&CONTROL
    calculation   = "relax"
    forc_conv_thr =  1.00000e-03
    nstep         = 400
    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                       = 252
    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        2.500091305  14.846917603  13.895498679
C        2.947450835  15.355249330  12.729109377
O        3.941258865  15.009977172  12.127488760
C        1.906997612  20.185039399  14.507871810
C        3.120961082  19.576411073  14.381193689
C        0.792373073  19.833605213  13.707030520
C        0.870387978  18.669650473  12.968727347
C       -0.055424814  18.406103063  11.923385685
C        0.126068635  17.357428010  11.067934157
C        1.164484165  16.375463062  11.278520136
C        2.026602920  16.485713699  12.331425297
C        1.989212048  17.676069628  13.262277847
H       -0.061499403  20.511527952  13.615793365
H       -0.877295293  19.112493864  11.767050152
H       -0.547287593  17.215956171  10.219035984
H        1.766318263  17.243926537  14.265121626
H        3.169812112  14.226923019  14.293681754
C        1.170009265  15.174554320  10.368261082
O        1.508463067  14.053966739  10.710841747
O        0.719459232  15.509492389   9.149457255
H        0.630144472  14.678731841   8.588277465
C        2.047343895  21.323871737  15.457696735
C        4.100524171  20.351586236  15.169481412
C        3.373231118  18.420212699  13.453328900
C        4.532214368  17.570783911  13.938868784
C        4.548120647  17.047788719  15.236564958
C        5.656000075  17.402708048  13.118690570
C        6.773493215  16.729561267  13.602466072
C        5.669897477  16.382529698  15.746614618
C        6.786275378  16.233728705  14.906890523
O        3.384094766  21.372310297  15.853907504
O        1.216233894  22.095964085  15.859121180
O        5.295236875  20.250969114  15.275691597
H        3.676102729  17.179908201  15.889413300
H        3.669853007  18.841792159  12.467693642
H        5.652276673  17.799120863  12.098093858
H        7.646862160  16.595054638  12.956369433
H        7.672278581  15.715452116  15.285578623
C        5.671421618  15.867684443  17.158523418
H        6.653285367  15.470202378  17.452410574
H        4.933853695  15.056771102  17.282637975
H        5.394685364  16.665810909  17.867219570
O        6.050091305   14.846917603  13.895498679
C        6.497450835   15.355249330  12.729109377
O        7.491258865   15.009977172  12.127488760
C        5.456997612   20.185039399  14.507871810
C        6.670961082   19.576411073  14.381193689
C        4.342373073   19.833605213  13.707030520
C        4.420387978   18.669650473  12.968727347
C        3.494575186   18.406103063  11.923385685
C        3.676068635   17.357428010  11.067934157
C        4.714484165   16.375463062  11.278520136
C        5.57660292    16.485713699  12.331425297
C        5.539212048   17.676069628  13.262277847
H        3.488500597   20.511527952  13.615793365
H        2.672704707   19.112493864  11.767050152
H        3.002712407   17.215956171  10.219035984
H        5.316318263   17.243926537  14.265121626
H        6.719812112   14.226923019  14.293681754
C        4.720009265   15.174554320  10.368261082
O        5.058463067   14.053966739  10.710841747
O        4.269459232   15.509492389   9.149457255
H        4.180144472   14.678731841   8.588277465
C        5.597343895   21.323871737  15.457696735
C        7.650524171   20.351586236  15.169481412
C        6.923231118   18.420212699  13.453328900
C        8.082214368   17.570783911  13.938868784
C        8.098120647   17.047788719  15.236564958
C        9.206000075   17.402708048  13.118690570
C        10.323493215  16.729561267  13.602466072
C        9.219897477   16.382529698  15.746614618
C        10.336275378  16.233728705  14.906890523
O        6.934094766   21.372310297  15.853907504
O        4.766233894   22.095964085  15.859121180
O        8.845236875   20.250969114  15.275691597
H        7.226102729   17.179908201  15.889413300
H        7.219853007   18.841792159  12.467693642
H        9.202276673   17.799120863  12.098093858
H        11.19686216   16.595054638  12.956369433
H        11.222278581  15.715452116  15.285578623
C        9.221421618   15.867684443  17.158523418
H        10.203285367  15.470202378  17.452410574
H        8.483853695   15.056771102  17.282637975
H        8.944685364   16.665810909  17.867219570
O        9.600091305   14.846917603  13.895498679
C        10.047450835  15.355249330  12.729109377
O        11.041258865  15.009977172  12.127488760
C        9.006997612   20.185039399  14.507871810
C        10.220961082  19.576411073  14.381193689
C        7.892373073   19.833605213  13.707030520
C        7.970387978   18.669650473  12.968727347
C        7.044575186   18.406103063  11.923385685
C        7.226068635   17.357428010  11.067934157
C        8.264484165   16.375463062  11.278520136
C        9.12660292    16.485713699  12.331425297
C        9.089212048   17.676069628  13.262277847
H        7.038500597   20.511527952  13.615793365
H        6.222704707   19.112493864  11.767050152
H        6.552712407   17.215956171  10.219035984
H        8.866318263   17.243926537  14.265121626
H        10.269812112  14.226923019  14.293681754
C        8.270009265   15.174554320  10.368261082
O        8.608463067   14.053966739  10.710841747
O        7.819459232   15.509492389   9.149457255
H        7.730144472   14.678731841   8.588277465
C        9.147343895   21.323871737  15.457696735
C        11.200524171  20.351586236  15.169481412
C        10.473231118  18.420212699  13.453328900
C        11.632214368  17.570783911  13.938868784
C        11.648120647  17.047788719  15.236564958
C        12.756000075  17.402708048  13.118690570
C        13.873493215  16.729561267  13.602466072
C        12.769897477  16.382529698  15.746614618
C        13.886275378  16.233728705  14.906890523
O        10.484094766  21.372310297  15.853907504
O        8.316233894   22.095964085  15.859121180
O        12.395236875  20.250969114  15.275691597
H        10.776102729  17.179908201  15.889413300
H        10.769853007  18.841792159  12.467693642
H        12.752276673  17.799120863  12.098093858
H        14.74686216   16.595054638  12.956369433
H        14.772278581  15.715452116  15.285578623
C        12.771421618  15.867684443  17.158523418
H        13.753285367  15.470202378  17.452410574
H        12.033853695  15.056771102  17.282637975
H        12.494685364  16.665810909  17.867219570
V        0.128812120   2.860762655   7.775995182
V        1.905107762   1.857606604  10.172137785
V        1.904543913   1.860838404  13.656245498
V        0.129471394   2.864209851  16.052540703
O        1.904744909   2.333060515   8.143889633
O        0.128964752   2.361308768   9.752890662
O        0.129453318   2.367676972  14.075395234
O        1.905016872   2.336955101  15.684150833
O        0.131771745   4.448517037  16.118414908
O        1.900588601   0.284210517  13.656785965
O        1.904478857   0.281003467  10.174800728
O        1.906054623   2.311761486  11.913734565
O        0.128284852   2.314266853   6.056123251
O        0.129558917   4.444731219   7.711107009
V        0.128861583   7.331038053   7.787576305
V        1.905735909   6.329179843  10.170572641
V        1.907359681   6.329572205  13.637922009
V        0.130675840   7.319824908  16.026784811
O        1.904119170   6.834600200   8.174247583
O        0.129219714   6.828693657   9.781799640
O        0.129467540   6.817930293  14.031879572
O        1.906295716   6.825881252  15.638030197
O        0.131362188   8.907915672  16.029859696
O        1.907802905   4.744295989  13.615636308
O        1.905032894   4.743888110  10.192767149
O        1.907510148   6.791862080  11.903005047
O        0.129478324   6.880370934   6.051220430
O        0.130957360   8.919693619   7.777150171
V        0.127472688  11.732406520   7.750702599
V        1.904935802  10.832765023  10.182885360
V        1.912103441  10.752514158  13.619079519
V        0.131231789  11.732875615  15.998913852
O        1.905225492  11.300608579   8.177867558
O        0.119851337  11.303417240   9.783370988
O        0.131942567  11.278581091  13.995291902
O        1.919055785  11.255372372  15.601476042
O        0.121847117  13.312180375  16.033016401
O        1.920013569   9.168703588  13.551630830
O        1.934680883   9.249371278  10.220743051
O        1.898216462  11.307999318  11.915926300
O        0.130863613  11.261036292   6.034188909
O        0.123658580  13.330189181   7.698216767
V        3.681534424   2.857698166   7.775551039
V        5.458449429   1.857023527  10.171570106
V        5.458869813   1.858432193  13.656303336
V        3.682297498   2.859419965  16.052099675
O        5.458551431   2.333006518   8.143658319
O        3.681750591   2.358946953   9.752103976
O        3.682047338   2.360119126  14.076091370
O        5.458882278   2.334697652  15.684143925
O        3.683138706   4.443480229  16.115434386
O        5.460082618   0.281733393  13.656694674
O        5.458808741   0.280344150  10.172469486
O        5.458391954   2.309347884  11.913800611
O        3.681765948   2.310111064   6.056126424
O        3.680886978   4.441685216   7.711232034
V        3.682679960   7.323280598   7.781870901
V        5.456961235   6.325834997  10.171392919
V        5.459346515   6.327136810  13.638551420
V        3.683298978   7.318069464  16.031032549
O        5.457791965   6.826627448   8.173957690
O        3.681954125   6.826296388   9.778067565
O        3.683901855   6.820228729  14.034435232
O        5.459804586   6.827289913  15.637136160
O        3.682743601   8.906951764  16.054183819
O        5.456670512   4.741860290  13.616624158
O        5.455338155   4.740603756  10.195630460
O        5.458954364   6.791035498  11.903565297
O        3.682324755   6.857494808   6.047400319
O        3.688712896   8.909401757   7.750652955
V        3.671699625  11.845850019   7.795455202
V        5.452646933  10.833499546  10.167638065
V        5.462734955  10.775063658  13.599506625
V        3.694558438  11.747562679  16.009300170
O        5.452435254  11.364062352   8.192219434
O        3.677255610  11.377528099   9.798753233
O        3.685639592  11.291634044  13.976422651
O        5.458332721  11.237444453  15.592970789
O        3.704903791  13.340386261  15.926859144
O        5.464186726   9.193175390  13.516288642
O        5.438565758   9.250309307  10.215396711
O        5.466082952  11.351171516  11.891514198
O        3.691374986  11.383451874   6.037729059
O        3.634334054  13.424729626   7.771485723
V        7.235054390   2.858856732   7.775701046
V        9.011868220   1.859778394  10.172405768
V        9.012674013   1.864953238  13.655606031
V        7.234742321   2.861868022  16.052017410
O        9.012026671   2.334541489   8.144335738
O        7.234835656   2.360153263   9.752274921
O        7.234824788   2.363220308  14.075812132
O        9.012255658   2.340995268  15.683483860
O        7.232169751   4.446335080  16.116389436
O        9.015500073   0.288208169  13.654927646
O        9.012313594   0.283164597  10.177319216
O        9.011210736   2.316442969  11.913277654
O        7.235816574   2.312256241   6.055823149
O        7.234766340   4.442995521   7.711617785
V        7.232498037   7.323395736   7.785364614
V        9.011542616   6.328894728  10.170828178
V        9.013474535   6.321327006  13.640846065
V        7.237348806   7.315308987  16.029612277
O        9.012408686   6.836484368   8.175111181
O        7.233338079   6.822966055   9.779480715
O        7.237001464   6.813372247  14.034503610
O        9.014332151   6.822772511  15.638934658
O        7.239206200   8.903850985  16.041109380
O        9.015668738   4.735801583  13.621486836
O        9.013521600   4.743601611  10.186680227
O        9.010967643   6.781353211  11.906109624
O        7.235775486   6.865046878   6.049378267
O        7.223157505   8.910148982   7.765995733
V        7.243501915  11.800988590   7.773894648
V        9.008484499  10.786133755  10.172054642
V        9.010435783  10.762882307  13.607423373
V        7.239529293  11.726585864  16.013925308
O        9.012921876  11.268596734   8.179997063
O        7.240353763  11.343152128   9.793335479
O        7.238933459  11.294218850  13.979702818
O        9.013688107  11.234703038  15.597490836
O        7.252109642  13.305883925  16.013455913
O        9.000267998   9.180951373  13.529263151
O        8.991410141   9.203425197  10.240555231
O        9.019798415  11.328947823  11.893827037
O        7.227820638  11.302215240   6.044774699
O        7.290899670  13.380489927   7.731341681
