&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 3.9906841050 18.5977751470 3.0911335400 1 0 1
C 4.1795138830 23.6858000670 8.9039324040
C 3.9037862890 24.7737433690 9.9392195570
C 1.9349709400 24.1737195630 8.9263732430
O 2.5165919540 25.1345882190 9.6793692640
H 3.9724572950 24.4176582910 10.9762197050
H 4.5194566690 25.6742126270 9.8177785430
H 4.7200983190 22.8242334630 9.3221443030
O 0.7572776110 24.1377046940 8.6445306450
O 2.8454577780 23.2492849190 8.5175805620
H 4.6890859670 24.0589924990 8.0012832950
C 4.4827135050 26.8404105960 4.4309489270
C 4.9739695690 25.9145613660 5.5447684540
C 2.7350919630 25.5761626580 5.1949516390
O 3.8500456610 25.0122294370 5.7390897930
H 5.8574062870 25.3243377850 5.2572237020
H 5.1447770410 26.4431732260 6.4981160290
H 4.8334390660 26.5216749280 3.4381717920
O 1.6169072690 25.1336754720 5.3427030480
O 3.0370131640 26.6806026330 4.4790636440
H 4.7138351400 27.9009319890 4.6012722930
C 0.9438546610 27.4840904540 7.5531574480
C 0.5782402330 27.7651284950 9.0130395260
C 2.8526548780 27.9125551560 8.7526920850
O 1.8290137000 28.2629322730 9.5693129750
H -0.1998157170 28.5322943340 9.1404763220
H 0.2971532270 26.8540608050 9.5660573230
H 0.6473934920 28.2938707100 6.8656216950
O 4.0255751830 28.0273640920 9.0339995970
O 2.3943839140 27.4190937130 7.5701799480
H 0.5695375050 26.5182504400 7.1881227500
C 2.4374223460 27.3295527820 1.0227166320
C 2.9100261170 28.7826360510 1.0649701980
C 4.7258592800 27.4128330690 0.8276421310
O 4.3518807590 28.6636178130 1.2165126270
H 2.7056656000 29.3206880140 0.1255562800
H 2.5190473890 29.3491052830 1.9218316500
H 1.6495473210 27.1378645440 0.2805870750
O 5.8722109710 27.0434392900 0.7028084070
O 3.6427132400 26.6200156420 0.6224283250
H 2.1200687070 26.9387152490 2.0022789270
O 1.3672259320 15.3562804390 15.0548959890
C 0.9166050420 15.3812597270 13.7845474130
O 0.0623878240 14.6366753890 13.3419965930
C 2.9984976530 19.8188831700 13.8999514840
C 2.4882787850 18.7823995440 13.0329478980
C 2.5291477730 18.7487897860 11.6202700520
C 2.0822368760 17.6304168130 10.9375675170
C 1.6161095480 16.4769826000 11.5870845110
C 1.5287062960 16.5002484660 12.9947888730
C 1.9342907690 17.6467009320 13.6781172810
H 2.9329002220 19.6045687060 11.0771898920
H 2.1264119750 17.6148743630 9.8463518260
H 1.7973691910 17.6483069750 14.7688825400
H 0.8611801150 14.6238031450 15.5457043290
C 1.3510622940 15.2497045610 10.7491614220
O 1.7506093360 14.1394171760 11.0387818710
O 0.7030205370 15.5683012670 9.6141483670
H 0.5213746890 14.7254129360 9.0887395950
H 2.7188252100 19.6542173490 14.9529363320
C 3.7479922000 20.9673687310 13.7608880840
C 4.1425566210 21.6643708640 12.5179150650
C 4.1593582860 21.8246944520 14.8576598320
C 4.6638054790 23.0793629600 14.2485124720
O 4.6865606350 22.9064417090 12.8523534760
O 5.0656088940 24.0944875070 14.7537337080
O 4.0441525380 21.3447758350 11.3520109950
C 4.1728510320 21.7012278270 16.2211463730
C 3.9937255940 20.5247779860 17.0620486890
C 4.5185383170 19.2567487790 16.7233879890
C 4.3771622020 18.1484184820 17.5581904530
C 3.3836898760 20.6498667200 18.3193264790
C 3.2334327030 19.5417530920 19.1551719530
C 3.7022700670 18.2820798240 18.7770573550
H 4.3693427010 22.6399195330 16.7580515170
H 3.0040970740 21.6237490550 18.6427772490
H 2.7406164170 19.6798540600 20.1219517010
H 3.5911006410 17.4160904090 19.4378578600
H 4.8358730990 17.1890651400 17.2918536170
H 5.2030215040 19.2147028340 15.8631730240
O 4.4723200370 16.0717102180 14.7576083680
C 4.5594930020 15.6199484000 13.4277427960
O 4.0681681740 14.5743608720 13.0960978310
C 6.6811646970 20.0246062290 13.1652739080
C 6.1655436050 18.9219395320 12.3819797200
C 6.0631082000 18.8218000060 10.9775265560
C 5.6077717720 17.6506331260 10.3928083510
C 5.1805229050 16.5438239730 11.1405631850
C 5.1881052010 16.6489278740 12.5486058980
C 5.7177049760 17.8092158090 13.1215961880
H 6.3686907230 19.6677187970 10.3631328230
H 5.5781677530 17.5776211790 9.3034825970
H 5.9009320320 17.8146801380 14.2049164860
H 4.0470792710 15.3189479880 15.2623819110
C 4.8229341670 15.2983430490 10.3678186330
O 5.3118835890 14.2058144930 10.5701897350
O 3.9800785650 15.5957968870 9.3621759650
H 3.7892305540 14.7388876260 8.8423157070
H 6.5424638440 19.8526320360 14.2367896690
C 7.3245624140 21.2052501800 12.9070121650
C 7.6669308140 21.7697423210 11.5713437330
C 7.7873204070 22.1796288330 13.8865273920
C 8.3468009280 23.3192435080 13.1129430060
O 8.2602337180 23.0131085400 11.7440876630
O 8.8699263490 24.3368172410 13.4875166880
O 7.5311068160 21.3164297000 10.4572132230
C 7.8330290050 22.3282670580 15.2499180990
C 7.5771798550 21.4814514100 16.3990335110
C 7.6666007910 20.0725381850 16.4183294790
C 7.4838758890 19.3544846200 17.5937080610
C 7.3199120570 22.1360927000 17.6275743140
C 7.0836932970 21.4138884440 18.7935754990
C 7.1620474420 20.0201447310 18.7779956640
H 8.1528513310 23.3411855660 15.5382749910
H 7.3357206390 23.2291100270 17.6637518680
H 6.9009416270 21.9507732090 19.7270342770
H 6.9933249120 19.4509848720 19.6967510580
H 7.5948199450 18.2648774740 17.5887522170
H 7.9195739610 19.5339095790 15.5044011450
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 -0.1593490740 4.3895533080 16.3340968510
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 -0.1523593360 4.3910193270 8.0229097590
V -0.1142110080 7.3382924660 8.0384864110
V 1.6623287400 6.3207402380 10.4457165080
V 1.6628026670 6.3100247350 13.8931662130
V -0.1109535410 7.3231203410 16.3031420890
O 1.6635231840 6.9048798080 8.4516888700
O -0.1142080050 6.7616253100 10.0317334640
O -0.1125032580 6.7496914710 14.3084988990
O 1.6635731960 6.8774583040 15.8919976780
O -0.1037795280 8.9129788210 16.3214407420
O 1.6601142800 4.7220962510 13.8614088800
O 1.6615011160 4.7329803220 10.4710848490
O 1.6621703010 6.8082339790 12.1704774270
O -0.1141278180 6.8430733710 6.3160580160
O -0.1170030530 8.9283439660 8.0105437680
V -0.0783109950 11.8523204440 8.0447627480
V 1.6896437900 10.8566845520 10.4563235490
V 1.6986879520 10.8219573450 13.8948631250
V -0.0712451490 11.8717274440 16.2916914700
O 1.6898735220 11.3764270700 8.4285114000
O -0.0832341420 11.3173709100 10.0323820120
O -0.0744726660 11.2865124250 14.3047985300
O 1.7030193400 11.4622069660 15.8792382430
O -0.0568372050 13.4839732210 16.3095206270
O 1.7013586060 9.2360451830 13.8634784670
O 1.6865838260 9.2714196610 10.4902191210
O 1.6912647730 11.3477533920 12.1864204270
O -0.0881139900 11.4070566390 6.3006852470
O -0.0274760510 13.4574399280 8.0481341240
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 3.4580387150 4.3879174750 16.3547554740
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 3.4210610210 2.2583476540 6.3228337100
O 3.4523781790 4.3903566060 8.0020124050
V 3.4412839230 7.3415905000 8.0382998470
V 5.2149284500 6.3192709180 10.4462752920
V 5.2166151720 6.3117876050 13.8927468380
V 3.4410268020 7.3212204920 16.3027125320
O 5.2156680260 6.9023048370 8.4537130590
O 3.4393640140 6.7627966150 10.0317570500
O 3.4400192940 6.7461848800 14.3095310290
O 5.2181152290 6.8887435820 15.8883629430
O 3.4399987710 8.9097309650 16.3189917310
O 5.2158478470 4.7242510220 13.8621346640
O 5.2125398260 4.7319088330 10.4727401160
O 5.2153773460 6.8104936470 12.1700847860
O 3.4406461410 6.8455738800 6.3177732370
O 3.4481950300 8.9325797220 8.0092292260
V 3.4560934590 11.8394645510 8.0208836920
V 5.2381280530 10.8861276280 10.4537781030
V 5.2522752900 10.8414289630 13.8841352190
V 3.4888504630 11.9121721880 16.2652383400
O 5.2377251490 11.4461359090 8.4399816800
O 3.4588431410 11.3191677510 10.0340719950
O 3.4747288180 11.3035325730 14.2971234060
O 5.2577357630 11.4498810190 15.8730314810
O 3.5146105490 13.5157889670 16.2548196010
O 5.2420602970 9.2565714890 13.8319464660
O 5.2359770810 9.3011920400 10.4960787260
O 5.2512953480 11.3925126320 12.1791803830
O 3.4793195930 11.4241073370 6.2822652120
O 3.4071757120 13.4486478980 8.0046005970
