&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	3.56435230041204	15.4983369146306	14.5347389044169
C	2.37656	15.30004	13.93968
O	1.69709655819127	14.2963330479552	14.0627304206224
C	1.90476701789344	25.8342313960973	11.8995327732531
C	1.65308217570344	25.0509217426977	10.7709844482888
C	1.97760230313139	23.6901383600674	10.7830294432822
C	2.52545250394271	23.1080223599916	11.919330361427
C	2.76318233674325	23.8727667731311	13.0840932113367
C	2.45983947070997	25.2548298334501	13.0332147039181
C	3.3903014281504	23.394035926932	14.2964915365241
C	3.67125735240729	22.1655574214415	14.8338606746644
C	4.6094988889478	22.168026641236	15.9961729902684
O	4.97324295417683	20.8495174310465	16.2630479577215
C	3.35899108929132	20.7712482738273	14.5559807020432
C	4.28319319531909	19.9701052139012	15.4067660376374
O	5.06714870958712	23.0879043849804	16.6283527138547
O	4.52803125357557	18.7917733950761	15.4467000612723
C	2.36513082180429	20.3083720412118	13.728190897011
C	1.94001024612612	19.0056594540504	13.2687347974201
C	1.13263546467807	18.9942799217494	12.1068727213163
C	0.829761830403024	17.8069816029689	11.4639668701973
C	1.28057751446817	16.5728819234358	11.9646437606378
C	1.97518993618943	16.5535153293431	13.1956324337477
C	2.2995256465684	17.7585258024874	13.8214264661117
H	1.66962206201593	26.9026542650499	11.8949488249957
H	1.21764650870516	25.4997497424556	9.87339195628532
H	1.81534044828421	23.0860011259894	9.88521069318662
H	2.82218618994024	22.0585642265707	11.8837736537055
H	2.66744200749987	25.8705557770115	13.9147633567036
H	3.78551166172197	24.2038714398849	14.927027534083
H	1.79108188272103	21.1118963008438	13.2538252515736
H	0.784150056933459	19.942518462643	11.6827338100747
H	0.261261785256925	17.8195652744889	10.5318285927873
H	2.85006916093679	17.7239416241211	14.7585678947219
H	3.81091399960206	14.6753839566826	15.0508738580106
C	1.14458245329747	15.3560852182803	11.0974671566644
O	1.83562866923614	14.3596079106489	11.2132170533496
O	0.247545386061498	15.5386881153201	10.1044783255679
H	0.336717102121103	14.7660459461641	9.47814162815437   
O	6.91435230041204	15.4983369146306	14.5347389044169
C	5.72656	15.30004	13.93968
O	5.04709655819127	14.2963330479552	14.0627304206224
C	5.25476701789344	25.8342313960973	11.8995327732531
C	5.00308217570344	25.0509217426977	10.7709844482888
C	5.32760230313139	23.6901383600674	10.7830294432822
C	5.87545250394271	23.1080223599916	11.919330361427
C	6.11318233674325	23.8727667731311	13.0840932113367
C	5.80983947070997	25.2548298334501	13.0332147039181
C	6.7403014281504	23.394035926932	14.2964915365241
C	7.02125735240729	22.1655574214415	14.8338606746644
C	7.9594988889478	22.168026641236	15.9961729902684
O	8.32324295417683	20.8495174310465	16.2630479577215
C	6.70899108929132	20.7712482738273	14.5559807020432
C	7.63319319531909	19.9701052139012	15.4067660376374
O	8.41714870958712	23.0879043849804	16.6283527138547
O	7.87803125357557	18.7917733950761	15.4467000612723
C	5.71513082180429	20.3083720412118	13.728190897011
C	5.29001024612612	19.0056594540504	13.2687347974201
C	4.48263546467807	18.9942799217494	12.1068727213163
C	4.17976183040302	17.8069816029689	11.4639668701973
C	4.63057751446817	16.5728819234358	11.9646437606378
C	5.32518993618943	16.5535153293431	13.1956324337477
C	5.6495256465684	17.7585258024874	13.8214264661117
H	5.01962206201593	26.9026542650499	11.8949488249957
H	4.56764650870516	25.4997497424556	9.87339195628532
H	5.16534044828421	23.0860011259894	9.88521069318662
H	6.17218618994024	22.0585642265707	11.8837736537055
H	6.01744200749987	25.8705557770115	13.9147633567036
H	7.13551166172197	24.2038714398849	14.927027534083
H	5.14108188272103	21.1118963008438	13.2538252515736
H	4.13415005693346	19.942518462643	11.6827338100747
H	3.61126178525692	17.8195652744889	10.5318285927873
H	6.20006916093679	17.7239416241211	14.7585678947219
H	7.16091399960206	14.6753839566826	15.0508738580106
C	4.49458245329747	15.3560852182803	11.0974671566644
O	5.18562866923614	14.3596079106489	11.2132170533496
O	3.5975453860615	15.5386881153201	10.1044783255679
H	3.6867171021211	14.7660459461641	9.47814162815437
O	10.264352300412	15.4983369146306	14.5347389044169
C	9.07656	15.30004	13.93968
O	8.39709655819127	14.2963330479552	14.0627304206224
C	8.60476701789344	25.8342313960973	11.8995327732531
C	8.35308217570344	25.0509217426977	10.7709844482888
C	8.67760230313139	23.6901383600674	10.7830294432822
C	9.22545250394271	23.1080223599916	11.919330361427
C	9.46318233674325	23.8727667731311	13.0840932113367
C	9.15983947070997	25.2548298334501	13.0332147039181
C	10.0903014281504	23.394035926932	14.2964915365241
C	10.3712573524073	22.1655574214415	14.8338606746644
C	11.3094988889478	22.168026641236	15.9961729902684
O	11.6732429541768	20.8495174310465	16.2630479577215
C	10.0589910892913	20.7712482738273	14.5559807020432
C	10.9831931953191	19.9701052139012	15.4067660376374
O	11.7671487095871	23.0879043849804	16.6283527138547
O	11.2280312535756	18.7917733950761	15.4467000612723
C	9.06513082180429	20.3083720412118	13.728190897011
C	8.64001024612612	19.0056594540504	13.2687347974201
C	7.83263546467807	18.9942799217494	12.1068727213163
C	7.52976183040302	17.8069816029689	11.4639668701973
C	7.98057751446817	16.5728819234358	11.9646437606378
C	8.67518993618943	16.5535153293431	13.1956324337477
C	8.9995256465684	17.7585258024874	13.8214264661117
H	8.36962206201593	26.9026542650499	11.8949488249957
H	7.91764650870516	25.4997497424556	9.87339195628532
H	8.51534044828421	23.0860011259894	9.88521069318662
H	9.52218618994024	22.0585642265707	11.8837736537055
H	9.36744200749987	25.8705557770115	13.9147633567036
H	10.485511661722	24.2038714398849	14.927027534083
H	8.49108188272103	21.1118963008438	13.2538252515736
H	7.48415005693346	19.942518462643	11.6827338100747
H	6.96126178525693	17.8195652744889	10.5318285927873
H	9.55006916093679	17.7239416241211	14.7585678947219
H	10.5109139996021	14.6753839566826	15.0508738580106
C	7.84458245329747	15.3560852182803	11.0974671566644
O	8.53562866923614	14.3596079106489	11.2132170533496
O	6.9475453860615	15.5386881153201	10.1044783255679
H	7.0367171021211	14.7660459461641	9.47814162815437                          
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
