&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        3.026548250  15.414984035  14.850334483
C        2.274791786  15.112238309  13.766273010
O        1.748542900  14.029454991  13.591930749
C        2.497551943  20.003862017  13.469957301
C        2.250380157  18.782683065  12.731555633
C        1.856438800  18.701786223  11.382816278
C        1.631261229  17.469391142  10.798103644
C        1.781359906  16.255143677  11.490541686
C        2.150507126  16.310643666  12.858527552
C        2.354288313  17.566431267  13.441616362
H        1.728592343  19.602619317  10.788692088
H        1.336837560  17.428178875   9.749004348
H        2.597700615  17.601394982  14.506305140
H        3.129842966  14.580020925  15.396844211
C        1.590736276  15.001544588  10.672213972
O        2.114085229  13.922029834  10.874241196
O        0.795612827  15.262777126   9.610513007
H        0.670713816  14.426026348   9.077783686
H        2.530882875  19.831637076  14.550045780
C        2.723853483  21.310125976  13.103682399
C        3.062542711  21.784045343  11.725625057
C        2.817138178  22.485406847  13.961415061
C        3.258512775  23.610996774  13.086086829
O        3.378577207  23.132268580  11.768627327
O        3.515181490  24.756029607  13.348558611
O        3.154870250  21.186921819  10.674294470
C        2.598533660  22.872486139  15.263469607
C        2.173669251  22.304109078  16.520462070
C        1.750135623  20.981419657  16.764381016
C        1.381451486  20.585000848  18.044044336
C        2.185915545  23.199259279  17.626423668
C        1.832626785  22.811003475  18.919207082
C        1.416333726  21.482078364  19.112894091
H        2.820582217  23.945726257  15.360699125
H        2.484556607  24.238573140  17.444278582
C        1.890905017  23.763987279  20.079393562
H        1.115767428  21.157979541  20.115223400
H        1.043366102  19.559562998  18.214086472
H        1.674775011  20.261680415  15.950816367
O        6.678470657  15.215412167  14.718483692
C        5.881956925  14.966988995  13.655112870
O        5.281731153  13.918846558  13.495745726
C        6.367836327  19.889017250  13.592566464
C        5.857180755  18.665079707  12.847827987
C        5.240575334  18.692476324  11.596668506
C        4.997342365  17.502280196  10.916289819
C        5.256534062  16.239341852  11.470364598
C        5.770294790  16.196216273  12.789602037
C        6.118903427  17.407250266  13.402520296
H        4.962380584  19.628430339  11.112832860
H        4.589247305  17.548594151   9.905494547
H        6.605322652  17.341505237  14.376694664
H        6.742953469  14.388597757  15.279625318
C        5.051444301  15.039289041  10.583266521
O        5.544575003  13.937200125  10.744652604
O        4.292929929  15.361360674   9.508593015
H        4.150015705  14.533281287   8.966023693
C        6.338254445  21.223578887  12.907322964
C        6.698542142  21.557286099  11.519270330
C        6.315173711  22.399553577  13.613481116
C        6.639924884  23.518111264  12.688880879
O        6.829877145  22.961404111  11.418356570
O        6.790824131  24.688218638  12.914293394
O        6.919882834  20.868022724  10.546842416
C        6.105299983  22.522975893  15.002985818
C        5.828135794  21.387785730  15.735759133
C        5.987286759  20.001979271  15.140010962
C        5.038512741  19.019551203  15.755417461
C        5.487849504  21.445347292  17.113927937
C        4.983926225  20.358109244  17.795669175
C        4.630060861  19.180537978  17.037389322
H        6.122564862  23.514286898  15.465425392
H        5.598159659  22.403161180  17.632086784
C        4.760933281  20.381071489  19.268276971
H        4.026907369  18.402983253  17.517959196
H        4.790590490  18.106146162  15.212683739
H        6.936869552  19.716402418  15.662474073
H        7.461512376  19.690667031  13.622152101
O       10.018037835  15.226662975  14.731679788
C        9.361141657  14.884707962  13.604158325
O        8.878275514  13.783466132  13.411210816
C        9.664712870  19.740149664  13.339636317
C        9.421543962  18.543414521  12.561483115
C        9.008581503  18.487378695  11.216793823
C        8.753002709  17.263503675  10.630400110
C        8.882266764  16.039342790  11.315677896
C        9.267029856  16.073745148  12.677886213
C        9.513102134  17.322750738  13.257763402
H        8.876095828  19.398842731  10.639735025
H        8.444206695  17.236546092   9.585122109
H        9.785906429  17.342202909  14.314735125
H       10.139309595  14.410519502  15.301340765
C        8.639160479  14.807441653  10.480828710
O        9.130846185  13.705301786  10.657279345
O        7.849134433  15.124842875   9.440993621
H        7.667272578  14.308467229   8.886697375
H        9.730387420  19.516670025  14.407250329
C        9.837965729  21.068716338  13.039666765
C       10.167715193  21.614922432  11.691958124
C        9.909515725  22.192609161  13.964153922
C       10.352880892  23.367402308  13.154729220
O       10.475004209  22.964411875  11.811251678
O       10.609840662  24.496008418  13.479693335
O       10.265991540  21.075053982  10.611867791
C        9.630512125  22.492483912  15.276046861
C        9.180603833  21.841338552  16.491291863
C        9.039191978  20.459994423  16.747669293
C        8.662648496  20.006414189  18.010184149
C        8.899270223  22.723631169  17.566210826
C        8.509694055  22.287313542  18.832025572
C        8.409155326  20.902262515  19.047511174
H        9.793284780  23.567172185  15.445013274
H        8.997267108  23.801630853  17.391814845
C        8.212829517  23.261852504  19.935718230
H        8.134565577  20.539229116  20.042452724
H        8.591081115  18.929318028  18.190652309
H        9.282942060  19.719118313  15.987875861
V       -0.011284752   2.750332308   7.938083514
V        1.763725062   1.738849468  10.330257625
V        1.764541202   1.735426137  13.820310242
V       -0.011820130   2.749767844  16.211051577
O        1.763916167   2.221566111   8.303908673
O       -0.010907205   2.250340637   9.915470698
O       -0.011445918   2.243012303  14.234911864
O        1.764171157   2.223191504  15.844976954
O       -0.011746254   4.334010863  16.272448558
O        1.764583473   0.158847226  13.829675418
O        1.759919193   0.161805706  10.318009652
O        1.765633860   2.178623097  12.075771841
O       -0.014266257   2.206390194   6.216930836
O       -0.009974445   4.334632555   7.879559737
V        0.007230114   7.213819319   7.976583117
V        1.779771277   6.222089175  10.364124771
V        1.778197650   6.229266257  13.827242461
V        0.003612132   7.219411067  16.216375344
O        1.781363244   6.714921172   8.364940092
O        0.005931146   6.722382773   9.971829879
O        0.003164005   6.725797829  14.220393520
O        1.779188942   6.723383418  15.827731685
O        0.010337172   8.806596350  16.231613394
O        1.776811709   4.644028010  13.799499370
O        1.776416276   4.636955195  10.390291569
O        1.778948681   6.695792671  12.094697726
O       -0.000246370   6.765979749   6.237136888
O        0.015715044   8.799990653   7.972240229
V        0.040578185  11.638238667   7.992051088
V        1.816204900  10.742739865  10.410604965
V        1.797234319  10.738407776  13.841161379
V        0.020377614  11.609676715  16.269459164
O        1.814931807  11.172904358   8.389087393
O        0.042036613  11.228190326   9.988910933
O        0.024011323  11.230786498  14.253015985
O        1.800007836  11.160320442  15.861925017
O        0.003835749  13.203787504  16.363253274
O        1.799133204   9.154206287  13.775245169
O        1.819079166   9.158670579  10.470880666
O        1.800669919  11.246656424  12.126692910
O        0.031984556  11.115444652   6.274703827
O        0.061981820  13.231932773   7.905802953
V        3.541856982   2.746305216   7.937378449
V        5.318002776   1.742028073  10.331723328
V        5.317464962   1.741501069  13.819683350
V        3.541300731   2.749218889  16.213166345
O        5.318912299   2.222518623   8.305202354
O        3.540665318   2.243326600   9.912818047
O        3.540531156   2.244059442  14.237053230
O        5.318406874   2.226754060  15.844458461
O        3.541417045   4.333316191  16.280133144
O        5.319081328   0.164942461  13.826585694
O        5.318970758   0.164980847  10.325745041
O        5.316155697   2.187021203  12.075663314
O        3.541371678   2.199683550   6.217029009
O        3.542578849   4.330303455   7.876999218
V        3.558836056   7.212759089   7.978525153
V        5.332412631   6.218328688  10.362762264
V        5.328958828   6.226567536  13.825365213
V        3.556975951   7.216297021  16.218635645
O        5.335109883   6.715310473   8.365817453
O        3.557337139   6.715505939   9.971540071
O        3.555455943   6.724780177  14.220078676
O        5.332314316   6.718323500  15.827693214
O        3.561655253   8.802783880  16.233355904
O        5.325005924   4.641331917  13.796929437
O        5.328508934   4.633018579  10.388070503
O        5.331760788   6.693658677  12.093060958
O        3.556649594   6.765117981   6.240153675
O        3.560955819   8.799272852   7.976131429
V        3.588355497  11.638873645   7.986717200
V        5.364759363  10.746368047  10.404655810
V        5.346116963  10.751789270  13.834031024
V        3.571083596  11.634462489  16.262264351
O        5.354053810  11.149149307   8.383636768
O        3.588941439  11.239951463   9.995870854
O        3.570182010  11.243865808  14.250035482
O        5.345158960  11.165938244  15.854438652
O        3.561616439  13.227516941  16.360690826
O        5.338265111   9.168013924  13.765258862
O        5.365624860   9.162169561  10.466360755
O        5.360828301  11.253566378  12.120016919
O        3.583774514  11.127166768   6.266496549
O        3.601377915  13.232997081   7.902254917
V        7.096169773   2.748099951   7.937396918
V        8.871815471   1.747163623  10.334641378
V        8.869766719   1.743438553  13.816714853
V        7.095886484   2.750306556  16.212710678
O        8.872163519   2.222294238   8.306851148
O        7.094880362   2.247955109   9.914374727
O        7.093941131   2.249276134  14.235456055
O        8.871129579   2.222530614  15.842156890
O        7.100157010   4.334538405  16.279810884
O        8.866295806   0.167105445  13.812126556
O        8.873488094   0.170325665  10.337286351
O        8.869814171   2.200582955  12.076136308
O        7.095512321   2.201121456   6.217087615
O        7.099200601   4.332273405   7.875380732
V        7.112098900   7.216273292   7.981165811
V        8.887984871   6.229516448  10.365974008
V        8.883811481   6.237515842  13.823994978
V        7.107260626   7.221063564  16.212752728
O        8.887625015   6.720573452   8.367784849
O        7.109527232   6.712647426   9.972006262
O        7.105278630   6.723725014  14.217936074
O        8.883781873   6.728783357  15.823555638
O        7.102993745   8.808382806  16.210386424
O        8.882730450   4.652523567  13.788861953
O        8.890019646   4.644706925  10.399467902
O        8.885621744   6.714079999  12.093665585
O        7.111866433   6.782924369   6.238963689
O        7.113241655   8.803693612   7.995015069
V        7.133616314  11.581972992   7.962527305
V        8.914983361  10.756257841  10.396406337
V        8.906387439  10.735198458  13.839626912
V        7.128880419  11.582211348  16.267128654
O        8.918022594  11.178348244   8.379380082
O        7.135584931  11.242594069   9.981226402
O        7.129445430  11.226239348  14.257728742
O        8.910438005  11.139968840  15.863237761
O        7.137036892  13.173223344  16.404314698
O        8.904065104   9.150207340  13.785982311
O        8.906599398   9.170969035  10.431695564
O        8.907279505  11.212039824  12.121476297
O        7.130699890  11.032984157   6.258835511
O        7.118250413  13.172098763   7.810792375
H        2.114322299  24.793379167  19.762118864
H        8.457971044  24.294070142  19.642769797
H        8.776815656  23.012138559  20.848309831
H        7.147230479  23.231306283  20.221577766
H        2.667473665  23.451393484  20.797102013
H        0.942065662  23.772686673  20.640762561
H        5.512030579  19.741795187  19.767689626
H        3.774160572  19.971679019  19.532673300
H        4.854784366  21.389837851  19.694743468
