&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 3.4191260360 8.6317664440 11.6918364370 1 0 1
C 4.2044375550 23.3255221420 8.5830252600
C 4.2802492850 24.7269077380 9.1832393210
C 2.1252525030 24.2942738390 8.5167866210
O 2.9773121190 25.2933005270 8.8553674290
H 4.3847174530 24.7261473980 10.2790447760
H 5.0553314450 25.3618983900 8.7333603540
H 4.6027376060 22.5427851570 9.2435808360
O 0.9400182280 24.4450041610 8.3252782250
O 2.7768806640 23.1029969630 8.4233905030
H 4.6756558590 23.2668936400 7.5885461850
C 4.9650890780 26.5393715960 3.9839237920
C 5.4458077460 25.6462080300 5.1387749750
C 3.1795801860 25.3939951600 4.8545831490
O 4.2612395880 24.8893473770 5.5055066810
H 6.2321930480 24.9413687110 4.8322920840
H 5.7677666210 26.2141123340 6.0271222780
H 5.3630084780 26.2219864020 3.0095557170
O 2.0418880440 25.0249231410 5.0609058830
O 3.5257431070 26.3499100300 3.9702958500
H 5.1602224500 27.6082288600 4.1551018910
C 1.6549237940 28.1240930500 6.3894676540
C 1.1642394690 27.9814018210 7.8290929730
C 3.4483022650 28.1244460100 7.8140065460
O 2.3563021110 28.3239371980 8.5951595350
H 0.3511273530 28.6713366890 8.1025732140
H 0.8815877330 26.9455108790 8.0836303600
H 1.4867177830 29.1321102400 5.9726971380
O 4.5920961870 28.1324570270 8.2090065630
O 3.0890154090 27.9211542780 6.5141003850
H 1.2616917300 27.3568649890 5.7077833070
C 2.8517547010 27.0715429200 0.4770423900
C 3.3436865200 28.4916841770 0.1969246910
C 5.1514715830 27.1149261920 0.4450064900
O 4.7663807160 28.4198465870 0.4912856480
H 3.2259112320 28.7787163070 -0.8597038400
H 2.8944241170 29.2521015430 0.8509422340
H 2.1163518230 26.6985405250 -0.2507329730
O 6.2978687600 26.7314295980 0.4969336170
O 4.0740232490 26.2890080620 0.3557913770
H 2.4559068760 26.9266683810 1.4950577680
O 2.3155713720 14.9544574270 15.0545471750
C 1.8612152970 14.6529097520 13.8231663840
O 1.3889280640 13.5660090730 13.5281915650
C 3.0862704000 19.3072787900 13.7362205930
C 2.5977239180 18.2513783400 12.8841604100
C 2.3645157110 18.2761469240 11.4973863780
C 1.9573731420 17.1186743380 10.8578761320
C 1.7891863920 15.8868984310 11.5188024580
C 2.0019196620 15.8469351450 12.9205252610
C 2.3679111280 17.0339742930 13.5543977910
H 2.5174906910 19.1969091500 10.9335444860
H 1.7823197450 17.1468409530 9.7811568650
H 2.5159562010 17.0082268390 14.6347526760
H 2.4084495620 14.1261032940 15.6000935130
C 1.4725994600 14.7204117490 10.6212144690
O 1.8718546460 13.5763244220 10.7678710680
O 0.7466846490 15.1251004660 9.5630975340
H 0.5287655740 14.3258551280 8.9954382430
H 3.0773398180 18.9960927570 14.7839606550
C 3.6089599720 20.5573562630 13.5641234350
C 3.7498385660 21.3255757970 12.3030744960
C 4.0929900070 21.4254147110 14.6282035630
C 4.4769724770 22.7041428150 13.9871412470
O 4.2831856480 22.5773342480 12.5976936400
O 4.9322169270 23.7159662140 14.4559694640
O 3.4787415980 21.0411979540 11.1569166000
C 4.2168226010 21.3241381720 15.9874323120
C 4.0705573300 20.1999780740 16.8976837470
C 4.4430503130 18.8742817760 16.5839175530
C 4.2711416850 17.8439290740 17.5011202800
C 3.5925052040 20.4588949390 18.1957238200
C 3.4137528510 19.4271839740 19.1145329150
C 3.7323260460 18.1126610980 18.7653353630
H 4.4546603170 22.2809052870 16.4756189150
H 3.3041489750 21.4778356460 18.4684198800
H 3.0216441790 19.6619985390 20.1089763710
H 3.5759764320 17.2937920520 19.4747880610
H 4.5613054140 16.8233533000 17.2315732010
H 4.9125830080 18.6582008190 15.6215057520
O 6.2251681840 15.3526081800 14.5293336420
C 5.4520337980 15.1831663160 13.4266704030
O 4.6969051110 14.2413099590 13.2774587560
C 6.7043480450 19.8731153730 12.9250984320
C 6.2111342660 18.7172938360 12.2020166300
C 5.9113073040 18.6131649820 10.8282810220
C 5.4934770650 17.4010261490 10.3022547580
C 5.3454933530 16.2416373550 11.0829518110
C 5.6306213780 16.3252803790 12.4648299780
C 6.0463374750 17.5521123090 12.9826714470
H 6.0146729960 19.4884372180 10.1864416460
H 5.2877680260 17.3354622290 9.2325901400
H 6.2694698780 17.6015150650 14.0517672710
H 6.1471584510 14.5434373310 15.1041591830
C 4.9821221850 14.9747691490 10.3576696710
O 5.4373712680 13.8675477350 10.5905301790
O 4.1345772630 15.2439284670 9.3441739510
H 3.9407616380 14.3953099950 8.8402866390
H 6.7272845100 19.6779122720 13.9999817230
C 7.1911463950 21.1131884990 12.6050759960
C 7.2686923490 21.7369314720 11.2495388560
C 7.7293311520 22.0997085240 13.5321959820
C 8.1253408080 23.2761942680 12.7069313530
O 7.8208218100 23.0001007720 11.3623844440
O 8.6561321930 24.3074217080 13.0242592940
O 6.9296405600 21.3158497170 10.1648759070
C 7.9003663430 22.2560656610 14.8879417070
C 7.6998268210 21.4447425510 16.0713617540
C 7.7331910320 20.0333606250 16.1376383590
C 7.5290217040 19.3668688140 17.3388563650
C 7.5142704860 22.1516584110 17.2886630420
C 7.2772909000 21.4834696820 18.4845614270
C 7.2718788250 20.0860860690 18.5091583610
H 8.2389500290 23.2751521320 15.1317092330
H 7.5842634860 23.2428594670 17.2877807920
H 7.1472002810 22.0539326060 19.4080260140
H 7.0921170630 19.5595270670 19.4516875820
H 7.5852956340 18.2740171480 17.3666588570
H 7.9880732040 19.4506268810 15.2517851830
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 -0.1618005580 4.3933126020 16.3326065480
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 -0.1531229570 4.3960003060 8.0191838380
V -0.1256974680 7.1792448490 8.0435124880
V 1.6367064940 6.1492541500 10.4229619420
V 1.6400664680 6.1988951550 13.8791132920
V -0.1277701710 7.2008445220 16.2715588820
O 1.6441752440 6.7207653320 8.4583949800
O -0.1246542000 6.6414459020 10.0966342880
O -0.1279834000 6.6953571790 14.2211299920
O 1.6361913560 6.7304358280 15.8651938140
O -0.1144017820 8.7909095820 16.2541578700
O 1.6095771020 4.6132785080 13.8267835420
O 1.6361994360 4.5644831470 10.4935910220
O 1.7851170880 6.7172969380 12.1394073040
O -0.1280127670 6.7804790140 6.3035537000
O -0.1262624480 8.7704374990 8.0854634550
V -0.1322541040 11.5216552530 8.0202946090
V 1.6713598670 10.7395633670 10.4736494540
V 1.6235353210 10.7383340150 13.8744256660
V -0.1857409150 11.5444937820 16.2908971050
O 1.6466784360 11.1264402750 8.4445678760
O -0.1358991250 11.0073670870 10.0475425990
O -0.1827676750 11.0468788300 14.2874010940
O 1.6126519920 11.1793964530 15.8892867140
O -0.2588559840 13.1391364120 16.3163294840
O 1.7278724320 9.1468457630 13.7603208280
O 1.8676794340 9.1426164300 10.6139870370
O 1.6062581780 11.2326362830 12.1638343730
O -0.1577507830 11.0476969700 6.3015476770
O -0.1055708720 13.1202628510 7.9701805360
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 3.4570433800 4.3915973240 16.3471899300
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 3.4213918490 2.2648362510 6.3246707500
O 3.4509821160 4.3962600840 8.0074049710
V 3.4274217120 7.1641521690 8.0406557100
V 5.2194758050 6.1472121660 10.4213306920
V 5.2078783690 6.2058436710 13.8792530850
V 3.4182253930 7.1814672890 16.2704061450
O 5.2106314420 6.7288761320 8.4630514900
O 3.4270318290 6.6520558200 10.0542320340
O 3.4217541750 6.6313022240 14.2909801410
O 5.2089478810 6.7638031370 15.8582695170
O 3.3967094090 8.7725756130 16.2459922460
O 5.2423275390 4.6205761790 13.8370540590
O 5.2225770700 4.5626923220 10.4876868100
O 5.0720984140 6.7127937380 12.1356306190
O 3.4281040270 6.7566439990 6.2987758250
O 3.4277407670 8.7529634800 8.0811262170
V 3.4151998710 11.5453363710 8.0097660990
V 5.1674666840 10.7579481800 10.4883892580
V 5.1360541470 10.6935120580 13.8600186920
V 3.3955947470 11.5003033830 16.3439246020
O 5.1877540950 11.1549940620 8.4551792400
O 3.4225016280 11.2581792720 10.0538365300
O 3.3965073790 11.2090331460 14.2807268670
O 5.1571405300 11.0758646100 15.8837610570
O 3.4438312440 13.0867431910 16.5190192380
O 5.0261559170 9.1089801900 13.6776622730
O 4.9789240630 9.1651159930 10.6534878590
O 5.1954060950 11.3153828730 12.1770133360
O 3.4033997870 10.9421363300 6.3264478180
O 3.4027559730 13.1364613490 7.8399466690
