&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          2.50374       14.80798       13.88285
C          2.95162       15.34058       12.72703
O          3.94908       15.01189       12.12242
C          1.92739       20.16572       14.54069
C          3.13118       19.53201       14.44119
C          0.82355       19.83395       13.71681
C          0.89187       18.66688       12.98232
C         -0.02698       18.41536       11.92724
C          0.14800       17.36449       11.07327
C          1.17867       16.37652       11.28466
C          2.03264       16.47583       12.34436
C          1.99256       17.65618       13.28839
H         -0.01183       20.53092       13.60440
H         -0.83607       19.13289       11.75709
H         -0.52100       17.22704       10.22071
H          1.74320       17.21601       14.28214
H          3.18810       14.20728       14.28366
C          1.18734       15.17962       10.36974
O          1.51207       14.05482       10.71353
O          0.75505       15.52109        9.14748
H          0.65568       14.68929        8.58969
C          2.07755       21.31737       15.47388
C          4.11226       20.29370       15.24049
C          3.37919       18.38471       13.50156
C          4.53353       17.51838       13.96464
C          4.50536       16.87013       15.20754
C          5.68730       17.43529       13.17590
C          6.79977       16.72808       13.62447
C          5.61308       16.15149       15.65115
C          6.76599       16.08659       14.86332
O          3.40807       21.34170       15.89400
O          1.25924       22.11768       15.84436
O          5.30158       20.16497       15.37335
H          3.61252       16.92688       15.83996
H          3.67313       18.82455       12.52265
H          5.70891       17.92995       12.19875
H          7.69873       16.67332       13.00249
H          7.63164       15.52159       15.21740
C          5.58003       15.63357       16.61363
H          6.51363       15.13975       16.78516
H          4.79099       14.91094       16.60288
H          5.40312       16.34323       17.39464
V        0.130696031   2.877086949   7.771599415
V        1.907035190   1.868391138  10.164735484
V        1.903342000   1.872057411  13.650256190
V        0.129184524   2.883266363  16.044833156
O        1.905679695   2.346414619   8.137994834
O        0.130551105   2.373509790   9.747296297
O        0.129089462   2.383722604  14.067278219
O        1.903900175   2.352589634  15.677134073
O        0.131515667   4.468035694  16.109641916
O        1.897375523   0.295491944  13.653614879
O        1.909012038   0.291714884  10.163193009
O        1.906847194   2.319705822  11.907049865
O        0.128442364   2.337223050   6.049243995
O        0.134451187   4.461531212   7.715362392
V        0.127966728   7.347795170   7.801376168
V        1.903795573   6.348121777  10.185459411
V        1.906513312   6.348669283  13.649530237
V        0.128956492   7.332914620  16.040698497
O        1.902015472   6.849230443   8.188855278
O        0.127429370   6.846833086   9.794952390
O        0.127042704   6.830666791  14.046493973
O        1.905814122   6.842595108  15.649870112
O        0.132345203   8.920194930  16.046096179
O        1.912226443   4.763505169  13.619672954
O        1.902647146   4.763078630  10.210271607
O        1.904105547   6.818718264  11.916698953
O        0.127283121   6.893293482   6.065826591
O        0.134608708   8.936406394   7.792510564
V        0.125298395  11.743032850   7.785927524
V        1.906485649  10.861713678  10.220951837
V        1.910686037  10.797656215  13.655677690
V        0.128186343  11.767077724  16.038944786
O        1.906017016  11.324563916   8.217058503
O        0.118854565  11.323049034   9.820777114
O        0.131694906  11.329732041  14.028547688
O        1.917789896  11.306112515  15.636258611
O        0.103602767  13.345461038  16.091072415
O        1.910403569   9.213906241  13.591719932
O        1.937411799   9.278375086  10.263541364
O        1.901718293  11.347415289  11.951525054
O        0.132954304  11.272859479   6.068772488
O        0.109808712  13.340139093   7.729474381
V        3.681385951   2.874222944   7.769468209
V        5.459748994   1.874668284  10.165499043
V        5.457232383   1.865654970  13.650885289
V        3.682126608   2.872852279  16.045274489
O        5.459453351   2.355584893   8.138141467
O        3.682303795   2.375790769   9.745983822
O        3.681243526   2.370892001  14.069475832
O        5.458040391   2.344454302  15.677062182
O        3.685557008   4.456975466  16.108674044
O        5.453937209   0.289072557  13.648426791
O        5.460584650   0.298049038  10.161756220
O        5.459432528   2.321064037  11.909179118
O        3.682321613   2.325917900   6.049879925
O        3.675730335   4.458378763   7.706666506
V        3.679900545   7.338300859   7.795075943
V        5.454513599   6.339718280  10.182131214
V        5.456616527   6.346098383  13.649356770
V        3.681740452   7.336906376  16.044492597
O        5.456197897   6.841427665   8.185381500
O        3.680088101   6.842258742   9.790646437
O        3.682247727   6.843482200  14.045602587
O        5.458786902   6.846357637  15.649253412
O        3.680347997   8.925059248  16.073172505
O        5.454501908   4.760999739  13.625821253
O        5.451159722   4.754474792  10.203168930
O        5.455949780   6.806079228  11.913981614
O        3.679306601   6.873566121   6.060517623
O        3.682618991   8.924271200   7.767648947
V        3.676522146  11.857285064   7.830699096
V        5.450554662  10.845324661  10.207206754
V        5.462365870  10.800274757  13.639332735
V        3.697338814  11.784859774  16.048909357
O        5.449209875  11.347109691   8.224705862
O        3.680524462  11.399026431   9.837945566
O        3.688176544  11.331582202  14.014999271
O        5.457247620  11.261953898  15.633503696
O        3.720489150  13.376954816  15.983779001
O        5.454443661   9.218010605  13.555242870
O        5.429627857   9.262385179  10.258128408
O        5.470971807  11.370329723  11.930035903
O        3.688217071  11.399618490   6.073322004
O        3.659127154  13.435937522   7.811656529
V        7.236442280   2.877919335   7.769432485
V        9.012606522   1.872782072  10.164639776
V        9.013531972   1.873038258  13.650861593
V        7.233716378   2.874893106  16.045016859
O        9.013313093   2.353824627   8.138656280
O        7.236193103   2.378498356   9.745584158
O        7.234373429   2.367517474  14.070650044
O        9.012917702   2.356967211  15.676590132
O        7.228055016   4.459240241  16.109785503
O        9.021958283   0.296270856  13.654070682
O        9.011363543   0.296188757  10.161385711
O        9.010714442   2.321862305  11.907717379
O        7.236496235   2.329178288   6.049883853
O        7.237502127   4.462227848   7.705375152
V        7.230671804   7.342443486   7.801376120
V        9.010856800   6.343603159  10.183664270
V        9.009862463   6.337299011  13.653953599
V        7.234151822   7.342777681  16.036930553
O        9.010723570   6.855100600   8.188808140
O        7.231740351   6.834314257   9.792712108
O        7.234150377   6.837277909  14.042623012
O        9.009298283   6.843194068  15.650380605
O        7.234762379   8.931417811  16.036130354
O        9.005645746   4.751959417  13.634197035
O        9.015683863   4.758294165  10.196120922
O        9.011130116   6.795451101  11.919131095
O        7.234432379   6.902932744   6.060124577
O        7.220320287   8.929039595   7.804281963
V        7.240139999  11.780920377   7.805893495
V        9.009194076  10.803455106  10.212234504
V        9.013822584  10.798075720  13.641145769
V        7.240402979  11.726519516  16.067147031
O        9.014331127  11.267080424   8.218556648
O        7.237972966  11.350573949   9.828238385
O        7.239579212  11.317717724  14.022547134
O        9.017928378  11.256931668  15.633637125
O        7.249191985  13.305162263  16.123650221
O        9.019537676   9.216865864  13.553374303
O        8.996493619   9.221223878  10.293414233
O        9.013892368  11.366439240  11.928341203
O        7.232538602  11.257286732   6.083098564
O        7.277055741  13.358908647   7.738876142