&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                       = 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          2.82170       15.37562       14.63051
C          2.04549       15.06537       13.57284
O          1.56310       13.96452       13.38169
C          1.96150       19.95061       13.58863
C          1.71408       18.77175       12.78355
C          1.25064       18.74939       11.45622
C          1.10876       17.55118       10.78162
C          1.41384       16.30816       11.36953
C          1.81217       16.29954       12.72913
C          1.93275       17.52382       13.39788
H          0.96132       19.67319       10.95603
H          0.75829       17.56194        9.74867
H          2.22805       17.50406       14.44884
H          2.98501       14.55021       15.17712
C          1.33575       15.10370       10.46302
O          1.89669       14.03772       10.63984
O          0.59976       15.39767        9.37168
H          0.50536       14.57716        8.80285
H          1.91629       19.76260       14.67131
C          2.32165       21.24372       13.31546
C          2.66648       22.05135       12.15446
C          3.11136       23.36751       12.67921
C          2.52191       22.12017       14.51161
C          2.73825       21.63241       10.84713
C          3.00582       22.26091        9.57887
C          3.27293       21.38017        8.49588
C          3.53250       21.85724        7.22144
C          2.95755       23.64889        9.31015
C          3.19566       24.11798        8.02538
C          3.49741       23.23507        6.98221
O          2.99066       23.35319       14.08733
O          2.34649       21.87808       15.68317
O          3.60049       24.32409       12.13448
H          2.56140       20.55982       10.72883
H          3.26810       20.29985        8.68376
C          3.74646       21.17045        6.39794
H          3.68561       23.60730        5.97120
H          3.14397       25.19318        7.82939
H          2.71580       24.34695       10.11090
O          6.38854       15.38225       14.63083
C          5.60286       15.07002       13.58044
O          5.10960       13.97222       13.40116
C          5.50568       19.94899       13.58529
C          5.26846       18.77179       12.77556
C          4.81022       18.74553       11.44674
C          4.66785       17.54342       10.77810
C          4.97076       16.30283       11.37198
C          5.37033       16.29960       12.73068
C          5.49036       17.52644       13.39396
H          4.52558       19.66676       10.93891
H          4.31730       17.54776        9.74538
H          5.78966       17.51211       14.44354
H          6.54887       14.55878       15.18148
C          4.89961       15.09303       10.47214
O          5.45308       14.02571       10.66464
O          4.18361       15.38335        9.36735
H          4.09092       14.55954        8.80357
H          5.44883       19.75353       14.66547
C          5.86855       21.24353       13.32695
C          6.22245       22.05961       12.17638
C          6.66084       23.37178       12.71513
C          6.05406       22.11076       14.53201
C          6.30489       21.64872       10.86686
C          6.56958       22.29241        9.60657
C          6.84305       21.42748        8.51243
C          7.08583       21.92258        7.24152
C          6.50925       23.68355        9.35566
C          6.73071       24.16966        8.07461
C          7.02863       23.30189        7.01763
O          6.52382       23.34795       14.12140
O          5.86575       21.85982       15.69957
O          7.15662       24.33198       12.18296
H          6.13504       20.57583       10.74055
H          6.85629       20.34528        8.68710
C          7.30336       21.24940        6.40798
H          7.19960       23.68838        6.00882
H          6.66924       25.24643        7.89255
H          6.27221       24.36965       10.16802
O          9.93507       15.37007       14.61841
C          9.14542       15.06109       13.57083
O          8.64976       13.96420       13.39123
C          9.05244       19.94124       13.59229
C          8.82019       18.76648       12.77684
C          8.37725       18.74445       11.44235
C          8.23458       17.54479       10.76937
C          8.52500       16.30215       11.36450
C          8.91610       16.29442       12.72504
C          9.03237       17.51871       13.39378
H          8.10126       19.66748       10.93346
H          7.89533       17.55242        9.73227
H          9.31560       17.50102       14.44786
H         10.09273       14.54760       15.17122
C          8.44536       15.09066       10.46838
O          8.99936       14.02316       10.65900
O          7.71911       15.37865        9.37036
H          7.62053       14.55210        8.81088
H          8.98810       19.74284       14.67156
C          9.41752       21.23699       13.34065
C          9.77917       22.05913       12.19626
C         10.22494       23.36465       12.74411
C          9.59373       22.10055       14.54999
C          9.85983       21.66206       10.88345
C         10.12698       22.31639        9.62823
C         10.40448       21.45778        8.53128
C         10.63845       21.95670        7.26028
C         10.06162       23.70840        9.38308
C         10.27048       24.19911        8.10131
C         10.56560       23.33577        7.03995
O         10.07146       23.33763       14.14785
O          9.39122       21.84893       15.71521
O         10.73721       24.32053       12.21940
H          9.68233       20.59205       10.74525
H         10.43352       20.37564        8.70555
C         10.85907       21.28710        6.42475
H         10.72319       23.72615        6.03035
H         10.19702       25.27584        7.92117
H          9.82810       24.39086       10.19965
V          0.02992        2.86284        7.82189
V          1.80798        1.85329       10.21506
V          1.80905        1.85188       13.70288
V          0.03117        2.86198       16.09727
O          1.80746        2.33712        8.19064
O          0.03074        2.35775        9.79842
O          0.03215        2.35822       14.11898
O          1.80869        2.33601       15.72753
O          0.02854        4.44581       16.16441
O          1.80879        0.27469       13.70780
O          1.80967        0.27600       10.20728
O          1.80870        2.29882       11.95899
O          0.03227        2.31403        6.10202
O          0.02801        4.44660        7.75874
V          0.01118        7.34809        7.86145
V          1.78945        6.34688       10.24468
V          1.78812        6.35113       13.70939
V          0.00929        7.34962       16.09597
O          1.78799        6.84817        8.24847
O          0.01196        6.84016        9.85409
O          0.01075        6.84883       14.10170
O          1.78624        6.85025       15.70938
O          0.00747        8.93661       16.09949
O          1.79120        4.76585       13.68518
O          1.79260        4.76159       10.26737
O          1.78806        6.81734       11.97699
O          0.01075        6.90812        6.12177
O          0.00935        8.93521        7.86452
V          0.00961       11.74302        7.84596
V          1.78427       10.87023       10.26990
V          1.76711       10.87868       13.70315
V         -0.00761       11.74569       16.13039
O          1.78292       11.28583        8.25245
O          0.00838       11.36898        9.85797
O         -0.00911       11.36803       14.11895
O          1.76997       11.29237       15.72528
O         -0.01594       13.34006       16.23634
O          1.76596        9.29451       13.64299
O          1.77942        9.28611       10.32936
O          1.77858       11.36966       11.98488
O          0.00110       11.22381        6.13075
O          0.01977       13.33667        7.73748
V          3.58297        2.86462        7.82236
V          5.36096        1.85620       10.21603
V          5.36286        1.85142       13.70238
V          3.58499        2.86191       16.09654
O          5.36030        2.33923        8.19123
O          3.58384        2.36043        9.79921
O          3.58557        2.35638       14.11860
O          5.36183        2.33302       15.72716
O          3.58458        4.44592       16.16090
O          5.36416        0.27426       13.70385
O          5.36195        0.27893       10.20961
O          5.36225        2.30268       11.95950
O          3.58583        2.31680        6.10217
O          3.58010        4.44855        7.76007
V          3.56412        7.34732        7.86058
V          5.34259        6.35013       10.24443
V          5.34192        6.35567       13.70834
V          3.56182        7.34772       16.09631
O          5.34183        6.85036        8.24815
O          3.56503        6.84340        9.85307
O          3.56325        6.84906       14.10227
O          5.34027        6.85312       15.70855
O          3.55718        8.93460       16.10174
O          5.34594        4.77062       13.68228
O          5.34477        4.76482       10.26805
O          5.34063        6.82298       11.97614
O          3.56404        6.90429        6.12166
O          3.56216        8.93466        7.86091
V          3.56318       11.73624        7.84589
V          5.33931       10.86776       10.27270
V          5.32027       10.87114       13.70867
V          3.54517       11.74259       16.13100
O          5.33685       11.28112        8.25233
O          3.56180       11.36063        9.85735
O          3.54483       11.36362       14.12179
O          5.32371       11.28825       15.72810
O          3.53953       13.33649       16.23937
O          5.32080        9.28660       13.65295
O          5.34178        9.28354       10.32750
O          5.33139       11.36075       11.98962
O          3.55027       11.21791        6.13046
O          3.57588       13.32969        7.73874
V          7.13623        2.86458        7.82214
V          8.91352        1.85396       10.21511
V          8.91614        1.85158       13.70276
V          7.13753        2.86121       16.09694
O          8.91328        2.33766        8.19066
O          7.13719        2.36158        9.79919
O          7.13887        2.35662       14.11866
O          8.91489        2.33498       15.72772
O          7.13431        4.44509       16.16201
O          8.91790        0.27440       13.70700
O          8.91177        0.27668       10.20734
O          8.91585        2.29921       11.95912
O          7.13817        2.31543        6.10235
O          7.13480        4.44850        7.75878
V          7.11849        7.34732        7.86008
V          8.89526        6.34702       10.24483
V          8.89477        6.35239       13.70895
V          7.11624        7.34874       16.09637
O          8.89512        6.84732        8.24857
O          7.11885        6.84398        9.85318
O          7.11800        6.85138       14.10187
O          8.89375        6.85159       15.70931
O          7.11542        8.93550       16.10319
O          8.89631        4.76709       13.68429
O          8.89545        4.76180       10.26896
O          8.89401        6.81885       11.97676
O          7.11683        6.90366        6.12142
O          7.11994        8.93480        7.85950
V          7.11480       11.73627        7.84554
V          8.89236       10.87465       10.27189
V          8.87412       10.87794       13.70475
V          7.09877       11.74337       16.13019
O          8.89076       11.28910        8.25268
O          7.11396       11.36451        9.85761
O          7.09684       11.36208       14.12292
O          8.87802       11.29182       15.72705
O          7.08980       13.33731       16.23715
O          8.87657        9.29370       13.64449
O          8.89452        9.29070       10.33163
O          8.88113       11.37141       11.98732
O          7.10791       11.21982        6.13008
O          7.11894       13.33009        7.73831
H         11.38938       21.90485        5.62201
H          7.75463       21.64764        5.71624
H          3.24099       21.67047        5.38823
H          7.20023       20.07084        5.67129
H          7.71919       20.40318        7.05843
H          3.46030       19.97842        5.21502
H          4.18783       19.84991        6.91334
H         10.72243       20.51774        5.77695
H         11.27368       20.12828        6.94271
