&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 1.6985282280 11.5977751470 6.2397348160 1 0 1
C 4.5641238230 24.2714980200 8.8729573720
C 4.2478484550 25.3142095410 9.9411296050
C 2.3239726890 24.7682354480 8.8184085970
O 2.8780282820 25.7005670580 9.6291672620
H 4.2575553400 24.9106641520 10.9633643280
H 4.8783303960 26.2108382180 9.8903992450
H 5.0976720200 23.3926303760 9.2646549710
O 1.1607607040 24.7528901880 8.4826477480
O 3.2454986810 23.8494790940 8.4229155610
H 5.1023780790 24.6864443050 8.0058812790
C 5.0953694500 27.1602790500 4.1581111180
C 5.5445158690 26.2599206880 5.3098553110
C 3.2766796110 26.0753570640 5.0277458980
O 4.3578568950 25.4671876960 5.5887427410
H 6.3681894700 25.5851625800 5.0341072350
H 5.7960427330 26.8200932270 6.2266485680
H 5.3836697400 26.7564821140 3.1756431750
O 2.1328702220 25.7160017680 5.2023258250
O 3.6440955320 27.1271932700 4.2587928260
H 5.4221090820 28.2048775450 4.2571678550
C 1.4329658110 28.0522133420 7.4522616530
C 1.0284240460 28.3868956940 8.8912641610
C 3.3107713760 28.5226889560 8.6837352460
O 2.2656938350 28.8972111420 9.4644458800
H 0.2520941010 29.1628773580 8.9698064640
H 0.7239147850 27.4996095960 9.4693723470
H 1.1516740360 28.8342920610 6.7275272530
O 4.4747093750 28.6486475420 8.9961326670
O 2.8838311060 27.9942000630 7.5062058930
H 1.0710724230 27.0722214070 7.1139759620
C 3.0297662090 27.9526166960 0.8996690380
C 3.4810685470 29.4160648410 0.9042003260
C 5.3241104430 28.0686444400 0.7346891650
O 4.9246814500 29.3309219770 1.0516482730
H 3.2619346740 29.9276042960 -0.0465507060
H 3.0835695380 29.9951443540 1.7497568830
H 2.2760535520 27.7240766330 0.1333143150
O 6.4774378420 27.7149738400 0.6334447230
O 4.2578059100 27.2426830540 0.5746607610
H 2.6767942140 27.5922982410 1.8789645360
O 1.5027901720 15.6454702840 15.0921701910
C 1.2804753720 15.4767003620 13.7705426370
O 0.5980534050 14.5747442520 13.3135695810
C 3.3744414640 19.8665648000 13.8697465400
C 2.8435244130 18.8477360920 12.9993155930
C 2.7863950470 18.8631867000 11.5921077980
C 2.3392951110 17.7480401740 10.9053265730
C 1.9230448430 16.5758802100 11.5534422610
C 1.8942158260 16.5735696220 12.9662883830
C 2.3573222530 17.6953093760 13.6508012130
H 3.1187429490 19.7477631390 11.0495588970
H 2.3277251300 17.7661370560 9.8146494370
H 2.3431256370 17.6700401530 14.7425575450
H 0.9302275050 14.9769131550 15.5707739070
C 1.6075911040 15.4032591240 10.6617181310
O 1.9599089260 14.2501647470 10.8439344270
O 0.9638036640 15.8281876000 9.5585703990
H 0.7264688510 15.0382377180 8.9882141960
H 3.3228604160 19.5572591480 14.9174324220
C 3.9433375030 21.1006304890 13.7071073740
C 4.1124022880 21.8771466010 12.4514977590
C 4.4193276360 21.9613905770 14.7810349340
C 4.8170168920 23.2419061590 14.1555155520
O 4.6424165610 23.1262074050 12.7651902910
O 5.2637249730 24.2536950770 14.6349611690
O 3.8641271660 21.6146050040 11.2950082900
C 4.5153346990 21.8701810020 16.1446338850
C 4.3457051430 20.7718794160 17.0760369350
C 4.6600500450 19.4235715520 16.7937266290
C 4.4857288710 18.4340394210 17.7531606250
C 3.9107991640 21.0917608870 18.3777504840
C 3.7201278240 20.0978130030 19.3336630100
C 3.9929239380 18.7640826770 19.0217446720
H 4.7509553150 22.8331175620 16.6220491790
H 3.6779648160 22.1315903140 18.6257678450
H 3.3616573300 20.3793566100 20.3284763100
H 3.8470415100 17.9759469740 19.7655916550
H 4.7421737410 17.3970097690 17.5147211620
H 5.0928215010 19.1544068800 15.8280431790
O 5.2497424670 16.1473313240 14.7286257770
C 5.0267430680 15.8948504870 13.4090808710
O 4.3567490850 14.9531729340 13.0301982890
C 6.9920218220 20.3857644490 13.0022903910
C 6.4964780370 19.2371790090 12.2722996920
C 6.4009580030 19.0969732210 10.8709352290
C 5.9565218720 17.9091448840 10.3187138520
C 5.5641823150 16.8179225390 11.1074803380
C 5.6056811870 16.9441010420 12.5128055890
C 6.0872625190 18.1356406520 13.0574727160
H 6.6851203100 19.9325850020 10.2315803560
H 5.9146528970 17.8117813340 9.2326505800
H 6.1274651150 18.2181308890 14.1465855370
H 4.7773742200 15.4276885810 15.2257215220
C 5.1430628900 15.5834969160 10.3603296750
O 5.5681364670 14.4551710000 10.5358189370
O 4.2921374130 15.9322710290 9.3780290120
H 4.0400998850 15.1125355220 8.8465936100
H 6.9346571020 20.2196563370 14.0815071490
C 7.5270979370 21.6086849760 12.6788148310
C 7.6545826940 22.2119759980 11.3174432440
C 8.0349836710 22.6129750680 13.6054895890
C 8.4316267030 23.7886836660 12.7801125320
O 8.1793829900 23.4885038860 11.4327096360
O 8.9256290950 24.8389659220 13.0988095210
O 7.3731767930 21.7791195750 10.2217923370
C 8.1844216620 22.7832671060 14.9622396500
C 7.9911998450 21.9733397300 16.1434050470
C 8.0146318070 20.5610249350 16.2003989860
C 7.8297044740 19.8901204580 17.4012076390
C 7.8258342290 22.6779638340 17.3650552060
C 7.6041526180 22.0046997470 18.5599018730
C 7.5966302670 20.6073467580 18.5781068950
H 8.5010622130 23.8101842010 15.2029850370
H 7.8984315410 23.7694861600 17.3662522500
H 7.4897460140 22.5740085860 19.4858283050
H 7.4351567960 20.0771688050 19.5216449670
H 7.8805712040 18.7966776620 17.4235438790
H 8.2423253530 19.9830436450 15.3049577840
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 -0.1672097000 4.3884554860 16.3233573960
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 -0.1610166100 4.3896641460 8.0268208590
V -0.1144989760 7.6094217320 7.9977083760
V 1.6528839400 6.5857242520 10.4171264670
V 1.6582910500 6.5663385770 13.8659885790
V -0.1047146550 7.5843111500 16.2913630050
O 1.6535130830 7.1403298080 8.4090341810
O -0.1196613510 7.0517710620 9.9962248880
O -0.1133248450 7.0231668390 14.2955185760
O 1.6568876440 7.0914359880 15.8854240780
O -0.0241774160 9.1752705620 16.3680110750
O 1.6598122240 4.9815553010 13.8218632120
O 1.6496658810 5.0012605840 10.4479499600
O 1.6562148190 7.0855584450 12.1436509140
O -0.1308791620 7.0505477230 6.2906812260
O -0.0604741410 9.1989342350 7.8993804230
V -0.1001508110 12.3349403150 8.0103928980
V 1.6970012130 11.3149495920 10.3971368840
V 1.6809157590 11.2153082960 13.8697634860
V -0.1346842010 12.2926569270 16.2138384760
O 1.6944881500 11.8034224200 8.2842432400
O -0.0685438880 11.7750346800 9.9577208680
O -0.0945438360 11.6524452390 14.2849376050
O 1.6840596650 11.8612084660 15.9192109340
O -0.1940859350 13.8899098880 16.2640629440
O 1.7065971150 9.6295143220 13.8767261860
O 1.6981215910 9.7297961930 10.3642970150
O 1.6766977310 11.6817549270 12.1523372120
O -0.0718371450 11.8067628190 6.2540135390
O -0.0566918440 13.9299531190 7.9343956430
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 3.4608178550 4.3868511920 16.3438286620
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 3.4193281770 2.2625001770 6.3228973800
O 3.4560120590 4.3893781900 8.0087027280
V 3.4227221640 7.6001515900 7.9928202720
V 5.2067663460 6.6069893420 10.4190004020
V 5.2097430940 6.6023108270 13.8672339030
V 3.4201301450 7.5791471430 16.2957670880
O 5.2072522700 7.2136205200 8.4234954290
O 3.4270652130 7.0462377020 9.9934143340
O 3.4281413140 7.0252773980 14.2970896060
O 5.2109931580 7.2105557940 15.8655398020
O 3.3417054440 9.1687147350 16.3943364720
O 5.2077789010 5.0179561710 13.8290653890
O 5.2077369350 5.0229419240 10.4590677910
O 5.2068355710 7.1129827000 12.1429080040
O 3.4413975100 7.0297715640 6.2897073350
O 3.3711792590 9.1890221740 7.8765430360
V 3.4823761010 12.3374419580 8.0006493930
V 5.2465153600 11.3463442420 10.3964041300
V 5.2275466490 11.2202071720 13.8427484470
V 3.5065235770 12.3436380830 16.1921133670
O 5.2408452890 11.8729111940 8.3599850060
O 3.4621225390 11.7821115350 9.9643873620
O 3.4533137550 11.7105617640 14.2629305850
O 5.2325273440 11.7524464380 15.8599156390
O 3.6061359570 13.9313654920 16.1972395790
O 5.2015371990 9.6360358260 13.7877987010
O 5.2402880760 9.7618243700 10.3948648250
O 5.2502553390 11.7730883060 12.1414147600
O 3.4471733760 11.8482119450 6.2408816290
O 3.4414652320 13.9353664400 7.9260029530
