&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        7.030376730  15.115552532  14.036623649
C        5.857027585  15.000838150  13.389258510
O        5.118508970  14.030371708  13.448349450
C        5.715630932  19.890992038  13.658568036
C        5.442151533  18.733164666  12.828206263
C        4.764910470  18.762629224  11.590852638
C        4.478133186  17.582372207  10.918401796
C        4.865706540  16.330592200  11.427668008
C        5.529221120  16.280203440  12.669561233
C        5.791540280  17.470033720  13.349644778
H        4.430472017  19.714266306  11.170214145
H        3.941429423  17.615258029   9.967335181
H        6.277460140  17.412360093  14.327560769
H        7.109627291  14.370790451  14.702397969
C        4.650378071  15.114159859  10.575270163
O        5.447906310  14.192713445  10.492933935
O        3.510952962  15.211537558   9.865962952
H        3.495524078  14.483207874   9.175740525
H        5.803924489  19.658826331  14.729704868
C        5.862612689  21.224345482  13.389645977
C        5.987545020  22.050257250  12.200750287
C        5.886457657  23.458247635  12.659754517
C        5.905642355  22.156941945  14.552294527
C        6.360774552  21.584718873  10.959802137
C        6.603590304  22.157937205   9.662966312
C        7.078020014  21.243273674   8.684952765
C        7.333222683  21.616971593   7.371206648
C        6.389023223  23.503235962   9.272049992
C        6.647049751  23.884653157   7.961641095
C        7.109162050  22.960521413   7.019257452
O        5.886747219  23.460219861  14.074016719
O        5.932769782  21.918234497  15.737217946
O        5.829195870  24.505362227  12.065828928
H        6.548191974  20.503273181  10.960961416
H        7.236549958  20.197925006   8.976803956
C        7.803901859  20.612409176   6.358830391
H        7.289549572  23.276096575   5.987226573
H        6.481891184  24.922980449   7.660216297
H        6.021904201  24.225371855  10.001116161
V        0.012047940   2.882075453   7.837620541
V        1.786882325   1.876875177  10.234231337
V        1.788343963   1.878932819  13.717410226
V        0.011614588   2.882582060  16.112641981
O        1.787593210   2.352790427   8.207496465
O        0.011598120   2.384609132   9.816161155
O        0.011962923   2.385080968  14.134575711
O        1.788668541   2.358568902  15.742683819
O        0.008998349   4.466418980  16.176271529
O        1.785059510   0.302115875  13.716965443
O        1.782862210   0.300083837  10.237217523
O        1.788841837   2.332717139  11.975500823
O        0.011630823   2.334345174   6.117625641
O        0.015321644   4.465842742   7.773129950
V        0.011504608   7.369417040   7.848291735
V        1.790774956   6.382038343  10.238272817
V        1.790335465   6.374800152  13.705171303
V        0.014963270   7.368897806  16.094518544
O        1.792117065   6.885181668   8.241366778
O        0.012455739   6.874329459   9.844081200
O        0.013989078   6.872365802  14.098992559
O        1.791357327   6.869986441  15.703362862
O        0.023043202   8.954906350  16.114818519
O        1.788963994   4.789533710  13.678925433
O        1.790480692   4.796977697  10.260602839
O        1.788612827   6.843412054  11.972965736
O        0.013452511   6.906534201   6.113839539
O        0.001874659   8.955429717   7.827597302
V        0.024444159  11.842016972   7.852403792
V        1.794438308  10.850399679  10.257083124
V        1.788833964  10.871814667  13.695335836
V       -0.000330047  11.838967328  16.089834257
O        1.790911539  11.300179687   8.256426000
O        0.020562526  11.376809248   9.877768790
O        0.004110109  11.377878764  14.064193140
O        1.781794857  11.367458823  15.679966769
O       -0.037691248  13.417641268  16.090523014
O        1.808329557   9.288625710  13.637249517
O        1.809129368   9.267528952  10.332306168
O        1.788508858  11.408963936  11.973054687
O        0.011486821  11.384845168   6.114405496
O        0.061719706  13.420853104   7.850255602
V        3.564143082   2.879265289   7.838330954
V        5.340899422   1.869768212  10.231698239
V        5.342239081   1.868501717  13.719185464
V        3.566692850   2.880854789  16.112025247
O        5.340801989   2.353024321   8.206375169
O        3.564761952   2.376792543   9.815795846
O        3.566661082   2.378013281  14.135297414
O        5.342289193   2.351020309  15.744552744
O        3.570757749   4.464861308  16.173075391
O        5.341980714   0.291511214  13.725157481
O        5.341750429   0.292736844  10.225022877
O        5.341463993   2.315377827  11.975561448
O        3.563966684   2.334795016   6.117303826
O        3.563891077   4.463047231   7.777168542
V        3.571497763   7.373123743   7.849702146
V        5.342884818   6.373510832  10.242481953
V        5.343440778   6.374226795  13.700529507
V        3.568145265   7.366858791  16.093259842
O        5.343418598   6.864468030   8.241383310
O        3.569547039   6.874649552   9.846524168
O        3.568100736   6.869541243  14.096289142
O        5.343798572   6.868540798  15.700123530
O        3.571941167   8.952194257  16.108296480
O        5.345845323   4.789425334  13.665239279
O        5.339469693   4.788713538  10.280112776
O        5.342906561   6.858142871  11.971472919
O        3.568369997   6.911834519   6.116294392
O        3.586841889   8.960442537   7.832523699
V        3.550146873  11.821528455   7.825985688
V        5.342502863  10.943555554  10.251858309
V        5.341529874  10.955797677  13.680218758
V        3.560050242  11.876340639  16.076321778
O        5.336037468  11.408829866   8.259141474
O        3.549148634  11.411438555   9.866327222
O        3.550523753  11.426039138  14.079889837
O        5.346860292  11.393229975  15.683494113
O        3.543175800  13.450533239  16.144867565
O        5.336632109   9.372593690  13.613793957
O        5.355593716   9.360245913  10.318020462
O        5.342984559  11.466979702  11.962418639
O        3.567738190  11.367111422   6.108484999
O        3.486727659  13.417069167   7.806188225
V        7.116810646   2.881529733   7.838184077
V        8.894523736   1.879686752  10.233621750
V        8.896212039   1.877223259  13.716596152
V        7.118725852   2.878586211  16.112245045
O        8.894424116   2.358468530   8.208010404
O        7.116493195   2.379648961   9.815557889
O        7.118116797   2.376221101  14.135139411
O        8.895538278   2.353397929  15.743069294
O        7.118160885   4.462339027  16.172456445
O        8.900748279   0.300459208  13.713441241
O        8.897015418   0.302856483  10.234688323
O        8.894028788   2.333496951  11.975458357
O        7.119095603   2.334171158   6.118573572
O        7.114307493   4.465528020   7.774579855
V        7.118292558   7.365408565   7.849629749
V        8.896562949   6.373978269  10.237977952
V        8.895574782   6.380370344  13.704377243
V        7.115786354   7.376278542  16.091126007
O        8.895183671   6.868839135   8.239245999
O        7.118716243   6.866732033   9.846639479
O        7.117262251   6.875116330  14.095110473
O        8.893927980   6.884347791  15.700696618
O        7.102789700   8.964062132  16.104909846
O        8.894523733   4.795287887  13.682457542
O        8.899479291   4.788739726  10.265508364
O        8.898861619   6.843036727  11.970037214
O        7.118703165   6.916428170   6.109526121
O        7.113154005   8.950628191   7.839455565
V        7.125419325  11.881737041   7.864913795
V        8.893794313  10.877631177  10.247664183
V        8.888831879  10.855307667  13.683491762
V        7.130732366  11.805029924  16.120896543
O        8.902041552  11.371282617   8.264448072
O        7.130674304  11.437040706   9.861181455
O        7.135092675  11.420467663  14.072440939
O        8.892885937  11.294848251  15.685502142
O        7.186762068  13.400816056  16.143918283
O        8.872718284   9.272860638  13.603313803
O        8.868768595   9.294787922  10.308792336
O        8.896062094  11.418673265  11.967860734
O        7.117254995  11.353476712   6.123865237
O        7.148630855  13.455093260   7.782167807
H        8.609664483  21.023525346   5.729618735
H        6.978359202  20.338387867   5.679124959
H        8.172664222  19.695621707   6.844063953
