&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        6.580409506  15.189248760  14.223702092
C        5.477504934  15.038405365  13.476948821
O        4.800754525  14.026330590  13.397581931
C        5.071705913  19.890711340  13.900459121
C        4.904745343  18.763679004  13.120910808
C        4.466120484  18.933666989  11.680890424
C        4.455177877  17.670836353  10.895580410
C        4.734093148  16.449102373  11.421893582
C        5.130703022  16.341357426  12.815096638
C        5.156908588  17.459582771  13.617602347
H        3.396842575  19.261282563  11.725142432
H        4.177483288  17.748587102   9.840967868
H        5.464868190  17.353728212  14.662807615
H        6.711399817  14.398512854  14.830293429
C        4.725711076  15.258052606  10.502012588
O        5.526643627  14.340334587  10.566270927
O        3.749194792  15.376616527   9.587058184
H        3.797804679  14.613223886   8.935837527
H        5.272384536  19.829021968  14.972975756
C        5.069668163  21.147008343  13.245933518
C        5.137402343  21.294014617  11.888559369
C        5.348833882  22.724040636  11.598260253
C        5.177727206  22.494406643  13.868964030
C        5.197704685  20.120271728  10.957579963
C        4.667446699  20.336880593   9.557707401
C        5.354752828  19.776895148   8.473151221
C        4.884893263  19.899925267   7.162305200
C        3.475670237  21.030680396   9.321688408
C        3.000654433  21.175002449   8.018249908
C        3.699147995  20.619295187   6.947172155
O        5.324465858  23.421060987  12.842450896
O        5.153466397  22.797392499  15.035234633
O        5.529573180  23.306700713  10.561415530
H        6.272626486  19.848168865  10.859045664
H        6.285202177  19.224208688   8.652582854
C        5.639278881  19.294914301   6.010581208
H        3.326105899  20.752485139   5.925898305
H        2.082218616  21.740976364   7.836325014
H        2.922034814  21.475186605  10.155301948
V        0.032397002   2.904259256   7.815768594
V        1.808652500   1.899364748  10.211622491
V        1.809065493   1.902168604  13.694844622
V        0.032650867   2.906782867  16.090641446
O        1.808856481   2.377296548   8.184840557
O        0.032233416   2.404196093   9.792821587
O        0.032836294   2.409501988  14.112796480
O        1.809431602   2.381713080  15.721011668
O        0.032052784   4.490818386  16.154892669
O        1.806138377   0.325707857  13.694762003
O        1.808014044   0.322922441  10.214156474
O        1.809487366   2.355356659  11.952837233
O        0.033030250   2.358442679   6.095336158
O        0.033922300   4.488419034   7.753439533
V        0.024929849   7.385678007   7.830088601
V        1.802140769   6.394096499  10.220107359
V        1.801410408   6.390773352  13.686020314
V        0.023463843   7.382211269  16.076457696
O        1.804156841   6.896532601   8.222978074
O        0.025137531   6.891546784   9.825761193
O        0.023567573   6.884371700  14.081200846
O        1.802289495   6.889729270  15.683846375
O        0.022407916   8.968528822  16.096324218
O        1.802392680   4.805923341  13.659815231
O        1.799635612   4.809201583  10.243523432
O        1.800284930   6.858772647  11.953456348
O        0.026483927   6.923001136   6.095897424
O        0.019336068   8.972094083   7.809066770
V        0.026880012  11.867459079   7.839162164
V        1.799250012  10.874878171  10.241181457
V        1.778362218  10.868383925  13.676933995
V       -0.000177138  11.853911380  16.074772242
O        1.797521628  11.340584800   8.246137440
O        0.024286210  11.406872224   9.864553152
O        0.001279439  11.401028239  14.046638187
O        1.775000061  11.359043270  15.664336402
O       -0.018214948  13.432908755  16.075705470
O        1.770535645   9.285821655  13.602703610
O        1.803859045   9.292430855  10.309534797
O        1.793732880  11.422638876  11.959885425
O        0.010862703  11.407209539   6.101534652
O        0.051686840  13.446331067   7.830387784
V        3.584284329   2.905656722   7.816185484
V        5.361702770   1.894947041  10.208959846
V        5.362897582   1.894486714  13.696693222
V        3.586096953   2.906240996  16.089736479
O        5.361124879   2.380367378   8.183868075
O        3.585469196   2.403182079   9.793343255
O        3.586698427   2.403200938  14.112904268
O        5.362119594   2.378199474  15.722340319
O        3.586770004   4.490616184  16.151091420
O        5.362996294   0.317965005  13.703147977
O        5.361700461   0.318461396  10.201571246
O        5.363134423   2.340879376  11.952891214
O        3.584990722   2.361477071   6.095294471
O        3.582012557   4.489817879   7.755173164
V        3.581006689   7.389858014   7.834698079
V        5.357096359   6.389621166  10.222067152
V        5.355795598   6.389920574  13.683917640
V        3.577463109   7.386383128  16.072646330
O        5.355474033   6.886207846   8.223086735
O        3.580514619   6.885241277   9.828944213
O        3.578896865   6.885111519  14.077233043
O        5.354550741   6.889316655  15.682433031
O        3.576270668   8.973075739  16.078909158
O        5.359296611   4.805030389  13.654075183
O        5.359253416   4.804646000  10.252751576
O        5.356324176   6.864160247  11.952884540
O        3.579413236   6.940941215   6.097460142
O        3.586241066   8.977682300   7.830046739
V        3.568432170  11.810714344   7.807835052
V        5.347217304  10.916855854  10.237666734
V        5.339612099  10.918521714  13.664366468
V        3.557970538  11.836909057  16.065325131
O        5.343216329  11.369775206   8.240985111
O        3.563930050  11.415877295   9.850934206
O        3.549963700  11.376531206  14.070742603
O        5.345596584  11.351977211  15.668891904
O        3.559003003  13.412333436  16.136180835
O        5.356012446   9.335828379  13.591156333
O        5.353785315   9.333728656  10.303052092
O        5.342965630  11.441771490  11.949209978
O        3.563696237  11.334197029   6.095856097
O        3.561579004  13.407301634   7.757298874
V        7.137768707   2.905149789   7.815495077
V        8.914970824   1.900243387  10.210620541
V        8.916852636   1.902015099  13.694734014
V        7.138546783   2.903718268  16.090690084
O        8.915031175   2.381023854   8.184824800
O        7.137653609   2.403021980   9.792029437
O        7.138758429   2.401918461  14.113941377
O        8.916176379   2.381267649  15.721524395
O        7.136334519   4.487772598  16.153661771
O        8.921107843   0.325571885  13.694985464
O        8.915689301   0.323835396  10.210956917
O        8.914949783   2.354539801  11.952481121
O        7.139478922   2.357136212   6.096075494
O        7.136628710   4.489508772   7.751674207
V        7.131639407   7.383800250   7.831943880
V        8.909929947   6.390621585  10.219134003
V        8.907258785   6.391043224  13.685722946
V        7.128605212   7.389291258  16.073319575
O        8.908271020   6.888585886   8.220260752
O        7.132751863   6.886327768   9.827611469
O        7.130447630   6.888282368  14.078041362
O        8.904892180   6.892712350  15.684132850
O        7.123841416   8.978009477  16.085066317
O        8.906402159   4.806043692  13.662315429
O        8.912763623   4.805761464  10.242759809
O        8.909913888   6.856814016  11.952220233
O        7.129875486   6.933875217   6.092511802
O        7.130549115   8.969759857   7.821479900
V        7.125937056  11.867822107   7.850170857
V        8.902379212  10.891040835  10.234981500
V        8.886581933  10.875568839  13.668072411
V        7.117680040  11.795415286  16.105384363
O        8.906306807  11.386651507   8.251898464
O        7.129075471  11.426789038   9.848263939
O        7.123045635  11.421279481  14.054200188
O        8.888351785  11.325728275  15.666555249
O        7.123965972  13.394311991  16.132759821
O        8.881728970   9.293595568  13.587517598
O        8.894824108   9.308638704  10.301456964
O        8.893348589  11.438774451  11.952194493
O        7.123180197  11.347764115   6.107670126
O        7.120873553  13.442585745   7.772380427
H        6.471532434  18.659479176   6.351182061
H        6.065234373  20.085475426   5.367232642
H        4.972747946  18.673361444   5.387056297
