&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          3.68928       14.77268       13.74677
C          2.43600       14.74291       13.25624
O          1.64324       13.82961       13.42906
C          3.30001       20.06199       14.45901
C          4.63079       19.58738       14.81348
C          2.26961       19.68059       13.64376
C          2.01375       18.47273       12.88475
C          1.25809       18.56048       11.69702
C          0.96872       17.42313       10.95600
C          1.38050       16.15239       11.38612
C          2.09329       16.04381       12.59654
C          2.40716       17.19388       13.32022
H          1.49178       20.45341       13.55683
H          0.91463       19.53875       11.34595
H          0.41665       17.50521       10.01702
H          2.90854       17.08023       14.28419
H          3.75893       14.07104       14.45940
C          1.13612       14.97071       10.49979
O          1.88664       14.00718       10.42723
O          0.02720       15.13898        9.76076
H         -0.00724       14.42714        9.05321
C          3.09871       21.35246       15.18974
C          5.14470       20.54599       15.83409
C          5.29196       18.50884       14.26336
C          6.60465       17.91748       14.40340
C          6.76756       16.63884       13.80040
C          7.72672       18.48641       15.05878
C          8.93300       17.79847       15.11398
C          7.96914       15.94886       13.88246
C          9.05958       16.52548       14.54249
O          4.20221       21.57101       16.00693
O          2.17096       22.12086       15.15610
O          6.15964       20.55725       16.48610
H          5.91480       16.17967       13.29014
H          4.68229       17.95348       13.54086
H          7.63474       19.46423       15.53017
H          9.78755       18.25638       15.62310
H         10.00431       15.97733       14.61339
C          8.06245       14.95621       13.43173
H          7.13392       14.68288       12.97565
H          8.31153       14.24259       14.18909
H          8.83316       14.97246       12.68968
V        0.014450632   2.935889357   7.748955801
V        1.788917462   1.929970789  10.144474913
V        1.794787425   1.931865559  13.627637756
V        0.018634043   2.929633978  16.025162777
O        1.789969417   2.410271989   8.117961140
O        0.014763430   2.439678308   9.726173352
O        0.018131644   2.434433476  14.047917648
O        1.794411065   2.403347280  15.657224533
O        0.022711541   4.514222786  16.086538856
O        1.796354919   0.355711978  13.624693605
O        1.780832606   0.353540001  10.146119937
O        1.793582953   2.384559441  11.885685852
O        0.015959467   2.385063108   6.030358137
O        0.013733650   4.519952127   7.681681731
V        0.025559704   7.402097034   7.756255162
V        1.797391304   6.409058156  10.149642024
V        1.803967135   6.404461637  13.609970190
V        0.025846439   7.386790138  15.999078657
O        1.799626692   6.903185798   8.151136059
O        0.024047209   6.910409477   9.753757294
O        0.026051695   6.891942725  14.002158063
O        1.803420264   6.899220315  15.607867496
O        0.020369752   8.972678133  16.009292897
O        1.807822406   4.819446500  13.578904668
O        1.787358002   4.824181278  10.179481866
O        1.802400267   6.883044327  11.880307084
O        0.027548903   6.940648285   6.024166788
O        0.032272806   8.990676380   7.736152103
V        0.009380789  11.782934187   7.731934814
V        1.798963868  10.911826327  10.157355247
V        1.809688663  10.921765514  13.600719626
V        0.023859366  11.849861586  15.983585701
O        1.793388826  11.367393927   8.162053467
O        0.007237957  11.383412818   9.776126075
O        0.014058667  11.385323160  13.995045361
O        1.810908867  11.362921690  15.603663837
O        0.008785690  13.426539122  16.047493878
O        1.809125015   9.336896542  13.554556376
O        1.813907728   9.326964715  10.201874655
O        1.804730425  11.399865222  11.875209005
O        0.019760612  11.340288978   6.012399241
O       -0.041329566  13.379583419   7.708252098
V        3.567527661   2.930360272   7.749303443
V        5.344371083   1.923061131  10.142829453
V        5.346974697   1.928746251  13.632139417
V        3.570246012   2.932381305  16.025405802
O        5.344936686   2.408116454   8.117167458
O        3.567388555   2.425823071   9.723842159
O        3.571019960   2.435996293  14.048828920
O        5.346943002   2.408050418  15.659884794
O        3.568847910   4.516818305  16.088860726
O        5.347314709   0.352324762  13.642553426
O        5.344362399   0.346569098  10.136720220
O        5.345669906   2.368856270  11.886654965
O        3.567464228   2.383630072   6.030154481
O        3.566741444   4.514931743   7.687145401
V        3.580223750   7.382303462   7.761266208
V        5.352995416   6.383654020  10.146068787
V        5.352812249   6.398372706  13.614272817
V        3.577421568   7.396876795  16.003167834
O        5.351865777   6.872902853   8.146037212
O        3.578831567   6.887946181   9.756016587
O        3.578494574   6.902334438  14.003831775
O        5.352842078   6.906069953  15.609839812
O        3.572218547   8.986281215  16.020887255
O        5.344701911   4.813068406  13.600168274
O        5.349638960   4.798378776  10.172885075
O        5.357301317   6.849767787  11.877474592
O        3.575066271   6.937700377   6.018841245
O        3.597050345   8.967678251   7.753561274
V        3.576955923  11.864736405   7.786124756
V        5.359639288  10.881419568  10.160056042
V        5.359310462  10.835328161  13.588020885
V        3.599543197  11.753367113  16.042964948
O        5.365176029  11.390090931   8.182793782
O        3.587048700  11.416631062   9.771646113
O        3.604462166  11.379599475  13.985486722
O        5.364446847  11.256110839  15.594226551
O        3.668179857  13.349869676  16.046928586
O        5.359787865   9.253876567  13.490220608
O        5.351543829   9.298756298  10.224004036
O        5.354261815  11.423755639  11.878974763
O        3.586452805  11.326791112   6.046182278
O        3.568729119  13.437956481   7.695738605
V        7.122088141   2.931467849   7.750466216
V        8.899838353   1.929514853  10.144070468
V        8.899767752   1.935520839  13.627156407
V        7.124551466   2.932271091  16.026012662
O        8.898890849   2.408110384   8.117571080
O        7.121864509   2.426528827   9.724515690
O        7.122660297   2.436920407  14.049170185
O        8.900401023   2.405558511  15.657640316
O        7.125807573   4.516749653  16.088249410
O        8.898626915   0.359491589  13.624437952
O        8.906794297   0.353036008  10.146825128
O        8.897662718   2.387281243  11.884666712
O        7.122929566   2.385240749   6.030794722
O        7.125423359   4.516090454   7.688639602
V        7.124138935   7.381952602   7.756033858
V        8.908820517   6.406129923  10.143981024
V        8.909474453   6.390173611  13.613855953
V        7.135831622   7.381218760  16.001750926
O        8.908171203   6.914042270   8.147607089
O        7.127393729   6.883963707   9.750515519
O        7.132603333   6.883102740  14.007260358
O        8.911341672   6.883617188  15.610717478
O        7.149623106   8.967967014  16.018441594
O        8.911531643   4.804726695  13.592007020
O        8.918951135   4.820932670  10.154358358
O        8.905582139   6.854604733  11.881058980
O        7.131736193   6.924698956   6.020914362
O        7.101023732   8.968380722   7.737758160
V        7.147824633  11.844701242   7.763447996
V        8.908258278  10.842917011  10.170428129
V        8.908967672  10.852665814  13.606001203
V        7.118613704  11.825169240  15.996625177
O        8.905834466  11.284099079   8.168584009
O        7.143628557  11.397801077   9.795901203
O        7.127590338  11.375941568  13.963479860
O        8.899520938  11.358282210  15.585025765
O        7.065771903  13.404509625  15.976690300
O        8.911059660   9.269996202  13.537793090
O        8.899768222   9.259764017  10.242641220
O        8.916845472  11.401738848  11.887547256
O        7.132998010  11.391501564   6.024267992
O        7.205215444  13.422493175   7.754548936