&CONTROL
    calculation   = "relax"
    forc_conv_thr =  1.00000e-03
    nstep         = 200
    pseudo_dir    = "~/pseudopotentials"
    verbosity     = "low"
/

&SYSTEM
    a                         =  10.65963842e+00
    b                         =  33.55465098e+00
    c                         =  11.714943242e+00
    constrained_magnetization = "none"
    degauss                   =  2.00000e-02
    ecutrho                   =  320.D0
    ecutwfc                   =  40 
    ibrav                     = 8
    nat                       = 252
    nosym                     = .FALSE.
    nspin                     = 1
    ntyp                      = 4
    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

ATOMIC_POSITIONS {angstrom}     
O          2.85788       15.33605       14.54950
C          2.05979       15.06012       13.50150
O          1.56679       13.97009       13.27584
C          1.30966       19.85580       13.79768
C          1.36483       18.74601       12.98645
C          0.95578       18.87506       11.53663
C          1.11898       17.61199       10.77140
C          1.45317       16.40583       11.30985
C          1.77531       16.32542       12.73160
C          1.70636       17.46841       13.49461
H         -0.15194       18.96519       11.60848
H          0.84529       17.63932        9.71755
H          1.94103       17.39777       14.55886
H          3.02532       14.50112       15.08315
C          1.51737       15.22630       10.37104
O          2.12509       14.19395       10.58523
O          0.83859       15.48663        9.23469
H          0.78466       14.65388        8.68323
H          1.46697       19.79510       14.87809
C          1.14241       21.11477       13.17536
C          1.22425       21.34193       11.82600
C          1.45562       22.79972       11.67384
C          1.07260       22.42102       13.88342
C          1.42459       20.21850       10.83187
C          0.98957       20.44023        9.37960
C          1.45139       19.56779        8.37519
C          1.22869       19.83677        7.02729
C          0.31547       21.59990        8.96861
C          0.14919       21.89996        7.61756
C          0.59942       21.02072        6.63566
O          1.24599       23.41706       12.93874
O          0.89274       22.63497       15.05624
O          1.82729       23.45818       10.73688
H          2.52447       20.15414       10.71659
H          2.06484       18.69962        8.62769
C          1.60987       19.13718        6.27738
H          0.47323       21.26944        5.57709
H         -0.35196       22.82942        7.33749
H         -0.07971       22.30773        9.69517
O          6.41764       15.32272       14.54075
C          5.61264       15.04420       13.49838
O          5.11107       13.95598       13.28367
C          4.85897       19.83405       13.79703
C          4.90917       18.72715       12.98159
C          4.50063       18.86155       11.53200
C          4.66567       17.59848       10.76669
C          5.00780       16.39259       11.30144
C          5.32869       16.30780       12.72362
C          5.25324       17.44923       13.48793
H          3.39285       18.95837       11.59800
H          4.39036       17.62532        9.71355
H          5.48456       17.37667       14.55275
H          6.58061       14.49242       15.08319
C          5.07667       15.21618       10.36009
O          5.66307       14.17405       10.58696
O          4.42830       15.48828        9.20911
H          4.36536       14.65366        8.66159
H          5.01502       19.76755       14.87766
C          4.69799       21.09580       13.17946
C          4.78074       21.32666       11.83062
C          5.01861       22.78353       11.68357
C          4.63524       22.39989       13.89305
C          4.97986       20.20487       10.83265
C          4.54773       20.43024        9.38007
C          5.00306       19.55403        8.37586
C          4.78269       19.82427        7.02787
C          3.88290       21.59517        8.96871
C          3.71926       21.89653        7.61756
C          4.16153       21.01260        6.63594
O          4.81115       23.39819       12.95204
O          4.45771       22.60916       15.06743
O          5.39376       23.44442       10.74986
H          6.08048       20.13702       10.72322
H          5.61044       18.68166        8.62897
C          5.15920       19.12163        6.27809
H          4.03688       21.26168        5.57706
H          3.22464       22.82980        7.33738
H          3.49385       22.30618        9.69568
O          9.97893       15.30772       14.54075
C          9.17242       15.02038       13.50267
O          8.67505       13.92868       13.29489
C          8.41412       19.80447       13.80157
C          8.46566       18.70023       12.98263
C          8.05357       18.83654       11.53438
C          8.21933       17.57324       10.76881
C          8.56170       16.36641       11.30275
C          8.88383       16.28091       12.72421
C          8.81247       17.42323       13.48708
H          6.94540       18.92962       11.60618
H          7.94167       17.59765        9.71633
H          9.04633       17.35160       14.55127
H         10.15366       14.47956       15.08358
C          8.62319       15.18888       10.36188
O          9.19749       14.14019       10.59058
O          7.98266       15.46834        9.20864
H          7.91242       14.63539        8.65933
H          8.56956       19.73658       14.88231
C          8.24871       21.06653       13.18750
C          8.32191       21.30298       11.83884
C          8.55449       22.76069       11.69572
C          8.18583       22.36644       13.90701
C          8.52497       20.18499       10.83749
C          8.09964       20.40988        9.38394
C          8.56545       19.53399        8.38473
C          8.35142       19.79921        7.03511
C          7.43254       21.57126        8.96703
C          7.27768       21.86950        7.61428
C          7.72868       20.98470        6.63755
O          8.35279       23.36950       12.96907
O          8.01629       22.56910       15.08375
O          8.92462       23.42551       10.76293
H          9.62569       20.12398       10.72764
H          9.17571       18.66596        8.64430
C          8.73568       19.09642        6.28945
H          7.61065       21.23101        5.57755
H          6.78029       22.79937        7.32835
H          7.03745       22.28182        9.69090
V          0.01677        2.91278        7.85955
V          1.79219        1.90632       10.25449
V          1.78874        1.90391       13.73940
V          0.01262        2.90995       16.13341
O          1.79254        2.38817        8.22729
O          0.01583        2.41166        9.83535
O          0.01239        2.40801       14.15895
O          1.78899        2.38456       15.76703
O          0.01325        4.49472       16.19083
O          1.78854        0.32803       13.74051
O          1.79139        0.33032       10.25252
O          1.79044        2.35605       11.99737
O          0.01387        2.36761        6.13988
O          0.01881        4.49754        7.79614
V          0.02852        7.35785        7.85991
V          1.80254        6.37636       10.25141
V          1.79813        6.37835       13.71283
V          0.02301        7.36598       16.10016
O          1.80370        6.86473        8.24968
O          0.02670        6.86827        9.85653
O          0.02260        6.87454       14.10553
O          1.79914        6.87286       15.71050
O          0.02421        8.95413       16.10783
O          1.79465        4.79353       13.68739
O          1.80076        4.79147       10.28484
O          1.80099        6.85014       11.98184
O          0.02470        6.91353        6.12076
O          0.03324        8.94525        7.84949
V          0.05813       11.76417        7.82819
V          1.82896       10.85772       10.23832
V          1.80141       10.87425       13.67405
V          0.02988       11.74206       16.10441
O          1.83003       11.30657        8.22812
O          0.05323       11.36181        9.83324
O          0.02653       11.36468       14.08878
O          1.80705       11.28930       15.69600
O          0.02902       13.33949       16.19050
O          1.80092        9.29027       13.62239
O          1.82565        9.27364       10.29570
O          1.81655       11.36230       11.95094
O          0.04193       11.24821        6.10859
O          0.07502       13.35729        7.72907
V          3.57003        2.91138        7.85955
V          5.34577        1.90443       10.25429
V          5.34192        1.90388       13.74044
V          3.56537        2.91016       16.13352
O          5.34586        2.38694        8.22701
O          3.56926        2.40944        9.83517
O          3.56555        2.40864       14.15919
O          5.34227        2.38637       15.76750
O          3.56490        4.49502       16.19150
O          5.34121        0.32798       13.74477
O          5.34649        0.32840       10.25119
O          5.34359        2.35298       11.99748
O          3.56675        2.36694        6.13964
O          3.57213        4.49628        7.79655
V          3.58113        7.35799        7.85950
V          5.35586        6.37484       10.25037
V          5.35173        6.37592       13.71274
V          3.57629        7.36386       16.10001
O          5.35683        6.86580        8.24908
O          3.57998        6.86711        9.85617
O          3.57580        6.87029       14.10548
O          5.35229        6.87022       15.71094
O          3.57799        8.95179       16.10734
O          5.35064        4.79110       13.68799
O          5.35533        4.79001       10.28186
O          5.35455        6.84648       11.98154
O          3.57736        6.91233        6.12101
O          3.58354        8.94524        7.84802
V          3.61235       11.76426        7.82591
V          5.38082       10.85695       10.23977
V          5.35382       10.87547       13.67561
V          3.58096       11.74683       16.10104
O          5.38158       11.30026        8.22636
O          3.60618       11.36261        9.83412
O          3.57829       11.36707       14.08632
O          5.35830       11.29400       15.69619
O          3.57443       13.34436       16.18357
O          5.35016        9.29144       13.62526
O          5.37449        9.27314       10.29924
O          5.37258       11.36120       11.95225
O          3.59205       11.25222        6.10577
O          3.63440       13.35720        7.72640
V          7.12289        2.91181        7.85967
V          8.89907        1.90591       10.25423
V          8.89504        1.90376       13.73985
V          7.11934        2.90990       16.13386
O          8.89915        2.38892        8.22734
O          7.12225        2.40978        9.83517
O          7.11894        2.40866       14.15947
O          8.89576        2.38476       15.76732
O          7.12108        4.49478       16.19195
O          8.89410        0.32786       13.74248
O          8.90034        0.32991       10.25099
O          8.89639        2.35467       11.99740
O          7.12051        2.36664        6.13996
O          7.12386        4.49670        7.79622
V          7.13465        7.35837        7.85958
V          8.90892        6.37704       10.25129
V          8.90525        6.38002       13.71296
V          7.12856        7.36451       16.09983
O          8.91012        6.86588        8.24977
O          7.13272        6.86809        9.85614
O          7.12830        6.87162       14.10559
O          8.90572        6.87445       15.71046
O          7.12703        8.95237       16.10666
O          8.90524        4.79521       13.68850
O          8.90771        4.79217       10.28482
O          8.90722        6.85126       11.98171
O          7.13163        6.91311        6.12103
O          7.13804        8.94572        7.84882
V          7.16352       11.75853        7.82466
V          8.93471       10.85756       10.23800
V          8.90742       10.87570       13.67690
V          7.13439       11.74551       16.10261
O          8.93564       11.30402        8.22639
O          7.15834       11.35791        9.83236
O          7.13161       11.36531       14.08996
O          8.91311       11.29401       15.69841
O          7.12774       13.34264       16.19217
O          8.90322        9.29144       13.63033
O          8.93364        9.27329       10.29099
O          8.92373       11.35481       11.95200
O          7.14558       11.24462        6.10544
O          7.17954       13.35162        7.72149
H          5.25713       18.06958        6.37497
H          8.84849       17.88396        6.40623
H          1.70878       18.07567        6.36419
H          9.48730       19.69370        5.71405
H          5.86763       19.70678        5.72060
H          7.93176       20.00964        5.84486
H          1.98457       19.85099        5.60177
H          1.09329       20.25374        5.56015
H          4.58584       19.87366        5.86445
