880 9.0940597670 13.6161180390
O 5.4925205980 9.0501756720 10.2983588490
O 5.4896579940 11.1781436040 11.9437265900
O 3.7065663810 11.1839649490 6.1024256060
O 3.8072459350 13.2288088250 7.8437918980
