&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 5.2093095210 19.5977751470 2.6987929860 1 0 1
C 3.8994910190 23.7079256120 9.0972044680
C 3.5101493850 24.7587297720 10.1320895450
C 1.6572799080 24.1632028950 8.9218370570
O 2.1631935530 25.1323238180 9.7222002850
H 3.4536409150 24.3665752060 11.1587567880
H 4.1365690520 25.6597206780 10.1144837210
H 4.4399630200 22.8510223380 9.5257675570
O 0.5103937850 24.1169874300 8.5394828880
O 2.6099326430 23.2436201560 8.6016797240
H 4.4612946630 24.1252425390 8.2460007280
C 4.4176403180 26.5792935220 4.3592735360
C 4.8341200020 25.7511421370 5.5718967400
C 2.5882039440 25.5071927570 5.2118303700
O 3.6615863380 24.9225121370 5.8121136810
H 5.6986380940 25.0997054930 5.3786101220
H 4.9997132470 26.3635495940 6.4750971040
H 4.7335172790 26.1217435290 3.4089415830
O 1.4435781510 25.1410556570 5.3674495640
O 2.9637242450 26.5426466190 4.4254090750
H 4.7364560110 27.6296413830 4.4048112830
C 0.8181893320 27.6288456430 7.5731239080
C 0.4231732120 27.8342218650 9.0384941160
C 2.7062047780 27.9475353180 8.8359061190
O 1.6700046300 28.2744870430 9.6481630430
H -0.3426322030 28.6089712610 9.1928326960
H 0.1124322350 26.9003739580 9.5341310830
H 0.5607811570 28.4877262830 6.9308260800
O 3.8734338310 28.0268959470 9.1512117550
O 2.2663680250 27.5220993190 7.6209001530
H 0.4279039550 26.6979235700 7.1397137780
C 2.2995543080 27.4441990220 1.1402517300
C 2.7678152820 28.9014875940 1.1194654410
C 4.5953037240 27.5295957170 1.0032666550
O 4.2073757760 28.7997310700 1.2977151690
H 2.5750706420 29.3927680710 0.1526301890
H 2.3620623230 29.5078292420 1.9414789500
H 1.5443904450 27.2106634260 0.3764604410
O 5.7454760190 27.1583399730 0.9287668680
O 3.5209619800 26.7151413810 0.8318265460
H 1.9418175630 27.1075718960 2.1263009520
O 1.4071118940 14.7391167100 15.0926933180
C 1.0113088240 14.7420870660 13.8095941720
O 0.1789892770 13.9878801310 13.3352767290
C 2.9953353900 19.1778246920 14.0645363830
C 2.5116385700 18.1683628110 13.1602613320
C 2.4082997920 18.2494916430 11.7561894450
C 1.9523880170 17.1605970320 11.0336088310
C 1.5851587690 15.9506596730 11.6376492630
C 1.6171466550 15.8762633070 13.0478452170
C 2.0785424640 16.9691707880 13.7723577820
H 2.6986056340 19.1694277110 11.2487772910
H 1.8789383870 17.2306523120 9.9478029760
H 2.1067953900 16.8839410630 14.8621614920
H 0.8365128270 14.0730007390 15.5983348730
C 1.2991975270 14.7851734060 10.7257120800
O 1.7211018400 13.6592049840 10.9116790940
O 0.6251950610 15.1850468590 9.6343412290
H 0.4375448860 14.3834891040 9.0477285400
H 2.8912232350 18.8574206620 15.1084555500
C 3.5503553360 20.4442684600 13.9542821260
C 3.7445397870 21.2691162470 12.7367756370
C 3.9938421310 21.2667232980 15.0762160450
C 4.4437608760 22.5573783300 14.5004180540
O 4.3202226680 22.4851498850 13.1013159790
O 4.8812222950 23.5447373720 15.0339762250
O 3.4627707340 21.0631672230 11.5755839930
C 4.0143011730 21.1482072350 16.4471773440
C 3.7713801210 20.0553298630 17.3687736850
C 4.0520043920 18.6900507460 17.1292895010
C 3.8238023740 17.7137860680 18.0894213010
C 3.2979996680 20.3953975740 18.6547294590
C 3.0447400890 19.4187110190 19.6135728440
C 3.2959001070 18.0734917220 19.3332509660
H 4.2477462100 22.1034480700 16.9396148040
H 3.0947860860 21.4445538380 18.8906595200
H 2.6601997420 19.7214266970 20.5921328390
H 3.1180962980 17.2908904630 20.0744789340
H 4.0674856360 16.6687107030 17.8751933120
H 4.5180459650 18.3444475150 16.1991375170
O 5.0199201450 15.4411433460 14.7645014490
C 4.7678900570 15.1865735770 13.4487169480
O 4.0725470620 14.2668724850 13.0750084290
C 6.8235113880 19.6588937500 12.9986842970
C 6.2401950890 18.5374853320 12.2865790530
C 5.9593596910 18.4641203560 10.9020997030
C 5.4901659190 17.2854585870 10.3576535990
C 5.1697863150 16.1614961240 11.1399108580
C 5.3226754820 16.2431047110 12.5371083230
C 5.9129002940 17.3962832060 13.0629772330
H 6.1526897780 19.3344444730 10.2749312450
H 5.3549258380 17.2147405070 9.2765979150
H 6.1839505810 17.3536811180 14.1312766680
H 4.5899398230 14.6998300290 15.2765377920
C 4.7795897210 14.9179526340 10.3849417320
O 5.2873842800 13.8261468520 10.5517320260
O 3.9018624250 15.2252382010 9.4174139290
H 3.7136455390 14.3858374970 8.8688960970
H 7.1184089880 19.3732029120 14.0158581410
C 7.1888370890 20.9598601540 12.7245566450
C 7.1612963640 21.6376201070 11.3955374600
C 7.7016259950 21.9388039240 13.6642272620
C 8.0609856250 23.1409980820 12.8598008760
O 7.6951829960 22.9094449520 11.5245204730
O 8.5927624810 24.1688928320 13.1887140970
O 6.7815576980 21.2454867070 10.3142644590
C 7.7999414290 22.1028745810 15.0275852230
C 7.5179024960 21.3116020120 16.2062910380
C 7.5306084680 19.8988332150 16.3123753360
C 7.2445135010 19.2595095920 17.5153274210
C 7.2515083610 22.0462106160 17.3909797000
C 6.9430098970 21.4050252400 18.5864448340
C 6.9276315260 20.0094237870 18.6488307290
H 8.1006179420 23.1303290410 15.2818726010
H 7.3130940650 23.1389145540 17.3646042960
H 6.7679282240 22.0047158470 19.4837021860
H 6.6954814790 19.5076615040 19.5928975500
H 7.3107205020 18.1680720520 17.5789342930
H 7.8999678640 19.2878958300 15.4878347600
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 -0.1589611950 4.3907233860 16.3427534090
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 -0.1505493700 4.3923175660 8.0230791890
V -0.1146193780 7.2066584620 8.0755490530
V 1.6629025170 6.1967959720 10.4680053630
V 1.6633947130 6.1994385140 13.9156686020
V -0.1062626070 7.1922879400 16.3277345700
O 1.6642590170 6.7753053870 8.4779196360
O -0.1136855430 6.6379110500 10.0617083620
O -0.1103723850 6.6368418860 14.3304958950
O 1.6642504230 6.7392035600 15.9230137180
O -0.0801905930 8.7858612690 16.3263355760
O 1.6558753830 4.6104508580 13.8891209450
O 1.6616847120 4.6080684900 10.4837542940
O 1.6641256270 6.6750547270 12.1893238630
O -0.1141702590 6.7464948990 6.3441838610
O -0.1186342900 8.7976527430 8.0829602710
V -0.1043546600 11.5716853740 8.0770631080
V 1.6669908930 10.6886996730 10.5164736780
V 1.6754836520 10.5796725710 13.9373737090
V -0.1164138120 11.5032875900 16.3571212470
O 1.6657826540 11.1410521700 8.4875141700
O -0.1094024760 11.1334666710 10.0850311400
O -0.1075360820 10.9903619380 14.3526454120
O 1.6773894180 11.2132757060 15.9137040820
O -0.1901514040 13.1109151920 16.4109230110
O 1.6972028780 8.9926465910 13.8715023310
O 1.6626222310 9.1027205430 10.5434871100
O 1.6626254450 11.1483001740 12.2547690030
O -0.1025227380 11.0444245090 6.3624618460
O -0.0634904200 13.1749361270 7.9891102400
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 3.4591784970 4.3889321830 16.3653733570
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 3.4210296070 2.2570073180 6.3227200710
O 3.4518273130 4.3914482650 8.0023803850
V 3.4406431900 7.2155456650 8.0756863420
V 5.2151850840 6.1952305810 10.4670925410
V 5.2186050820 6.2055601380 13.9174156010
V 3.4378947620 7.1919915260 16.3262553580
O 5.2146314910 6.7746814160 8.4803786800
O 3.4391707590 6.6398658060 10.0624034380
O 3.4401437720 6.6240434500 14.3329347090
O 5.2193437050 6.7796084820 15.9168663820
O 3.4151533660 8.7829168230 16.3187750490
O 5.2220926650 4.6165384030 13.9008635790
O 5.2133135810 4.6067429690 10.4785269650
O 5.2169924600 6.6699548280 12.1885867380
O 3.4433606010 6.7561116660 6.3472309390
O 3.4446736720 8.8084165450 8.0823772170
V 3.4317164540 11.5558184300 8.0501862280
V 5.2159212500 10.7015253400 10.5086688820
V 5.2257514400 10.5691586460 13.9160108610
V 3.4805162210 11.5713417540 16.3193771710
O 5.2136380830 11.1977945070 8.4843435740
O 3.4389089790 11.1300598230 10.0904000870
O 3.4566191170 11.0446275810 14.3339904310
O 5.2284852160 11.0547429050 15.9278865550
O 3.5979729320 13.1662487120 16.3317051460
O 5.2030928200 8.9853311590 13.8114405540
O 5.2177777870 9.1158285960 10.5414891160
O 5.2318529780 11.1837561620 12.2385189800
O 3.4403730440 11.0829436550 6.3344276930
O 3.3859294760 13.1621963280 7.9602720810
