&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 3.1698856660 15.5977751470 6.0325814830 1 0 1
C 4.2694119320 23.5337178250 8.8182667970
C 3.9220218610 24.5832138130 9.8710767380
C 2.0138844200 23.9596269550 8.7641693930
O 2.5443084490 24.9277185990 9.5478658430
H 3.9411492740 24.1933191970 10.8989441920
H 4.5273946580 25.4967063720 9.8100198510
H 4.8282954640 22.6799653670 9.2288556820
O 0.8481769180 23.8978609730 8.4423105460
O 2.9629773720 23.0635484680 8.3772841250
H 4.7940707840 23.9487199790 7.9427987800
C 4.6035599390 26.5703349510 4.2062641530
C 5.0774380870 25.7178023190 5.3848149840
C 2.8413937960 25.3693439620 5.0361930290
O 3.9448701820 24.8399123880 5.6305208280
H 5.9577576220 25.1021777150 5.1468309300
H 5.2438890070 26.3085404810 6.3018539690
H 4.9569616220 26.1836072660 3.2384337010
O 1.7189128250 24.9411879110 5.1951042550
O 3.1561837870 26.4282327630 4.2562194550
H 4.8446991690 27.6378815570 4.3056575140
C 1.0302603180 27.2878023000 7.3325308240
C 0.6410074280 27.5719259940 8.7853912030
C 2.9188335060 27.7260170760 8.5602347330
O 1.8800861800 28.0787118810 9.3589777140
H -0.1444187530 28.3341266100 8.8989383990
H 0.3576495770 26.6600312750 9.3358817030
H 0.7434298540 28.0949703600 6.6375351130
O 4.0863278430 27.8465091870 8.8601392320
O 2.4803582350 27.2265660550 7.3737353900
H 0.6650770140 26.3206308490 6.9625893260
C 2.3448464950 27.2156268450 0.8718911720
C 2.7959726160 28.6766231840 0.8743000260
C 4.6336373080 27.3265635870 0.7027529970
O 4.2374711370 28.5846574070 1.0436739710
H 2.5935203500 29.1821548810 -0.0834657380
H 2.3877209950 29.2633235920 1.7092055090
H 1.5692274220 26.9898721100 0.1264521470
O 5.7867408530 26.9690380050 0.6076650160
O 3.5653518790 26.5122670170 0.5083049460
H 2.0223279620 26.8489119000 1.8591357820
O 1.2500076060 15.2003232390 14.8922705230
C 1.0036578940 15.0903274360 13.5641890000
O 0.2654731830 14.2456045500 13.0910669080
C 3.2006402950 19.3964439390 13.8182146440
C 2.6638904250 18.4295614200 12.8967005270
C 2.6100973100 18.5030521440 11.4918594240
C 2.1245324460 17.4267988600 10.7687809760
C 1.6782938090 16.2425493770 11.3734025680
C 1.6525509460 16.1854626570 12.7859959130
C 2.1434406610 17.2712118010 13.5037892930
H 2.9728149260 19.3965094860 10.9827982440
H 2.1051348440 17.4832196350 9.6791768740
H 2.1221751720 17.2162368920 14.5938078030
H 0.6470795340 14.5407254900 15.3660713180
C 1.3455679600 15.1050198560 10.4467831250
O 1.6669621090 13.9425026830 10.6223390080
O 0.7334064760 15.5551912120 9.3347230970
H 0.4769954940 14.7660576480 8.7544473580
H 3.0864870930 19.0558001750 14.8505793750
C 3.8152595230 20.6100568660 13.7301880750
C 4.0947215290 21.4171071340 12.5182256760
C 4.2372181740 21.4176142470 14.8671322970
C 4.6815449400 22.7200786930 14.3157434600
O 4.5988861850 22.6543194530 12.9137526440
O 5.1117081010 23.7026069430 14.8618641670
O 3.9539764910 21.1778566160 11.3391351360
C 4.2852354780 21.2381940830 16.2192724200
C 4.1088688870 20.0536243600 17.0518040340
C 4.5192892350 18.7635274570 16.6621812970
C 4.4203375710 17.6798929540 17.5319273990
C 3.6079292040 20.2197036330 18.3569337150
C 3.4666351020 19.1296714090 19.2106544710
C 3.8750326620 17.8536385190 18.8098757660
H 4.5029338420 22.1592786450 16.7785619860
H 3.3065287260 21.2150457090 18.7003945120
H 3.0630851230 19.2900490760 20.2140131740
H 3.8251276780 17.0258254630 19.5262377770
H 4.8567610360 16.7224628140 17.2116780450
H 4.9873370600 18.6168925320 15.6882556680
O 4.9471095770 15.5084651100 14.6938920800
C 4.7137053700 15.3355800420 13.3646159360
O 3.9995111230 14.4471231150 12.9393460270
C 6.7883922700 19.7832827120 13.1119538310
C 6.2685676080 18.6702813600 12.3460004710
C 6.1508977310 18.5863519880 10.9436834620
C 5.6882220790 17.4230352430 10.3548680750
C 5.2981914310 16.3103261880 11.1093107920
C 5.3308850630 16.3956881750 12.5153688880
C 5.8349097810 17.5569836560 13.0969057200
H 6.4492427790 19.4357780040 10.3303036680
H 5.6370453700 17.3620554320 9.2666379010
H 5.8884757000 17.5996663670 14.1872592020
H 4.4571985120 14.7682009330 15.1559362330
C 4.9024095200 15.0898671730 10.3361134130
O 5.3691283490 13.9729802040 10.4779301720
O 4.0347960730 15.4325502140 9.3698889760
H 3.8100123240 14.6292970720 8.7911583230
H 6.6855053760 19.6054446210 14.1855805180
C 7.3853724020 20.9822193880 12.8297157970
C 7.6424171730 21.5806609780 11.4874438500
C 7.8588232590 21.9623772250 13.8017778040
C 8.3124209070 23.1444489120 13.0213012750
O 8.1673860120 22.8531617920 11.6520018740
O 8.7851853440 24.1905263130 13.3821810350
O 7.4785356890 21.1386888050 10.3719238180
C 7.9575737590 22.0831817120 15.1635957800
C 7.7368490030 21.2093876820 16.3009185990
C 7.8090144540 19.7994165900 16.2871357110
C 7.6056197130 19.0603730630 17.4458824040
C 7.4998735110 21.8422608170 17.5460180410
C 7.2661209830 21.0987432560 18.6989536890
C 7.3110640660 19.7033654740 18.6497080630
H 8.2605330140 23.0978659930 15.4633931020
H 7.5246478530 22.9346878950 17.6057800920
H 7.1034962250 21.6192397490 19.6457362190
H 7.1347400430 19.1170435980 19.5571543240
H 7.6839620530 17.9682181350 17.4090638240
H 8.0768605030 19.2753074930 15.3692879730
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 -0.1650332280 4.3890565310 16.3267223620
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 -0.1576381520 4.3903281440 8.0152116320
V -0.1661577920 7.4534761540 7.9900665760
V 1.6140460820 6.4034096450 10.3899575840
V 1.6070602490 6.4041938190 13.8341629650
V -0.1681655100 7.4428962670 16.2413661470
O 1.6098335390 7.0015422200 8.4008390180
O -0.1637505160 6.8595488260 9.9819797350
O -0.1673506540 6.8563239490 14.2479820670
O 1.6038404820 6.9798267580 15.8317179140
O -0.1630339620 9.0331511840 16.2341369120
O 1.5993540250 4.8176063900 13.8049133930
O 1.6153785680 4.8171417500 10.4289289050
O 1.6160345990 6.9122774430 12.1099101630
O -0.1679510680 6.9743849750 6.2577867090
O -0.1702195710 9.0407426330 7.9809285150
V -0.2138221440 12.0634446930 7.8872112790
V 1.5765967340 11.2036227010 10.3407296930
V 1.5607685610 11.0094837160 13.7932718560
V -0.2325824880 11.9662528870 16.2032640460
O 1.5807065400 11.6689097380 8.2683880760
O -0.2093670170 11.5759550490 9.8696720100
O -0.2268203000 11.3858360750 14.2414023710
O 1.5729588580 11.6502191710 15.7946797530
O -0.2815753680 13.5780520060 16.2899400300
O 1.6142413670 9.4251343050 13.7385614420
O 1.6253686120 9.6204494850 10.3261721090
O 1.5407653510 11.5651961260 12.1068107700
O -0.2178316420 11.4623986840 6.1981433510
O -0.1797539100 13.6694296830 7.7221228860
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 3.4542464750 4.3877173210 16.3444818530
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 3.4214574840 2.2595445800 6.3228542600
O 3.4481708680 4.3898519360 7.9957076180
V 3.3877215560 7.4403370090 7.9821167510
V 5.1665900770 6.4028601200 10.3899508930
V 5.1644395040 6.4076483960 13.8348763460
V 3.3815554630 7.4219501260 16.2449277370
O 5.1668397850 7.0042092400 8.4029643220
O 3.3890857200 6.8523441250 9.9743632780
O 3.3841373950 6.8308774710 14.2584768610
O 5.1648714170 6.9977845570 15.8276199980
O 3.3681673000 9.0093522540 16.2536975910
O 5.1769581750 4.8213776390 13.8102621630
O 5.1720183440 4.8168881310 10.4286004010
O 5.1602145740 6.9113046450 12.1094142900
O 3.3876709930 6.9367650270 6.2581436550
O 3.3847665740 9.0265648910 7.9451099840
V 3.3251416780 12.1126702750 7.8488536060
V 5.1069010800 11.2232743480 10.3380015490
V 5.0991063220 11.0013896070 13.7780068860
V 3.3501516750 12.0648953860 16.1804235300
O 5.0886686530 11.7119496260 8.2638770110
O 3.3387686260 11.6822381050 9.8885408020
O 3.3334398840 11.4992300660 14.2085338210
O 5.0888144790 11.5474294200 15.8012610290
O 3.4278148600 13.7087505310 16.3450740350
O 5.0524713590 9.4192016220 13.6855337290
O 5.0602214460 9.6399624010 10.3317960980
O 5.1296606960 11.6013770360 12.1008774180
O 3.3267255980 11.5268301330 6.1705201810
O 3.2914079530 13.7546063820 7.5650814590
