&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                       = 168
    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          3.27896       15.24889       14.00733
C          2.15129       15.09757       13.28300
O          1.43988       14.10675       13.30950
C          6.31954       21.36825       13.57845
C          5.86296       20.66047       12.41539
C          4.62878       20.10122       12.39047
C          3.73514       20.12506       13.58563
C          4.15259       21.10805       14.66656
C          5.49001       21.59475       14.64935
C          3.26221       21.42504       15.67503
C          1.91805       21.00723       15.53376
C          0.79530       21.22999       16.48928
O         -0.37976       20.81411       15.86282
C          1.40377       20.42125       14.40791
C         -0.05150       20.34626       14.55547
O          0.81123       21.67967       17.60735
O         -0.91820       20.00438       13.78684
C          2.22105       20.11281       13.19311
C          1.85688       18.79866       12.51158
C          2.11020       17.57368       13.13691
C          1.86578       16.35058       12.50025
C          1.32103       16.34964       11.20120
C          1.03254       17.57910       10.59195
C          1.30335       18.78705       11.22938
C          7.34089       21.75816       13.59131
H          6.52321       20.58379       11.54725
H          4.27868       19.54835       11.51348
H          3.91371       19.13773       14.08259
H          5.83565       22.20401       15.49129
H          3.57282       22.01406       16.54253
H          2.03926       20.92231       12.45172
H          2.52096       17.54623       14.15101
H          0.60862       17.57951        9.58555
H          1.08683       19.73088       10.71771
H          3.37214       14.47875       14.64115
C          1.14709       15.10569       10.37666
O          0.07735       15.22333        9.56736
O          1.91008       14.15181       10.38584
H          0.08069       14.47020        8.90564
H          7.83724       21.48808       12.68268
H          7.87038       21.34385       14.42370
H          7.31463       22.82415       13.68012
V        0.055313364   2.843080886   7.715581812
V        1.832705608   1.835060326  10.108837931
V        1.829826760   1.835526919  13.596209771
V        0.053500510   2.843563181  15.989863705
O        1.831718405   2.317300956   8.084402776
O        0.056172748   2.341608481   9.694133892
O        0.053511507   2.341825075  14.011314563
O        1.830086284   2.316231073  15.620359666
O        0.054365855   4.427259632  16.053295530
O        1.827715792   0.258137067  13.601904754
O        1.834147705   0.257459401  10.103344125
O        1.831778808   2.282195215  11.852243793
O        0.053455194   2.296145168   5.994872827
O        0.052757035   4.426545127   7.651406242
V        0.064808297   7.348272849   7.728975101
V        1.840243358   6.343411726  10.115766628
V        1.838496834   6.336226738  13.579266134
V        0.060836935   7.339892290  15.963890793
O        1.838231334   6.843356854   8.117466320
O        0.065263930   6.844779533   9.726027088
O        0.061571705   6.828971802  13.970499831
O        1.836329914   6.839203923  15.576264802
O        0.062524579   8.925347060  15.959128208
O        1.843577974   4.750643307  13.551919661
O        1.842610432   4.758136668  10.140773327
O        1.840338714   6.813133631  11.848543880
O        0.061834080   6.898611568   5.991554235
O        0.073024090   8.935693481   7.724414454
V        0.053760715  11.758236376   7.680090553
V        1.837539946  10.916367978  10.125219781
V        1.843128142  10.907873373  13.553132490
V        0.056246205  11.811642442  15.956144495
O        1.838757401  11.356018345   8.123301498
O        0.048380722  11.388523188   9.727082860
O        0.050237171  11.368746148  13.957372848
O        1.849622973  11.353771826  15.552389504
O        0.042816589  13.383187401  16.064038638
O        1.860198285   9.324557819  13.484105691
O        1.844947139   9.333028849  10.193195691
O        1.831233262  11.431656856  11.840064741
O        0.058651604  11.261304571   5.973848552
O        0.015408368  13.351468036   7.603969930
V        3.609107841   2.842819551   7.713945686
V        5.384574408   1.839422515  10.110570662
V        5.384623197   1.837729745  13.595156833
V        3.607667399   2.841446953  15.990029608
O        5.386140257   2.319039271   8.085947801
O        3.608147231   2.343741582   9.692715721
O        3.607408249   2.339109701  14.012290189
O        5.384736442   2.314351392  15.620156857
O        3.609235985   4.424774624  16.054345129
O        5.388879102   0.260111306  13.595533417
O        5.382144173   0.261946376  10.109634517
O        5.383101909   2.290732819  11.852809446
O        3.608291100   2.291706432   5.994788025
O        3.608889211   4.425935999   7.646624648
V        3.615624318   7.341816586   7.725194774
V        5.390423213   6.344751990  10.114926640
V        5.387996660   6.347021484  13.581375110
V        3.609982087   7.345215411  15.970245758
O        5.390350871   6.839292467   8.116576042
O        3.614390144   6.848166811   9.722846630
O        3.611170612   6.842194677  13.973619532
O        5.387662255   6.854253454  15.576600912
O        3.600814576   8.932061147  15.989173598
O        5.386071741   4.761562366  13.561239768
O        5.386518487   4.759358134  10.140881668
O        5.389976288   6.813281090  11.847500002
O        3.612792954   6.880919935   5.988105300
O        3.618706007   8.926862704   7.703619550
V        3.619274702  11.865891337   7.739189829
V        5.395936940  10.865785811  10.118490335
V        5.387799768  10.847118025  13.554731021
V        3.624107928  11.805282205  15.982906097
O        5.399360598  11.369621659   8.137259711
O        3.625252732  11.406946272   9.733692699
O        3.628472163  11.404630772  13.936538727
O        5.388117776  11.296648919  15.553005386
O        3.657826538  13.401014574  15.987591458
O        5.380552756   9.264277436  13.482005645
O        5.389708506   9.282680669  10.180449764
O        5.393087986  11.405191049  11.836854602
O        3.618963003  11.364468839   5.989475352
O        3.620665703  13.440535193   7.678472642
V        7.163883254   2.842919911   7.716434378
V        8.939305209   1.836050127  10.110801225
V        8.935530292   1.840369738  13.593231997
V        7.160176352   2.844680741  15.990078290
O        8.939148728   2.312193176   8.086222167
O        7.162637920   2.341668560   9.694646332
O        7.159948537   2.346852107  14.010110988
O        8.936184024   2.316709093  15.619432037
O        7.158593364   4.428243909  16.052754456
O        8.931703959   0.263010388  13.590610013
O        8.940245370   0.258650667  10.114746330
O        8.937940831   2.293383752  11.851390574
O        7.161576326   2.297196173   5.995564589
O        7.169377843   4.426582255   7.654563569
V        7.167034671   7.336893410   7.723610587
V        8.945866847   6.350655240  10.117094527
V        8.941156163   6.339344419  13.580514480
V        7.167880329   7.338729679  15.970361821
O        8.947706358   6.850998460   8.119928626
O        7.166946121   6.842183579   9.722072958
O        7.165894814   6.839423987  13.974769729
O        8.944495644   6.838913445  15.576523897
O        7.175543562   8.924458987  15.992050207
O        8.935545934   4.753917955  13.550719536
O        8.947304981   4.765483034  10.144271987
O        8.941768794   6.815946608  11.850449172
O        7.167477427   6.871594394   5.989274565
O        7.158378198   8.922187132   7.697762892
V        7.183261859  11.836339801   7.724801685
V        8.950923232  10.841679414  10.126801202
V        8.941271413  10.846890593  13.562001851
V        7.157449083  11.831468904  15.960101596
O        8.943620685  11.278404723   8.123725031
O        7.178880861  11.377726610   9.749450593
O        7.160888247  11.372574832  13.930462277
O        8.931864283  11.333958305  15.548178791
O        7.135259272  13.410085879  15.960549522
O        8.940026544   9.264044687  13.492937396
O        8.955911935   9.259123702  10.202422591
O        8.950474273  11.396524926  11.843490115
O        7.163719882  11.380870500   5.985183340
O        7.231333913  13.414225707   7.722849189

