&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 1.6290909310 24.5977751470 6.8795849600 1 0 1
C 5.2652471260 24.2008497990 9.4797513310
C 4.6555859590 24.8586367600 10.7177654860
C 3.0113874230 24.3827132230 9.2221996140
O 3.2690994340 25.1201608550 10.2971701000
H 4.6070873960 24.1870971910 11.5854217200
H 5.1083981810 25.8188857250 10.9991967570
H 5.8965472710 23.3292565210 9.7059403320
O 1.9019726890 24.3176614350 8.6897197390
O 4.0827803720 23.7396944630 8.7443040370
H 5.7936177250 24.9147808630 8.8266600740
C 5.1811277180 26.5925517430 4.3894933170
C 5.6780041070 25.4801384580 5.3234803040
C 3.4025650110 25.4868368170 5.2802254410
O 4.4543076440 24.9440351590 5.9003638410
H 6.1685826610 24.6679542600 4.7676611190
H 6.2960149560 25.8604852470 6.1520193000
H 5.5198154690 26.4587074240 3.3535842240
O 2.2418876460 25.1528787490 5.5149626010
O 3.7286451750 26.4396093960 4.4130406060
H 5.4082077570 27.6073037340 4.7468379430
C 1.9869762240 27.8729726370 8.2010560710
C 2.4924363220 28.4363996450 9.5304637710
C 4.2787975760 27.7146448700 8.3013633880
O 3.9356620180 28.5011030640 9.3418316860
H 2.1300050370 29.4498379120 9.7512868090
H 2.2999975450 27.7613183040 10.3772758340
H 1.6488078720 28.6482918410 7.4932199330
O 5.4140975740 27.4457592780 7.9695527630
O 3.1757568290 27.2402293940 7.6509156950
H 1.1995261710 27.1125478050 8.3203543990
C 1.8726081220 27.5474750900 1.6526475600
C 2.3490897870 28.7104421310 2.5320130270
C 4.1402623140 27.8230905680 1.4083542830
O 3.7960321840 28.6532285900 2.4268724760
H 2.0174263630 29.6982628850 2.1729232680
H 2.0816046040 28.5867312170 3.5912582930
H 1.0291261620 27.8063113950 0.9921904250
O 5.2789832960 27.5998002750 1.0616562160
O 3.0440299630 27.2620936320 0.8362526690
H 1.6243966510 26.6330777600 2.2137222370
O 1.3171973360 14.8311633340 14.9724016760
C 0.9448814670 14.8079409980 13.6805991310
O 0.1488569260 14.0225332490 13.2001176750
C 2.8448375400 19.2628019840 13.9739516260
C 2.4062388010 18.2546507300 13.0534130740
C 2.4390142460 18.2984339030 11.6425366310
C 2.0644179860 17.1865626660 10.9099191410
C 1.6274211390 15.9967234150 11.5138342150
C 1.5489170340 15.9500898860 12.9221794610
C 1.9463910760 17.0636835280 13.6544163030
H 2.7761968910 19.2033181960 11.1377891140
H 2.1190781740 17.2171336250 9.8194800160
H 1.9015586440 16.9976673330 14.7447244690
H 0.7655598430 14.1511707640 15.4776459350
C 1.3555223590 14.8246908460 10.6036660090
O 1.7478288990 13.6922411680 10.8059447170
O 0.7068921640 15.2295506090 9.4969153550
H 0.5011565860 14.4208339260 8.9234567520
H 2.7848044030 18.9069391520 15.0061017920
C 3.3458216170 20.5385585120 13.8819163120
C 3.4116592760 21.3899647110 12.6878090250
C 3.7875187580 21.3579245440 15.0068622920
C 4.0232026740 22.7101677460 14.4687125410
O 3.8146611590 22.6887584340 13.0957397850
O 4.3690113940 23.7432958090 15.0089420050
O 3.1750685350 21.2148903150 11.5128383790
C 4.0084837930 21.1704940230 16.3478505650
C 4.0096752750 20.0129700470 17.2211820570
C 4.2660356400 18.6849733420 16.8096828650
C 4.2257512450 17.6287865580 17.7113356600
C 3.7950461090 20.2359783140 18.5981865450
C 3.7402572960 19.1784283630 19.5012606360
C 3.9322398150 17.8668229380 19.0596001620
H 4.2264100210 22.1135275670 16.8708590270
H 3.6538923520 21.2620892370 18.9581401010
H 3.5591224690 19.3836290060 20.5607855040
H 3.8783126580 17.0288838250 19.7612910360
H 4.4253565490 16.6114010470 17.3608595040
H 4.5366259570 18.4797723510 15.7729789070
O 4.8659205360 15.3005289130 14.8425054950
C 4.6300315220 15.1528351260 13.5173647880
O 3.9332972390 14.2729882530 13.0513355650
C 6.4777077900 19.7184880520 13.3355249640
C 6.0706834210 18.5742599020 12.5584124950
C 6.0606451020 18.4628858220 11.1477942360
C 5.6854860900 17.2770265080 10.5423720160
C 5.2636876970 16.1589168630 11.2774167260
C 5.2297849240 16.2507514380 12.6863729050
C 5.6620992450 17.4303406290 13.2891317160
H 6.3603950000 19.3149949190 10.5398374530
H 5.7265552240 17.1972945110 9.4543569090
H 5.6676275300 17.4649829360 14.3820723560
H 4.3989023630 14.5448201510 15.3111227350
C 4.9241430090 14.9199854470 10.4840949280
O 5.4207646780 13.8247186740 10.6521804010
O 4.0791863510 15.2375988290 9.4868407030
H 3.8805793980 14.4047784960 8.9353365430
H 6.4248730500 19.5087211460 14.4088581880
C 6.9051112460 21.0090066560 13.0683299840
C 6.9451583890 21.6836635960 11.7606998050
C 7.2962227290 22.0178408720 14.0508831930
C 7.4863581030 23.2856594920 13.3025292210
O 7.2915822690 23.0407806220 11.9482766020
O 7.7585640920 24.4026998980 13.6934702980
O 6.7073441620 21.3198471000 10.6263495480
C 7.4757696820 22.1431165700 15.4094917870
C 7.4444755290 21.2880266010 16.5749365550
C 7.6338944140 19.8908907150 16.5885964670
C 7.6165061060 19.1673609910 17.7773661350
C 7.2474910800 21.9166202530 17.8359864280
C 7.2296903150 21.1979299730 19.0267755800
C 7.4191354010 19.8113829790 18.9985550730
H 7.6902820320 23.1915086950 15.6641077750
H 6.9853300070 22.9869077330 17.8370764400
H 7.0581409140 21.6918483520 19.9876295890
H 7.4052466810 19.2381524270 19.9298468090
H 7.7743159910 18.0842412030 17.7513227330
H 7.8375322480 19.3658587840 15.6547078370
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 -0.1592791210 4.3902239390 16.3425544400
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 -0.1515633740 4.3916620150 8.0187350230
V -0.1149274220 7.2204648420 8.0617659560
V 1.6612231650 6.2050351900 10.4553268210
V 1.6609839810 6.2066945770 13.9021224570
V -0.1097248080 7.2027625860 16.3134444060
O 1.6619138030 6.7834301420 8.4652253630
O -0.1151922780 6.6463511080 10.0491029730
O -0.1131142110 6.6418653520 14.3164882540
O 1.6610625880 6.7485921870 15.9086113160
O -0.0864386860 8.7959456380 16.3083804940
O 1.6566049920 4.6168840340 13.8745921380
O 1.6604440900 4.6153512950 10.4763574540
O 1.6616922560 6.6857353620 12.1761609290
O -0.1167656670 6.7580389240 6.3308038880
O -0.1128670500 8.8114221830 8.0651945590
V -0.0957550340 11.5984026260 8.0452449050
V 1.6782199950 10.7151246590 10.4862194990
V 1.6790120920 10.5977525610 13.9071834030
V -0.1088370410 11.5300173730 16.3238849260
O 1.6791340860 11.1895784050 8.4588275020
O -0.1000345350 11.1445953390 10.0524315710
O -0.1030236560 11.0150677160 14.3254150270
O 1.6833817460 11.2128511840 15.8883952650
O -0.1659167540 13.1368460270 16.3660666590
O 1.6938885880 9.0110655060 13.8390335920
O 1.6809867540 9.1291077990 10.5116863710
O 1.6699196370 11.1731837450 12.2244547440
O -0.0935704910 11.0710399440 6.3320443050
O -0.0729913930 13.2022165890 7.9497135450
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 3.4586590180 4.3883621040 16.3640317260
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 3.4210466080 2.2530959430 6.3226921620
O 3.4520201310 4.3907120040 7.9971981100
V 3.4383908820 7.2240438430 8.0589034300
V 5.2130208210 6.2043884370 10.4535659930
V 5.2150694990 6.2132804000 13.9040342330
V 3.4354706940 7.1996613600 16.3142489080
O 5.2138882710 6.7892283370 8.4676630140
O 3.4371625310 6.6485470290 10.0479824300
O 3.4369930530 6.6344298930 14.3195706520
O 5.2166500840 6.7855399770 15.9027603990
O 3.4164061760 8.7906271240 16.3149253960
O 5.2161837600 4.6237618400 13.8883004510
O 5.2105845450 4.6149736370 10.4682471670
O 5.2137039010 6.6796897290 12.1752518540
O 3.4405215470 6.7533305440 6.3324996010
O 3.4392006290 8.8159647050 8.0505780640
V 3.4486825220 11.6090956700 8.0346800910
V 5.2274268910 10.7152146170 10.4808303090
V 5.2293058100 10.5867341300 13.8923570260
V 3.4776461250 11.5966277010 16.2925296900
O 5.2238141340 11.2147555220 8.4548524080
O 3.4530970620 11.1571561510 10.0623623630
O 3.4594754130 11.0560539940 14.3077852690
O 5.2287077570 11.0907241550 15.9026493910
O 3.5691439660 13.1979384550 16.2810896290
O 5.2104040830 9.0018130510 13.7984679820
O 5.2208171230 9.1290443490 10.5114703700
O 5.2382398520 11.1900785380 12.2125094890
O 3.4467822900 11.1419700720 6.3122795530
O 3.4316912340 13.2174879710 7.9721515470
