&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        3.115002269  15.304793401  14.670333940
C        2.262527815  15.044285911  13.663080692
O        1.718265482  13.969269307  13.480431903
C        2.088715428  19.882974289  14.001703287
C        1.957024569  18.774880295  13.070749230
C        1.577164179  18.841468155  11.717572887
C        1.437892057  17.679069312  10.976399755
C        1.669663153  16.398754044  11.512368073
C        2.038459219  16.310632818  12.875175978
C        2.148358349  17.492318018  13.614855496
H        1.343434460  19.798337623  11.255299241
H        1.124673111  17.751138147   9.933308101
H        2.394421347  17.404894501  14.674738311
H        3.258626011  14.474254289  15.218706361
C        1.553059845  15.220997235  10.578885318
O        2.086310041  14.138474094  10.734334584
O        0.808660750  15.539741633   9.493833801
H        0.705891071  14.722775431   8.926520817
H        1.973327154  19.554667052  15.038943907
C        2.315877258  21.224600028  13.856550692
C        2.620468630  21.908195851  12.565775221
C        2.298599284  22.271653340  14.872314629
C        2.485400121  23.561893233  14.141463908
O        2.689607841  23.275225635  12.777192583
O        2.506248327  24.696130238  14.539936927
O        2.835784320  21.458314759  11.461378686
C        2.167982532  22.427500427  16.230137486
C        2.114306828  21.621193434  17.427687199
C        2.320084138  20.228542123  17.534389663
C        2.343712343  19.599599317  18.774373478
C        1.916258613  22.342478808  18.634268362
C        1.936630958  21.716776497  19.873356240
C        2.161607163  20.339224333  19.946588467
H        2.135761369  23.500285735  16.469702767
H        1.754917011  23.424234870  18.577996004
H        1.781475229  22.299777339  20.784422273
H        2.209968416  19.848542221  20.921163535
H        5.091325806  18.610088382  17.821442837
H        2.527618939  19.628485840  16.649955426
O        6.647403813  15.431546309  14.611342034
C        5.908594812  15.144870311  13.512649734
O        5.397637226  14.055402391  13.327003020
C        6.269737081  20.110540424  13.420380152
C        5.685693030  18.852715207  12.778756091
C        4.952919658  18.867123802  11.590277429
C        4.744192726  17.682522113  10.889066610
C        5.127273274  16.422556243  11.377157388
C        5.716742559  16.378988400  12.665654831
C        6.057905279  17.596578805  13.272937686
H        4.571019029  19.800120255  11.173412571
H        4.264497833  17.731155265   9.911506857
H        6.661485128  17.527605517  14.175978506
H        6.748050965  14.594360345  15.152091171
C        4.987635242  15.241270341  10.451939128
O        5.494219856  14.144361806  10.605879612
O        4.276868470  15.568372605   9.343719481
H        4.189535277  14.742162369   8.787944291
C        6.103236226  21.401931723  12.673868591
C        6.373258967  21.677124201  11.246513859
C        5.909248066  22.611813631  13.282940942
C        5.960954639  23.684353111  12.250671867
O        6.241408302  23.062270853  11.024932321
O        5.820280659  24.870762440  12.361397755
O        6.709673290  20.947620932  10.338736365
C        5.735725100  22.811696222  14.670803903
C        5.761112984  21.717862783  15.505389048
C        6.156729247  20.336116843  15.000840369
C        5.616059100  19.234022640  15.863180658
C        5.554852597  21.857425850  16.910273824
C        5.430069695  20.770311501  17.732502168
C        5.374028181  19.448046029  17.179322427
H        5.574345029  23.821087204  15.061095139
H        5.443535104  22.867774010  17.315221007
H        5.279473643  20.912177597  18.806593166
H        2.527634774  18.521982050  18.837417881
H        5.522599603  18.226476548  15.460925296
H        7.225154249  20.344692831  15.344540192
H        7.353265380  19.907386554  13.285882969
O       10.027226973  15.398443825  14.578582816
C        9.324827080  15.061222965  13.476778037
O        8.841662873  13.959061768  13.291987098
C        9.406396739  19.936509466  13.262418559
C        9.236105157  18.730293752  12.473356473
C        8.881970984  18.669606840  11.113653028
C        8.681283577  17.442837975  10.513389834
C        8.832179584  16.220414703  11.197073749
C        9.187173131  16.257889134  12.566504351
C        9.353754965  17.510857241  13.167443896
H        8.743976722  19.581751310  10.538699850
H        8.397985227  17.411295588   9.460922033
H        9.588511213  17.534701361  14.233767486
H       10.165363642  14.580595300  15.142442403
C        8.638159024  14.983966415  10.357716500
O        9.162159035  13.897408201  10.539750652
O        7.846770537  15.277558911   9.312612341
H        7.689083113  14.458768621   8.755370922
H        9.353684781  19.718122152  14.332836587
C        9.592348213  21.264535109  12.965979548
C        9.864951821  21.828346644  11.611233024
C        9.551824716  22.404464972  13.873540939
C        9.664724463  23.622760956  13.016562321
O        9.870632380  23.213758921  11.685509874
O        9.615522406  24.787926329  13.307405699
O       10.113098289  21.278081668  10.561211673
C        9.392342838  22.669575580  15.212084222
C        9.299211625  21.907616292  16.437669459
C        9.680071875  20.557939295  16.616537494
C        9.545507959  19.928746574  17.851111477
C        8.832764567  22.607559973  17.581802681
C        8.706350207  21.981413670  18.815915291
C        9.047511533  20.631742739  18.950884848
H        9.313347534  23.753595286  15.382539284
H        8.573855489  23.667598138  17.481442763
H        8.347606344  22.540757363  19.685564221
H        8.945175284  20.141585942  19.922649257
H        9.858613670  18.885297268  17.960445243
H       10.171578770  20.016859646  15.806964082
V        0.004068904   2.901693095   7.784362480
V        1.779377801   1.892122174  10.176562843
V        1.779302366   1.892450592  13.665714552
V        0.004289127   2.902896276  16.058790934
O        1.780803502   2.378696678   8.151284020
O        0.003009467   2.396897706   9.758539922
O        0.003230936   2.399562210  14.082252077
O        1.780251765   2.377215703  15.691846214
O        0.007830213   4.487058481  16.123126643
O        1.779850579   0.316233191  13.674441730
O        1.779777157   0.315458268  10.166858775
O        1.777809773   2.335503027  11.921013587
O        0.002065972   2.356690441   6.063722102
O        0.005535317   4.486005279   7.727295440
V        0.029460909   7.363902675   7.826454416
V        1.798360334   6.371821463  10.215501654
V        1.798902214   6.383256064  13.676068431
V        0.026145680   7.368073378  16.070797705
O        1.802754432   6.860900799   8.216344197
O        0.025762931   6.874639750   9.821301006
O        0.025423485   6.879802537  14.070814796
O        1.803137379   6.878969844  15.676749720
O        0.028040748   8.954858561  16.097275863
O        1.796025456   4.798126408  13.645991173
O        1.788629854   4.786729248  10.246443421
O        1.799061563   6.852563270  11.944261355
O        0.025548426   6.908391804   6.088720323
O        0.038545493   8.949455228   7.815737821
V        0.075538475  11.838373224   7.861525323
V        1.842972512  10.898000124  10.262334624
V        1.832011153  10.916799551  13.695155299
V        0.061080125  11.787500656  16.129843627
O        1.844558111  11.351255412   8.257105126
O        0.072082361  11.406124817   9.850842835
O        0.058190022  11.399128281  14.112306932
O        1.833524417  11.314117635  15.724883063
O        0.053013714  13.382488261  16.209515264
O        1.820954637   9.332729162  13.630442465
O        1.831945179   9.313604774  10.315656327
O        1.841322610  11.405046440  11.972924893
O        0.069192147  11.313894315   6.141700578
O        0.107984897  13.432440236   7.788143536
V        3.557600709   2.905884895   7.785013575
V        5.333117476   1.901491081  10.179772892
V        5.332310482   1.899959374  13.662115920
V        3.557466654   2.903278331  16.059140876
O        5.333262549   2.380702268   8.153176576
O        3.555692994   2.401666094   9.760228774
O        3.555429010   2.401876634  14.081768803
O        5.333227516   2.377535707  15.689258551
O        3.560176203   4.487327392  16.123748999
O        5.332138366   0.323624992  13.657539536
O        5.334334276   0.324725275  10.181646769
O        5.331804159   2.355880421  11.921109801
O        3.557342171   2.359373249   6.065161543
O        3.560277492   4.490643400   7.724858927
V        3.578413456   7.364424602   7.832453084
V        5.356269226   6.376961798  10.213474298
V        5.351786361   6.386858718  13.674368112
V        3.578428591   7.380149887  16.063892519
O        5.356568918   6.874835449   8.217521225
O        3.577492490   6.860388496   9.823270051
O        3.575735574   6.880244289  14.067931977
O        5.353202574   6.883369735  15.673843257
O        3.577452469   8.968726476  16.067902848
O        5.348518718   4.801759498  13.644047183
O        5.360098965   4.791875658  10.241314010
O        5.354184086   6.854100974  11.942626721
O        3.580105380   6.937459867   6.086315775
O        3.572152602   8.950155349   7.850463967
V        3.630980719  11.776327808   7.856966780
V        5.402921343  10.886240504  10.264010921
V        5.380871437  10.878607476  13.693641450
V        3.618048686  11.716640921  16.149517876
O        5.393509566  11.276110462   8.238042392
O        3.627350347  11.385153477   9.855156785
O        3.614968325  11.383823557  14.114646651
O        5.388111911  11.260571716  15.721517307
O        3.651326997  13.308879160  16.279807955
O        5.369914956   9.294676482  13.617898431
O        5.407380475   9.301930779  10.322312106
O        5.398885491  11.386938063  11.979129608
O        3.608186315  11.215354406   6.146669184
O        3.673492343  13.367087052   7.743614303
V        7.110621730   2.904819891   7.783907442
V        8.885191540   1.894080986  10.176531020
V        8.885589916   1.894226469  13.664280018
V        7.110035026   2.904396380  16.058264683
O        8.885793446   2.377603680   8.150676925
O        7.110487094   2.403916127   9.759720617
O        7.110019914   2.402716335  14.081183174
O        8.885942983   2.379636925  15.690147646
O        7.110696981   4.488829600  16.123232371
O        8.883643485   0.317970780  13.670182115
O        8.881995441   0.317571871  10.168564839
O        8.886090714   2.340105822  11.920495747
O        7.107591261   2.358707093   6.063443926
O        7.113678651   4.489279313   7.724061576
V        7.136039502   7.369162585   7.828498835
V        8.908088310   6.380883210  10.214024454
V        8.907459856   6.387728919  13.672431967
V        7.134675924   7.368944495  16.063937838
O        8.909429059   6.870847176   8.215102928
O        7.133480606   6.873989703   9.821091713
O        7.131150919   6.877493752  14.067859867
O        8.908270263   6.870897863  15.675644630
O        7.147574285   8.955800851  16.068894043
O        8.904599557   4.802817383  13.634820464
O        8.905490169   4.796120210  10.244969915
O        8.908840475   6.865151195  11.942087527
O        7.129155905   6.926130381   6.088580475
O        7.148118323   8.956319124   7.834064252
V        7.163622725  11.745072809   7.814213791
V        8.946082517  10.929657643  10.255003642
V        8.946395666  10.895667571  13.698675127
V        7.161731890  11.735981426  16.114391074
O        8.952206182  11.371407593   8.239491090
O        7.165240778  11.407077887   9.838678728
O        7.161671624  11.362990164  14.114701941
O        8.949111740  11.318213610  15.719437694
O        7.135787415  13.328042565  16.232016172
O        8.955836466   9.310604837  13.642779452
O        8.942920660   9.344446211  10.280935834
O        8.936835889  11.380087503  11.981477987
O        7.175737538  11.199571998   6.112809629
O        7.118801734  13.334738784   7.665609272
