&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        7.341488426  14.889989826  13.584245009
C        6.065078324  14.766125952  13.177008543
O        5.361018041  13.789253564  13.395746203
C        5.815692770  19.695470341  13.569160838
C        5.245407275  18.429486365  12.936173125
C        4.134910179  18.405826753  12.090300068
C        3.797414637  17.235093477  11.405591868
C        4.510435224  16.047324466  11.605349838
C        5.527185733  16.026303364  12.582267656
C        5.918253568  17.224605953  13.175581308
H        3.564744235  19.322846009  11.912060097
H        2.991402491  17.250115340  10.666194595
H        6.768535031  17.203113518  13.863881072
H        7.499271926  14.182499574  14.269042645
C        4.346410826  14.904308067  10.656499905
O        5.239187036  14.105792076  10.409050568
O        3.153553604  14.918128886  10.029026502
H        3.228808603  14.296357307   9.248216362
C        5.571432511  20.946365505  12.784383586
C        5.763696714  21.161101296  11.343899224
C        5.146585024  22.122278839  13.332977042
C        5.085797701  23.147268600  12.254461355
O        5.468152143  22.527938105  11.062540752
O        4.771957806  24.307240916  12.322807729
O        6.098075338  20.408726860  10.459772982
C        4.774431657  22.302802035  14.683592515
C        4.796239684  21.214789091  15.529939305
C        5.491433046  19.925044829  15.121631977
C        4.978026123  18.729878113  15.864413652
C        4.257272914  21.282491805  16.846796973
C        4.058634019  20.159142759  17.621264777
C        4.343327346  18.860864483  17.051002169
H        4.416816850  23.274462294  15.029551558
H        3.929826849  22.261773319  17.216803797
C        3.499702688  20.223068408  19.004290220
H        4.028350464  17.966581641  17.598396108
H        5.179309246  17.733385022  15.464036128
H        6.495719812  20.100999322  15.580071764
H        6.909233625  19.528704133  13.536115422
V        0.099072006   2.890333796   7.702796985
V        1.872380164   1.884413657  10.100404068
V        1.872825198   1.890089888  13.582619424
V        0.095828306   2.892062365  15.977762617
O        1.873748686   2.358123732   8.073713177
O        0.097988276   2.394230346   9.682288422
O        0.096787009   2.397842610  13.998717912
O        1.873465885   2.369340209  15.607161126
O        0.090889588   4.476098294  16.042076045
O        1.866394251   0.313056338  13.582327568
O        1.865734450   0.307472548  10.106899251
O        1.874787584   2.343443719  11.840784956
O        0.096939295   2.342529836   5.982714045
O        0.105239655   4.474246724   7.638037877
V        0.099563297   7.385450159   7.710904407
V        1.879857332   6.400508457  10.102532877
V        1.874824859   6.391815355  13.568675717
V        0.101137572   7.385534825  15.958797275
O        1.880524406   6.904057216   8.106393344
O        0.100582476   6.890277313   9.707167649
O        0.099847006   6.893325309  13.961576389
O        1.876942499   6.885979030  15.565577084
O        0.114622021   8.971339468  15.985317319
O        1.869146632   4.806534977  13.541794412
O        1.882338397   4.815234477  10.125644832
O        1.874702537   6.861958287  11.837118631
O        0.099914942   6.917967091   5.977079490
O        0.088419243   8.971105652   7.685338194
V        0.111384534  11.880488787   7.722848194
V        1.875327454  10.868391560  10.122042416
V        1.886844968  10.898758324  13.559172613
V        0.091902790  11.864111629  15.951233035
O        1.869734759  11.314934243   8.115919837
O        0.105676867  11.408871082   9.747274332
O        0.097792126  11.388373622  13.925191971
O        1.874254030  11.397625487  15.544954961
O        0.036988114  13.443663446  15.925895117
O        1.918829631   9.316364353  13.501681072
O        1.878034041   9.285851652  10.206632880
O        1.881313342  11.435843926  11.835200450
O        0.103740158  11.437920242   5.980788444
O        0.162056930  13.460289123   7.734747381
V        3.650216921   2.886838081   7.704536568
V        5.427040105   1.871825736  10.095483051
V        5.427026385   1.870417165  13.585576407
V        3.652187294   2.890035435  15.976558853
O        5.426580347   2.358718234   8.070895379
O        3.651331900   2.380964922   9.681922877
O        3.652530761   2.385074875  14.000088520
O        5.427476145   2.357258664  15.610022952
O        3.657830575   4.473807941  16.035644908
O        5.424983697   0.293385461  13.596205402
O        5.429226294   0.294811524  10.084035080
O        5.426975127   2.312643732  11.840790693
O        3.648699572   2.345655375   5.982298159
O        3.650138245   4.470227682   7.646392221
V        3.659911594   7.390461747   7.712527718
V        5.430749915   6.392820068  10.107794523
V        5.429286263   6.387942874  13.563131407
V        3.655173055   7.379628484  15.956831423
O        5.431200400   6.882857885   8.105438063
O        3.657881728   6.896675295   9.711475851
O        3.654729322   6.883328881  13.959188944
O        5.429874535   6.879176831  15.563703583
O        3.664016950   8.964180016  15.973817015
O        5.435126930   4.802719362  13.522486780
O        5.425501033   4.807886459  10.147927825
O        5.428787003   6.881024286  11.836359172
O        3.654154147   6.925153065   5.980658355
O        3.676337340   8.977788573   7.689785093
V        3.629696621  11.846121590   7.690110442
V        5.428612377  10.965822123  10.103835165
V        5.435804506  11.018538924  13.545058943
V        3.652919559  11.923474799  15.937257636
O        5.423835586  11.445775953   8.115264324
O        3.630060676  11.413024135   9.718863131
O        3.638715253  11.474141420  13.947620989
O        5.441860079  11.456414525  15.551889545
O        3.618435426  13.498694086  16.003885978
O        5.420151081   9.434991470  13.501174757
O        5.453149652   9.382419446  10.165396895
O        5.434208098  11.479865113  11.813005780
O        3.655166427  11.412413829   5.967610999
O        3.542824579  13.440045410   7.694857404
V        7.202359338   2.890324674   7.703544786
V        8.980454650   1.890793988  10.099089786
V        8.982417407   1.886445424  13.580416976
V        7.203760348   2.886686217  15.976192888
O        8.980549026   2.368423632   8.074285830
O        7.201287820   2.386964723   9.681118599
O        7.202805547   2.379711080  13.999678632
O        8.980743112   2.360643931  15.606918017
O        7.203006537   4.469887154  16.034027697
O        8.991885609   0.309354633  13.573481488
O        8.983990231   0.313438180  10.102485649
O        8.978993621   2.346204593  11.840591863
O        7.205520525   2.344524232   5.983370456
O        7.198171694   4.473954997   7.641493090
V        7.205956071   7.383320901   7.712633819
V        8.984725415   6.390016510  10.100300394
V        8.979897189   6.404179896  13.565690757
V        7.199352833   7.393802484  15.955102213
O        8.982891174   6.886935237   8.103831262
O        7.206443797   6.884878645   9.710677423
O        7.200701357   6.897092702  13.956418780
O        8.978642842   6.906841788  15.562192691
O        7.178451415   8.981039977  15.974437874
O        8.977960902   4.818684427  13.543537416
O        8.988097151   4.805296858  10.130352358
O        8.986739020   6.863415188  11.830608032
O        7.206043332   6.931848552   5.973365712
O        7.201305141   8.968184570   7.698440284
V        7.212507941  11.925107414   7.731381939
V        8.978162767  10.909196841  10.116363800
V        8.986211800  10.857396226  13.553081324
V        7.236603817  11.844099620  15.978559457
O        8.990004437  11.408879877   8.128202403
O        7.216913229  11.473812370   9.722440785
O        7.243162484  11.437127093  13.943389646
O        8.993897473  11.291818454  15.557754180
O        7.337205466  13.436824082  15.964715583
O        8.965758904   9.275260513  13.464466138
O        8.953275813   9.326480859  10.175296454
O        8.983418304  11.435399161  11.839380940
O        7.208461923  11.414355323   5.986483389
O        7.238102127  13.499529163   7.663934540
H        4.274100477  19.913656769  19.732559707
H        2.657266207  19.515596625  19.121621859
H        3.158577418  21.234005576  19.272015242
