&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                       = 243
    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	6.449895263	15.377962941	14.79740261
C	5.839384536	15.04400481	13.641334359
O	5.507491736	13.903328755	13.365734345
C	5.652994705	20.049980404	13.692792607
C	5.301767499	18.732013335	12.972692954
C	4.777017317	18.706254235	11.676395687
C	4.707517049	17.524417368	10.952183486
C	5.084785296	16.283118061	11.482930936
C	5.552338303	16.273752904	12.818745468
C	5.704432525	17.498246139	13.491516884
H	4.420786673	19.6063961	11.181932134
H	4.330025205	17.564678139	9.930284592
H	6.218204533	17.446244706	14.447199236
H	6.705631603	14.536246857	15.281440264
C	5.037307089	15.107309478	10.538067675
O	5.672051619	14.071415125	10.631999191
O	4.228418228	15.384330645	9.489596025
H	4.186205038	14.583587215	8.894173525
C	5.35817359	21.303658679	12.898780019
C	5.725658302	21.647145796	11.508722288
C	4.754034594	22.413954777	13.427190851
C	4.656456223	23.461355753	12.372571786
O	5.251574168	22.949959804	11.225467046
O	4.13520577	24.544458797	12.4237724
O	6.340862277	21.043255253	10.657867183
C	4.283266173	22.550159838	14.746809847
C	4.443642762	21.493395884	15.618944511
C	5.285384929	20.285108425	15.237903611
C	5.052561498	19.110608509	16.128383237
C	3.984233177	21.583749185	16.964667347
C	4.077749804	20.532948242	17.837597468
C	4.570873695	19.26571224	17.388412083
H	3.818056831	23.489155152	15.063250562
H	3.519597186	22.521949055	17.285675841
H	3.727785967	20.648032017	18.868449856
H	4.527539231	18.404232788	18.061010669
H	5.410092818	18.128968853	15.825582299
H	6.260163427	20.631159473	15.681254099
H	6.753772828	19.974315705	13.729963078
O	3.099895263	15.377962941	14.79740261
C	2.489384536	15.04400481	13.641334359
O	2.157491736	13.903328755	13.365734345
C	2.302994705	20.049980404	13.692792607
C	1.951767499	18.732013335	12.972692954
C	1.427017317	18.706254235	11.676395687
C	1.357517049	17.524417368	10.952183486
C	1.734785296	16.283118061	11.482930936
C	2.202338303	16.273752904	12.818745468
C	2.354432525	17.498246139	13.491516884
H	1.070786673	19.6063961	11.181932134
H	0.980025205	17.564678139	9.930284592
H	2.868204533	17.446244706	14.447199236
H	3.355631603	14.536246857	15.281440264
C	1.687307089	15.107309478	10.538067675
O	2.322051619	14.071415125	10.631999191
O	0.878418228000001	15.384330645	9.489596025
H	0.836205038000001	14.583587215	8.894173525
C	2.00817359	21.303658679	12.898780019
C	2.375658302	21.647145796	11.508722288
C	1.404034594	22.413954777	13.427190851
C	1.306456223	23.461355753	12.372571786
O	1.901574168	22.949959804	11.225467046
O	0.785205770000001	24.544458797	12.4237724
O	2.990862277	21.043255253	10.657867183
C	0.933266172999999	22.550159838	14.746809847
C	1.093642762	21.493395884	15.618944511
C	1.935384929	20.285108425	15.237903611
C	1.702561498	19.110608509	16.128383237
C	0.634233177	21.583749185	16.964667347
C	0.727749804	20.532948242	17.837597468
C	1.220873695	19.26571224	17.388412083
H	0.468056831	23.489155152	15.063250562
H	0.169597186	22.521949055	17.285675841
H	0.377785966999999	20.648032017	18.868449856
H	1.177539231	18.404232788	18.061010669
H	2.060092818	18.128968853	15.825582299
H	2.910163427	20.631159473	15.681254099
H	3.403772828	19.974315705	13.729963078
O	9.799895263	15.377962941	14.79740261
C	9.189384536	15.04400481	13.641334359
O	8.857491736	13.903328755	13.365734345
C	9.002994705	20.049980404	13.692792607
C	8.651767499	18.732013335	12.972692954
C	8.127017317	18.706254235	11.676395687
C	8.057517049	17.524417368	10.952183486
C	8.434785296	16.283118061	11.482930936
C	8.902338303	16.273752904	12.818745468
C	9.054432525	17.498246139	13.491516884
H	7.770786673	19.6063961	11.181932134
H	7.680025205	17.564678139	9.930284592
H	9.568204533	17.446244706	14.447199236
H	10.055631603	14.536246857	15.281440264
C	8.387307089	15.107309478	10.538067675
O	9.022051619	14.071415125	10.631999191
O	7.578418228	15.384330645	9.489596025
H	7.536205038	14.583587215	8.894173525
C	8.70817359	21.303658679	12.898780019
C	9.075658302	21.647145796	11.508722288
C	8.104034594	22.413954777	13.427190851
C	8.006456223	23.461355753	12.372571786
O	8.601574168	22.949959804	11.225467046
O	7.48520577	24.544458797	12.4237724
O	9.690862277	21.043255253	10.657867183
C	7.633266173	22.550159838	14.746809847
C	7.793642762	21.493395884	15.618944511
C	8.635384929	20.285108425	15.237903611
C	8.402561498	19.110608509	16.128383237
C	7.334233177	21.583749185	16.964667347
C	7.427749804	20.532948242	17.837597468
C	7.920873695	19.26571224	17.388412083
H	7.168056831	23.489155152	15.063250562
H	6.869597186	22.521949055	17.285675841
H	7.077785967	20.648032017	18.868449856
H	7.877539231	18.404232788	18.061010669
H	8.760092818	18.128968853	15.825582299
H	9.610163427	20.631159473	15.681254099
H	10.103772828	19.974315705	13.729963078                   
V          0.03736        2.82229        7.57225
V          1.81565        1.82381        9.96779
V          1.81636        1.82231       13.45363
V          0.03853        2.81982       15.85029
O          1.81484        2.29810        7.94194
O          0.03784        2.32382        9.54872
O          0.03832        2.32146       13.87363
O          1.81603        2.29671       15.47963
O          0.03579        4.40329       15.91833
O          1.81688        0.24506       13.45288
O          1.81611        0.24650        9.96552
O          1.81541        2.27335       11.71111
O          0.04070        2.27011        5.85500
O          0.03637        4.40623        7.50436
V          0.02948        7.25553        7.58732
V          1.80855        6.28503        9.98540
V          1.81042        6.28874       13.45500
V          0.03331        7.28196       15.84062
O          1.80745        6.76674        7.98134
O          0.03124        6.76541        9.58573
O          0.03336        6.78730       13.84628
O          1.81006        6.79424       15.44769
O          0.03362        8.86762       15.88222
O          1.81165        4.70272       13.43913
O          1.80923        4.69937       10.00920
O          1.80844        6.74775       11.72285
O          0.03351        6.79998        5.85473
O          0.02728        8.84317        7.56807
V          0.02259       11.68836        7.62481
V          1.80148       10.65385        9.99621
V          1.81244       10.80581       13.46007
V          0.03676       11.72426       15.88127
O          1.80023       11.20072        8.02977
O          0.02545       11.19895        9.62942
O          0.03694       11.25741       13.87389
O          1.81196       11.24128       15.49111
O          0.04023       13.31500       15.96593
O          1.81547        9.22150       13.42870
O          1.80381        9.06948       10.05441
O          1.80395       11.21499       11.68802
O          0.03008       11.23064        5.89678
O          0.01959       13.27709        7.61871
V          3.59065        2.82183        7.57088
V          5.36855        1.82008        9.96839
V          5.36904        1.81548       13.45557
V          3.59332        2.81916       15.84959
O          5.36842        2.29803        7.94210
O          3.59204        2.32435        9.54735
O          3.59350        2.32144       13.87376
O          5.36943        2.29161       15.48160
O          3.59459        4.40259       15.91690
O          5.36684        0.23808       13.45683
O          5.36699        0.24248        9.96355
O          5.36892        2.26444       11.71263
O          3.59218        2.26861        5.85372
O          3.58959        4.40567        7.50184
V          3.58335        7.25659        7.58737
V          5.36253        6.28244        9.98632
V          5.36424        6.28734       13.45520
V          3.58775        7.28242       15.83979
O          5.36172        6.76658        7.98269
O          3.58500        6.76426        9.58541
O          3.58758        6.78671       13.84650
O          5.36458        6.79368       15.44813
O          3.58819        8.86810       15.87950
O          5.36802        4.70144       13.43724
O          5.36464        4.69672       10.01211
O          5.36009        6.74694       11.72322
O          3.58647        6.80157        5.85419
O          3.58142        8.84430        7.56897
V          3.57430       11.68951        7.62479
V          5.35465       10.65846        9.99891
V          5.36529       10.81352       13.45969
V          3.58948       11.72596       15.88013
O          5.35211       11.20251        8.03323
O          3.57640       11.20054        9.63003
O          3.58846       11.26149       13.87276
O          5.36431       11.24509       15.48749
O          3.59102       13.31691       15.96384
O          5.36902        9.22959       13.42698
O          5.35632        9.07417       10.06094
O          5.35805       11.22820       11.68803
O          3.58597       11.23272        5.89572
O          3.56848       13.27825        7.62057
V          7.14416        2.82362        7.57430
V          8.92251        1.81884        9.96805
V          8.92299        1.81502       13.45517
V          7.14550        2.81961       15.84979
O          8.92146        2.29713        7.94227
O          7.14480        2.31959        9.54895
O          7.14585        2.31553       13.87436
O          8.92237        2.29178       15.48195
O          7.14500        4.40329       15.91231
O          8.92591        0.23761       13.45643
O          8.92523        0.24129        9.96325
O          8.92191        2.26372       11.71178
O          7.14659        2.27493        5.85545
O          7.14290        4.40771        7.51050
V          7.13674        7.25951        7.59021
V          8.91552        6.28210        9.98549
V          8.91648        6.28690       13.45469
V          7.14028        7.28707       15.83835
O          8.91322        6.76504        7.98136
O          7.13839        6.76424        9.58829
O          7.14062        6.78919       13.84462
O          8.91541        6.79337       15.44844
O          7.13992        8.87310       15.86951
O          8.91509        4.70094       13.43717
O          8.91656        4.69646       10.01056
O          8.91696        6.74509       11.72227
O          7.13892        6.81383        5.85494
O          7.13462        8.84751        7.58144
V          7.12778       11.68542        7.62388
V          8.90835       10.65540        9.99643
V          8.91871       10.81024       13.45963
V          7.14356       11.72243       15.88062
O          8.90718       11.20253        8.03155
O          7.13159       11.20120        9.63039
O          7.14301       11.26622       13.87240
O          8.91878       11.24082       15.48983
O          7.14831       13.31309       15.97089
O          8.91530        9.22619       13.42894
O          8.90814        9.07105       10.05491
O          8.91157       11.21996       11.68701
O          7.13544       11.22510        5.89521
O          7.12290       13.27393        7.61266
