&CONTROL
    calculation   = "relax"
    forc_conv_thr =  1.00000e-03
    nstep         = 200
    pseudo_dir    = "/Users/fabiandietrich/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      2.57434   15.66737   14.53092
C      1.83921   15.43025   13.41678
O      1.24466   14.39503   13.20003
C      1.47374   20.33965   12.97462
C      1.71069   19.09275   12.27838
C      1.92497   18.92895   10.88956
C      1.98706   17.66735   10.32148
C      1.88482   16.50071   11.09443
C      1.84673   16.63080   12.50092
C      1.74346   17.90955   13.05831
H      2.02041   19.78972   10.23089
H      2.10155   17.56962    9.23960
H      1.66684   17.99497   14.14666
H      2.61113   14.82540   15.06286
C      1.81019   15.19335   10.34822
O      2.35738   14.15363   10.65615
O      1.04862   15.37424    9.24748
H      0.92030   14.50617    8.76334
H      1.29128   20.19944   14.04938
C      1.44590   21.67317   12.62998
C      1.70736   22.48106   11.45864
C      1.93558   23.86788   11.93855
C      1.27258   22.64549   13.75506
C      1.57412   22.11181   10.13717
O      8.91401    9.18777   13.72620
O      8.95569    9.18881   10.35668
O      8.92889   11.23360   12.04181
O      7.14582   11.13333    6.19558
O      7.13108   11.25309   14.19267
O      8.91364   11.18719   15.79324
O      1.61193   23.91205   13.31101
O      0.89270   22.44962   14.88700
O      2.25942   24.86973   11.35474
H      1.00573   21.18617   10.00256
O      7.20309   13.25862    7.79734
V      7.13079   11.64786   16.19883
O      8.96328   11.22362    8.30684
O      7.15889   13.24395   16.31269
H      4.49937   21.22486    6.41723
O      6.30300   15.18267   14.72763
C      5.52841   14.93413   13.65633
O      4.97370   13.87807   13.41812
C      5.03081   19.77327   13.82584
C      5.16721   18.64418   13.04560
C      5.16900   18.78932   11.54455
C      5.37166   17.51674   10.81385
C      5.38624   16.28945   11.40370
C      5.39792   16.20501   12.85740
C      5.25818   17.34933   13.60793
H      4.10105   19.02902   11.29095
H      5.39166   17.57329    9.72359
H      5.24864   17.26376   14.69735
H      6.44276   14.35200   15.27556
C      5.39429   15.08171   10.50177
O      5.88864   14.00296   10.76802
O      4.77543   15.37483    9.33717
H      4.65967   14.53923    8.80303
H      4.91571   19.71901   14.91156
C      5.06607   21.02271   13.16765
C      5.46097   21.20568   11.86616
C      5.52506   22.65650   11.63019
C      4.79345   22.35067   13.77606
C      5.95304   20.04126   11.03516
C      5.92708   20.19125    9.52534
C      6.83119   19.46797    8.73227
C      6.84696   19.60024    7.34086
C      5.02109   21.03933    8.89465
C      5.04896   21.24475    7.50769
C      5.96596   20.51789    6.74467
O      5.06764   23.31530   12.82188
O      4.39381   22.61395   14.88527
O      5.86677   23.31376   10.67929
H      7.01347   19.89233   11.32650
H      7.53623   18.77943    9.20843
H      7.78036   18.77679    6.49388
H      6.02895   20.68934    5.66538
O      7.18041   11.26293    9.90870
H      4.30921   21.58912    9.50828
O      9.54760   15.21805   14.79430
C      8.99939   14.87032   13.61164
O      8.60842   13.75199   13.33634
C      8.62032   19.72008   13.53547
C      8.91689   18.56817   12.71384
C      9.24138   18.52825   11.34328
C      9.26832   17.32074   10.66861
C      9.05898   16.08690   11.31383
C      8.95735   16.08961   12.72204
C      8.83726   17.32238   13.37100
H      9.44834   19.44333   10.78807
H      9.45664   17.30898    9.59320
H      8.66016   17.31160   14.44918
H      9.71669   14.39712   15.33992
C      8.91874   14.88528   10.41498
O      9.33271   13.76114   10.62112
O      8.25207   15.26610    9.30237
H      8.05122   14.46066    8.74104
H      8.32951   19.40819   14.54881
C      8.53844   21.08733   13.44348
C      8.75891   22.19083   12.51336
C      8.63522   23.43505   13.32197
C      8.07888   21.72064   14.71586
C      8.92069   22.11618   11.14744
C      9.09119   23.05602   10.06557
C      9.12822   22.48757    8.76357
C      9.31923   23.25314    7.61609
C      9.24934   24.45656   10.18019
C      9.42986   25.22906    9.03982
C      9.46999   24.64205    7.77412
O      8.16317   23.08701   14.60931
O      7.64849   21.19333   15.71971
O      8.85218   24.59338   13.08074
H      8.87716   21.09050   10.76769
H      8.98223   21.40556    8.65601
H      9.34503   22.63333    6.25099
H      9.62271   25.26758    6.88771
H      9.54948   26.31153    9.14271
H      9.23696   24.92617   11.16178
V      7.18816   11.66430    7.91131
V      8.96177   10.77393   10.31939
V      8.90736   10.77276   13.76635
C      1.60944   23.12828    8.78898
C      1.64646   22.55982    7.48697
C      1.83747   23.32539    6.33949
C      1.76759   24.52881    8.90360
C      1.94810   25.30132    7.76323
C      1.98824   24.71430    6.49752
H      1.50048   21.47781    7.37941
H      1.86328   22.70558    4.97439
H      2.14095   25.33983    5.61111
H      2.06772   26.38379    7.86612
H      1.75521   24.99843    9.88518
V      0.03811    2.79808    7.92761
V      1.81413    1.78891   10.32124
V      1.81440    1.78970   13.80857
V      0.03684    2.79857   16.20172
O      1.81436    2.27210    8.29614
O      0.03752    2.29369    9.90467
O      0.03735    2.29471   14.22504
O      1.81377    2.27280   15.83412
O      0.03503    4.38281   16.26377
O      1.81542    0.21282   13.81403
O      1.81372    0.21185   10.31582
O      1.81408    2.23604   12.06469
O      0.03722    2.25250    6.20733
O      0.03820    4.38232    7.86491
V      0.04980    7.27131    7.94232
V      1.82453    6.27516   10.32806
V      1.81610    6.27333   13.79447
V      0.03817    7.27188   16.17989
O      1.82355    6.77618    8.32993
O      0.04857    6.77170    9.93775
O      0.03889    6.76544   14.18770
O      1.81355    6.77244   15.79298
O      0.04302    8.85985   16.18270
O      1.82001    4.68795   13.77070
O      1.82531    4.68979   10.35108
O      1.82047    6.73885   12.06142
O      0.04128    6.82601    6.20294
O      0.05699    8.85857    7.93595
V      0.09505   11.67174    7.91736
V      1.86584   10.77757   10.33781
V      1.79594   10.76247   13.76592
V      0.01738   11.65772   16.19465
O      1.87033   11.22827    8.32226
O      0.08832   11.24984    9.91362
O      0.02644   11.27158   14.17414
O      1.80108   11.22057   15.77640
O     -0.01329   13.25227   16.28705
O      1.80193    9.17891   13.70071
O      1.88024    9.19456   10.40596
O      1.81809   11.29517   12.05464
O      0.06637   11.15810    6.19994
O      0.11998   13.26635    7.82294
V      3.59177    2.79830    7.92864
V      5.36823    1.79126   10.32250
V      5.36729    1.79052   13.80841
V      3.59060    2.79834   16.20231
O      5.36849    2.27322    8.29676
O      3.59123    2.29329    9.90474
O      3.59079    2.29466   14.22564
O      5.36712    2.27130   15.83432
O      3.59156    4.38236   16.26280
O      5.36738    0.21360   13.81128
O      5.36998    0.21428   10.31922
O      5.36750    2.24023   12.06529
O      3.59086    2.25319    6.20798
O      3.59277    4.38227    7.86750
V      3.60231    7.27072    7.93647
V      5.37525    6.28180   10.32874
V      5.36670    6.28000   13.79257
V      3.58961    7.26654   16.18506
O      5.37819    6.77733    8.32878
O      3.59976    6.77544    9.93341
O      3.59092    6.77308   14.18854
O      5.36821    6.77394   15.79340
O      3.58778    8.85239   16.20875
O      5.36784    4.69483   13.76478
O      5.37298    4.69668   10.35599
O      5.37065    6.75216   12.06133
O      3.59409    6.80470    6.20508
O      3.60646    8.85757    7.90760
V      3.64355   11.72204    7.91330
V      5.40402   10.77528   10.33320
V      5.34767   10.79007   13.77380
V      3.55458   11.76024   16.15510
O      5.39818   11.22046    8.31264
O      3.63569   11.29319    9.93760
O      3.56397   11.28429   14.16606
O      5.34074   11.27736   15.77561
O      3.49079   13.35366   16.17474
O      5.33241    9.20546   13.73523
O      5.39106    9.19110   10.38618
O      5.39576   11.27006   12.05140
O      3.59887   11.28514    6.17605
O      3.67856   13.31760    7.88011
V      7.14527    2.79890    7.92766
V      8.92029    1.79000   10.32201
V      8.92022    1.79039   13.80795
V      7.14372    2.79718   16.20284
O      8.92097    2.27113    8.29626
O      7.14475    2.29733    9.90521
O      7.14373    2.29488   14.22579
O      8.92045    2.27106   15.83384
O      7.14400    4.38111   16.26589
O      8.91981    0.21339   13.81078
O      8.91808    0.21284   10.31863
O      8.92042    2.23932   12.06488
O      7.14416    2.25040    6.20822
O      7.14761    4.38312    7.86285
V      7.15641    7.27067    7.94099
V      8.92969    6.28078   10.33135
V      8.91917    6.28090   13.79467
V      7.14025    7.27667   16.17902
O      8.93145    6.77435    8.33089
O      7.15313    6.77312    9.93599
O      7.14226    6.77744   14.18615
O      8.91924    6.78374   15.79075
O      7.12799    8.86505   16.18270
O      8.91284    4.69561   13.76950
O      8.92841    4.69569   10.36138
O      8.92505    6.75218   12.06281
O      7.15149    6.82691    6.20132
O      7.16042    8.85785    7.93501
