&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 1.4421665240 10.5977751470 6.7066020290 1 0 1
C 4.2634647010 23.3440717340 8.5818685400
C 4.3364489210 24.7422036220 9.1909306510
C 2.1766892250 24.2984117550 8.5422135540
O 3.0219690740 25.2976421790 8.8928081710
H 4.4632805670 24.7382725620 10.2839332870
H 5.0954758090 25.3881455280 8.7292574770
H 4.6702227020 22.5600852190 9.2358932920
O 0.9893428150 24.4436583610 8.3564444180
O 2.8361268660 23.1138338920 8.4292876450
H 4.7285384170 23.2937698700 7.5838939980
C 5.0044895420 26.6027005770 3.9728928750
C 5.5121284920 25.7438096670 5.1400800920
C 3.2576971900 25.4178915780 4.8648899430
O 4.3632225430 24.9247804870 5.4853450270
H 6.3441417750 25.0825506900 4.8554184130
H 5.7779318300 26.3353738420 6.0321001650
H 5.3768545180 26.2563316610 2.9977086640
O 2.1349482600 25.0087545160 5.0748604620
O 3.5644541920 26.4090682160 4.0047213770
H 5.2027300150 27.6763330200 4.1039760200
C 1.5857636640 27.9315022570 6.6287029580
C 1.1259511950 27.9446742610 8.0873883830
C 3.4112626710 28.0933457190 8.0053952800
O 2.3355837450 28.3462614580 8.7938302490
H 0.3272875770 28.6707571300 8.3022544950
H 0.8335007520 26.9447384920 8.4488501590
H 1.3781231820 28.8768478510 6.0988768810
O 4.5632169880 28.1475917900 8.3729385680
O 3.0265356270 27.7819647460 6.7357216030
H 1.2007949260 27.0783389810 6.0528370900
C 2.7919854240 27.1789215760 0.4586484120
C 3.2792458580 28.6254766870 0.3653662780
C 5.0912688220 27.2294523860 0.4133194020
O 4.7058353130 28.5186650770 0.6267176840
H 3.1452269790 29.0522362540 -0.6412944200
H 2.8385201660 29.2882623250 1.1237982870
H 2.0571503920 26.9033413690 -0.3118035020
O 6.2390488820 26.8456045080 0.4054556270
O 4.0141349250 26.4206269800 0.2336101190
H 2.3978734020 26.9022037900 1.4490153270
O 2.1559739750 15.0934972600 15.1045904390
C 1.8032843410 14.7782778440 13.8421954500
O 1.3963276170 13.6746311240 13.5142174980
C 3.1612042320 19.3998713580 13.7666966780
C 2.6392062800 18.3593061900 12.9174046390
C 2.4014652470 18.3964865970 11.5322428230
C 1.9701967130 17.2506865410 10.8894527320
C 1.7739696670 16.0205001780 11.5466906350
C 1.9768401650 15.9732475470 12.9489817990
C 2.3777970980 17.1475441150 13.5858508060
H 2.5735721570 19.3160226380 10.9717343240
H 1.7986395340 17.2874922180 9.8128780200
H 2.5304985940 17.1161477890 14.6654539350
H 2.2907755500 14.2624656050 15.6340366000
C 1.4313106120 14.8702977450 10.6361515530
O 1.8187576620 13.7174341650 10.7462260030
O 0.6945855560 15.3153706500 9.6030567330
H 0.4556984960 14.5475953930 9.0020772610
H 3.1709503180 19.0813346020 14.8122066200
C 3.6910584660 20.6456106420 13.5917305890
C 3.8223990880 21.4202790090 12.3338429220
C 4.1966164090 21.5021164050 14.6548650520
C 4.5958436430 22.7761923100 14.0151744660
O 4.3778803410 22.6625259310 12.6291739520
O 5.0794404540 23.7764213960 14.4812871530
O 3.5311430530 21.1489227080 11.1895478120
C 4.3146206610 21.3930013190 16.0137960470
C 4.1417737760 20.2651764420 16.9165028730
C 4.5188156260 18.9397948190 16.6068964260
C 4.3233970170 17.9061494290 17.5164484980
C 3.6304294300 20.5198136640 18.2019510880
C 3.4278225610 19.4850571450 19.1123842910
C 3.7546629850 18.1713198520 18.7677242360
H 4.5655866790 22.3428785340 16.5085487430
H 3.3326026130 21.5368204930 18.4706593770
H 3.0089270520 19.7165081610 20.0966762430
H 3.5822403130 17.3517108760 19.4723711920
H 4.6188566350 16.8859847020 17.2503616400
H 5.0103278020 18.7256207760 15.6553183310
O 6.1621496680 15.4954385900 14.5496457820
C 5.3973387430 15.3313126340 13.4433147260
O 4.6297765470 14.3998698590 13.2891319120
C 6.7801788930 19.9790056670 12.9638905060
C 6.2565071370 18.8435557810 12.2317193150
C 5.9523975750 18.7573703900 10.8575902280
C 5.5016504650 17.5602941560 10.3254485640
C 5.3209426790 16.4016391450 11.1015292490
C 5.6062183110 16.4693756550 12.4829032130
C 6.0595553450 17.6804181120 13.0059262290
H 6.0790930320 19.6335094840 10.2210593490
H 5.2942192780 17.5060098260 9.2557103880
H 6.2861387180 17.7186971210 14.0743126230
H 6.0783884010 14.6890794130 15.1315252680
C 4.9229087080 15.1514454150 10.3685693040
O 5.3426552110 14.0282783900 10.5928977600
O 4.0879741710 15.4541796850 9.3544936360
H 3.8791702440 14.6173185160 8.8361007880
H 6.8089468040 19.7712069180 14.0362201340
C 7.2817385170 21.2148500650 12.6547115450
C 7.3620268510 21.8529292600 11.3065397320
C 7.8300934660 22.1844401500 13.5927301090
C 8.2290127710 23.3693360010 12.7826497730
O 7.9231970050 23.1115519780 11.4348845540
O 8.7594180610 24.3966373160 13.1142401390
O 7.0213542250 21.4453116120 10.2177252070
C 7.9940691940 22.3222209280 14.9509503400
C 7.7752350160 21.4949027370 16.1203546130
C 7.8137209040 20.0830107260 16.1687925430
C 7.5899248670 19.3996482330 17.3570025910
C 7.5632579220 22.1852930630 17.3428173910
C 7.3071338230 21.5002996510 18.5249871200
C 7.3074202860 20.1029065750 18.5314977610
H 8.3374297150 23.3351378440 15.2123020790
H 7.6249632150 23.2767510160 17.3564658460
H 7.1593531520 22.0588976860 19.4533564200
H 7.1115034680 19.5620014990 19.4626843140
H 7.6510783370 18.3069134340 17.3715871880
H 8.0884269800 19.5133264850 15.2802234590
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 -0.1692096870 4.3908773360 16.3133063160
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 -0.1650024680 4.3928366400 8.0301988840
V -0.0943541850 7.2419800300 7.9784366620
V 1.6492426650 6.2894203290 10.4278791450
V 1.6437537750 6.3005305500 13.8546194530
V -0.1167646930 7.2495061340 16.2857317370
O 1.6527103830 6.7313014090 8.3921793810
O -0.1139292900 6.7564413900 9.9927079360
O -0.1246105170 6.7576217540 14.2827025300
O 1.6462102840 6.7685692910 15.8810806890
O -0.0211613490 8.8403357290 16.4210664690
O 1.6383027200 4.7145447640 13.7981012700
O 1.6395348710 4.7042943600 10.5030613740
O 1.6495643110 6.8229441250 12.1381215630
O -0.1474897160 6.6990427710 6.2829309470
O 0.0727168660 8.8379178450 7.8190705370
V -0.2527273090 11.8850532610 8.0232984170
V 1.5471860900 10.8902836220 10.4105377980
V 1.5516360160 10.8531990850 13.8765807020
V -0.2628672820 11.7678418170 16.2570925620
O 1.5319830480 11.3708118060 8.3794050190
O -0.2346398340 11.3646163650 9.9923294540
O -0.2550399300 11.2531468200 14.2832047590
O 1.5421948790 11.3820856710 15.8721062460
O -0.4000443850 13.3582385500 16.2731600770
O 1.5557325920 9.2654211630 13.8808824100
O 1.5281475570 9.3033034330 10.3772343310
O 1.5584708360 11.2667156710 12.1440443740
O -0.1157427540 11.3068222280 6.3038516880
O -0.2583924530 13.4800292590 7.9144696470
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 3.4628698850 4.3892879680 16.3402483320
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 3.4195867390 2.2639097890 6.3238790460
O 3.4628452000 4.3927112690 8.0046991940
V 3.4069039040 7.2604730800 8.0034499810
V 5.2099442410 6.3375368150 10.4145929820
V 5.1983338430 6.3412729150 13.8588488220
V 3.4026674290 7.2750826070 16.2744268710
O 5.2114147930 6.9547148430 8.4171066400
O 3.4203090840 6.7392065330 9.9991888890
O 3.4128865530 6.7495559870 14.2763799980
O 5.1961421510 6.9169880900 15.8578766630
O 3.2982941620 8.8698889380 16.3320555140
O 5.2012318830 4.7548937240 13.8309524910
O 5.2167122530 4.7511478510 10.4494954340
O 5.2068862530 6.8312910790 12.1321628700
O 3.4404657780 6.7792977420 6.2819320730
O 3.2572022510 8.8543528970 7.9508796020
V 3.3394950490 11.8049333770 8.0129639520
V 5.1137892640 10.8800691740 10.4206747000
V 5.1044870120 10.7611285590 13.8602286170
V 3.3563450000 11.6654176010 16.2998742110
O 5.1103905230 11.3657814290 8.3449970960
O 3.3395240290 11.3069313750 9.9705647700
O 3.3539639210 11.2459716870 14.3021825120
O 5.1156745540 11.1596566530 15.9440758720
O 3.4685792340 13.2495664230 16.4442397930
O 5.1194607110 9.1747798520 13.7851982360
O 5.1473832080 9.2932879100 10.4155805890
O 5.0952998390 11.3140841790 12.1541703740
O 3.1780855610 11.1437454810 6.3259265840
O 3.3408324870 13.3950869090 7.8402336230
