&CONTROL
    calculation   = "relax"
    forc_conv_thr =  1.00000e-03
    nstep         = 400
    restart_mode  = "restart"
    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	3.04686026787263	15.5159049634776	15.0834980934898
C	2.37656	15.30004	13.93968
O	2.11848703750937	14.1703270215376	13.5338939142468
C	6.25967707218192	21.9752974537493	13.4391079138883
C	5.80722275154577	21.0764670238524	12.4097314258281
C	4.64021179916109	20.4014008387704	12.5480255411256
C	3.81858772699294	20.5042494405009	13.7936419265918
C	4.1931444779752	21.6682509117198	14.7021365996251
C	5.47802838848769	22.2648364838613	14.5269124941208
C	3.33824294812126	22.0372995984491	15.7205920067111
C	2.05638086443391	21.43436476819	15.7657989545746
C	1.0180936860044	21.5745774793889	16.8238327925108
O	-0.113058621085656	20.8760669556472	16.4013168864754
C	1.54524777054703	20.6448564000906	14.7752384957308
C	0.15681526454495	20.3224665848634	15.1122383497494
O	1.06970749574505	22.1415221924705	17.886025624426
O	-0.695133524302021	19.7096006529998	14.517444356771
C	2.2946253895209	20.3254796087078	13.5173022099107
C	1.96515026277067	18.9448930861749	12.9674327240812
C	2.31122657129471	17.8007117067275	13.6896670261918
C	1.98300272599654	16.529116052567	13.2101155448857
C	1.29531524135505	16.3926183590084	11.9955020667184
C	0.952426500744226	17.5284328067781	11.2682346402204
C	1.28654884254137	18.7958115764144	11.7517791837551
H	7.23674034416661	22.4560659842085	13.327825012238
H	6.42528623481456	20.9376100627007	11.5177277923135
H	4.30831936676115	19.6901873995375	11.785364956491
H	4.11986400123089	19.6112393685408	14.3997614351915
H	5.81411385052912	23.0017403418786	15.2643756196354
H	3.62973506737728	22.7749454447023	16.4734646867189
H	1.99328658432983	21.0691726633903	12.7468685806726
H	2.84180953026651	17.8793648555172	14.6431614157202
H	0.424612723653598	17.4321983911203	10.3145104594315
H	1.00339142403052	19.6837809542393	11.1762252230612
H	3.37031551665964	14.6170879251475	15.3920357272474
C	1.19858188758802	15.1823178833437	11.2446423775216
O	0.356095323111965	15.0463692237206	10.0264032338831
O	1.8667801107366	14.048876958484	11.5760552674976
H	0.378302296827033	14.0513939118566	9.54782973393514  
O	6.39686026787263	15.5159049634776	15.0834980934898
C	5.72656	15.30004	13.93968
O	5.46848703750937	14.1703270215376	13.5338939142468
C	9.60967707218192	21.9752974537493	13.4391079138883
C	9.15722275154577	21.0764670238524	12.4097314258281
C	7.99021179916109	20.4014008387704	12.5480255411256
C	7.16858772699294	20.5042494405009	13.7936419265918
C	7.5431444779752	21.6682509117198	14.7021365996251
C	8.82802838848769	22.2648364838613	14.5269124941208
C	6.68824294812126	22.0372995984491	15.7205920067111
C	5.40638086443391	21.43436476819	15.7657989545746
C	4.3680936860044	21.5745774793889	16.8238327925108
O	3.23694137891434	20.8760669556472	16.4013168864754
C	4.89524777054703	20.6448564000906	14.7752384957308
C	3.50681526454495	20.3224665848634	15.1122383497494
O	4.41970749574505	22.1415221924705	17.886025624426
O	2.65486647569798	19.7096006529998	14.517444356771
C	5.6446253895209	20.3254796087078	13.5173022099107
C	5.31515026277067	18.9448930861749	12.9674327240812
C	5.66122657129471	17.8007117067275	13.6896670261918
C	5.33300272599654	16.529116052567	13.2101155448857
C	4.64531524135505	16.3926183590084	11.9955020667184
C	4.30242650074423	17.5284328067781	11.2682346402204
C	4.63654884254137	18.7958115764144	11.7517791837551
H	10.5867403441666	22.4560659842085	13.327825012238
H	9.77528623481456	20.9376100627007	11.5177277923135
H	7.65831936676115	19.6901873995375	11.785364956491
H	7.46986400123089	19.6112393685408	14.3997614351915
H	9.16411385052912	23.0017403418786	15.2643756196354
H	6.97973506737728	22.7749454447023	16.4734646867189
H	5.34328658432983	21.0691726633903	12.7468685806726
H	6.19180953026651	17.8793648555172	14.6431614157202
H	3.7746127236536	17.4321983911203	10.3145104594315
H	4.35339142403052	19.6837809542393	11.1762252230612
H	6.72031551665964	14.6170879251475	15.3920357272474
C	4.54858188758802	15.1823178833437	11.2446423775216
O	3.70609532311196	15.0463692237206	10.0264032338831
O	5.2167801107366	14.048876958484	11.5760552674976
H	3.72830229682703	14.0513939118566	9.54782973393514
O	9.74686026787263	15.5159049634776	15.0834980934898
C	9.07656	15.30004	13.93968
O	8.81848703750937	14.1703270215376	13.5338939142468
C	12.9596770721819	21.9752974537493	13.4391079138883
C	12.5072227515458	21.0764670238524	12.4097314258281
C	11.3402117991611	20.4014008387704	12.5480255411256
C	10.5185877269929	20.5042494405009	13.7936419265918
C	10.8931444779752	21.6682509117198	14.7021365996251
C	12.1780283884877	22.2648364838613	14.5269124941208
C	10.0382429481213	22.0372995984491	15.7205920067111
C	8.75638086443391	21.43436476819	15.7657989545746
C	7.7180936860044	21.5745774793889	16.8238327925108
O	6.58694137891435	20.8760669556472	16.4013168864754
C	8.24524777054703	20.6448564000906	14.7752384957308
C	6.85681526454495	20.3224665848634	15.1122383497494
O	7.76970749574505	22.1415221924705	17.886025624426
O	6.00486647569798	19.7096006529998	14.517444356771
C	8.9946253895209	20.3254796087078	13.5173022099107
C	8.66515026277067	18.9448930861749	12.9674327240812
C	9.01122657129471	17.8007117067275	13.6896670261918
C	8.68300272599654	16.529116052567	13.2101155448857
C	7.99531524135505	16.3926183590084	11.9955020667184
C	7.65242650074423	17.5284328067781	11.2682346402204
C	7.98654884254137	18.7958115764144	11.7517791837551
H	13.9367403441666	22.4560659842085	13.327825012238
H	13.1252862348146	20.9376100627007	11.5177277923135
H	11.0083193667612	19.6901873995375	11.785364956491
H	10.8198640012309	19.6112393685408	14.3997614351915
H	12.5141138505291	23.0017403418786	15.2643756196354
H	10.3297350673773	22.7749454447023	16.4734646867189
H	8.69328658432983	21.0691726633903	12.7468685806726
H	9.54180953026651	17.8793648555172	14.6431614157202
H	7.1246127236536	17.4321983911203	10.3145104594315
H	7.70339142403052	19.6837809542393	11.1762252230612
H	10.0703155166596	14.6170879251475	15.3920357272474
C	7.89858188758802	15.1823178833437	11.2446423775216
O	7.05609532311197	15.0463692237206	10.0264032338831
O	8.5667801107366	14.048876958484	11.5760552674976
H	7.07830229682703	14.0513939118566	9.54782973393514                                
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
