&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          6.54446       15.37393       14.54809
C          5.76451       15.04361       13.49296
O          5.30652       13.92678       13.32751
C          5.57099       20.00625       13.50703
C          5.19219       18.71313       12.78220
C          4.54818       18.67890       11.54486
C          4.46237       17.48558       10.83661
C          4.90998       16.25873       11.34937
C          5.45405       16.25916       12.65796
C          5.64547       17.49339       13.29448
H          4.12001       19.57465       11.09470
H          4.02205       17.50025        9.83951
H          6.18641       17.47636       14.23943
H          6.71927       14.54557       15.08699
C          4.86514       15.07316       10.41958
O          5.42419       14.00354       10.58967
O          4.16976       15.37393        9.30043
H          4.10824       14.55254        8.73322
C          5.27951       21.29229       12.77810
C          5.58065       21.65227       11.37705
C          4.88015       22.43905       13.40261
C          4.79397       23.53056       12.39254
O          5.23226       23.00527       11.17638
O          4.41009       24.66230       12.51980
O          6.09127       21.02206       10.47793
C          4.60540       22.57833       14.78475
C          4.67424       21.46526       15.58335
C          5.21485       20.13835       15.07063
C          4.62206       18.96648       15.80062
C          4.33734       21.52011       16.97637
C          4.17515       20.38469       17.72391
C          4.22888       19.09183       17.09482
H          4.33635       23.55827       15.18920
H          4.14469       22.50368       17.41764
C          3.90605       20.46234       18.78213
H          3.90621       18.20963       17.65520
H          4.62875       17.98086       15.33312
H          6.22248       20.16352       15.54826
H          6.67477       19.93460       13.50119
O          3.00494       15.37404       14.53783
C          2.21723       15.04647       13.48738
O          1.75720       13.93040       13.32346
C          2.01785       20.01287       13.49767
C          1.63972       18.71624       12.77837
C          0.99466       18.67970       11.54179
C          0.91122       17.48650       10.83254
C          1.35940       16.26052       11.34669
C          1.90530       16.26283       12.65438
C          2.09535       17.49715       13.29107
H          0.56232       19.57505       11.09524
H          0.47370       17.50237        9.83399
H          2.63762       17.47807       14.23528
H          3.17509       14.54564       15.07749
C          1.31553       15.07282       10.41992
O          1.88864       14.00956       10.58431
O          0.60455       15.36562        9.30895
H          0.55867       14.54795        8.73517
C          1.72234       21.29733       12.76597
C          2.01985       21.65900       11.36365
C          1.31859       22.44223       13.39071
C          1.22872       23.53438       12.38273
O          1.66833       23.01217       11.16596
O          0.84058       24.66450       12.51298
O          2.52851       21.03123       10.46170
C          1.04302       22.58159       14.77272
C          1.11781       21.47053       15.57330
C          1.66641       20.14635       15.06206
C          1.07863       18.97214       15.79250
C          0.78363       21.52535       16.96721
C          0.63109       20.38927       17.71560
C          0.68488       19.09643       17.08610
H          0.76653       23.56040       15.17468
H          0.58360       22.50715       17.40922
C          0.36858       20.46542       18.77553
H          0.36196       18.21340       17.64487
H          1.08894       17.98647       15.32588
H          2.67392       20.18031       15.53958
H          3.12137       19.94586       13.49045
O         10.09960       15.37189       14.56036
C          9.31330       15.04688       13.50804
O          8.85057       13.93214       13.34187
C          9.13370       20.01753       13.51026
C          8.75613       18.71985       12.79211
C          8.11488       18.68473       11.55372
C          8.01791       17.48934       10.85121
C          8.45790       16.26164       11.36714
C          9.00574       16.26377       12.67408
C          9.20304       17.49868       13.30824
H          7.69763       19.58178       11.09741
H          7.57250       17.50275        9.85656
H          9.74289       17.48131       14.25406
H         10.27304       14.54251       15.09770
C          8.40401       15.07550       10.43828
O          8.96913       14.00778       10.59939
O          7.69278       15.37679        9.32929
H          7.63313       14.55913        8.75666
C          8.83986       21.29990       12.77425
C          9.14139       21.65609       11.37174
C          8.43226       22.44678       13.39317
C          8.33857       23.53255       12.37784
O          8.78641       23.00611       11.16567
O          7.94189       24.66064       12.49838
O          9.65558       21.02564       10.47461
C          8.15483       22.59125       14.77458
C          8.22436       21.48114       15.57702
C          8.77240       20.15511       15.07086
C          8.17830       18.98396       15.79972
C          7.88061       21.53922       16.96805
C          7.71989       20.40534       17.71793
C          7.78038       19.11120       17.09195
H          7.87825       23.57069       15.17473
H          7.67900       22.52293       17.40484
C          7.44295       20.48432       18.77380
H          7.45249       18.22961       17.65004
H          8.18354       17.99798       15.33338
H          9.77635       20.18762       15.55587
H         10.23724       19.95126       13.51120
V          0.07300        2.83103        7.69585
V          1.84881        1.82000       10.08848
V          1.85233        1.81812       13.57476
V          0.07657        2.82849       15.96898
O          1.84944        2.30640        8.06415
O          0.07256        2.32489        9.67172
O          0.07559        2.32442       13.99172
O          1.85235        2.30120       15.60039
O          0.07893        4.41252       16.03083
O          1.85292        0.24144       13.57762
O          1.84909        0.24341       10.08267
O          1.84975        2.26799       11.83193
O          0.07388        2.28526        5.97538
O          0.07376        4.41514        7.63591
V          0.09177        7.31503        7.72687
V          1.86663        6.32207       10.11264
V          1.86718        6.32388       13.57198
V          0.09272        7.31487       15.96177
O          1.86711        6.81445        8.11416
O          0.09031        6.81444        9.72018
O          0.09083        6.81692       13.96642
O          1.86753        6.81560       15.57334
O          0.09643        8.90138       15.96490
O          1.86769        4.73888       13.53799
O          1.86533        4.73717       10.14345
O          1.86702        6.80108       11.84288
O          0.09159        6.87193        5.98760
O          0.09436        8.90210        7.73039
V          0.10789       11.71463        7.71973
V          1.88132       10.85276       10.14835
V          1.88031       10.86170       13.58301
V          0.10610       11.71539       16.01204
O          1.88174       11.26276        8.12651
O          0.10545       11.34677        9.73369
O          0.10522       11.34591       14.00215
O          1.88388       11.26896       15.60747
O          0.10370       13.30780       16.13564
O          1.87959        9.27736       13.52520
O          1.87863        9.26843       10.20645
O          1.88664       11.34764       11.86319
O          0.10442       11.18184        6.00740
O          0.11700       13.30600        7.60246
V          3.62649        2.83157        7.69574
V          5.40144        1.81969       10.08865
V          5.40560        1.81880       13.57469
V          3.62963        2.82769       15.96914
O          5.40247        2.30555        8.06414
O          3.62587        2.32724        9.67203
O          3.62905        2.32460       13.99164
O          5.40556        2.30121       15.60076
O          3.63123        4.41171       16.03089
O          5.40656        0.24215       13.57741
O          5.39923        0.24312       10.08348
O          5.40326        2.26873       11.83194
O          3.62656        2.28465        5.97552
O          3.62831        4.41572        7.63508
V          3.64480        7.31172        7.72454
V          5.41936        6.32251       10.11295
V          5.42016        6.32689       13.57373
V          3.64424        7.31464       15.96249
O          5.42042        6.81355        8.11323
O          3.64367        6.81673        9.71979
O          3.64364        6.82055       13.96736
O          5.42106        6.82148       15.57386
O          3.64386        8.90122       15.97186
O          5.41787        4.74179       13.54325
O          5.41677        4.73766       10.14361
O          5.42165        6.80073       11.84348
O          3.64350        6.86478        5.98628
O          3.64675        8.89859        7.72184
V          3.65939       11.71913        7.71837
V          5.43203       10.84816       10.14307
V          5.43260       10.85680       13.58048
V          3.66121       11.71874       16.00840
O          5.43498       11.27031        8.12596
O          3.65763       11.34763        9.73052
O          3.65851       11.34652       14.00100
O          5.43779       11.26378       15.60590
O          3.66400       13.31176       16.12479
O          5.42572        9.27225       13.52598
O          5.42538        9.26346       10.19410
O          5.43676       11.33834       11.85969
O          3.66075       11.19009        6.00555
O          3.66197       13.31080        7.60356
V          7.17980        2.83081        7.69626
V          8.95502        1.81835       10.08822
V          8.95817        1.81848       13.57518
V          7.18260        2.82854       15.96936
O          8.95581        2.30444        8.06388
O          7.17899        2.32472        9.67188
O          7.18198        2.32616       13.99159
O          8.95868        2.30215       15.60093
O          7.18411        4.41250       16.03130
O          8.95727        0.24185       13.58010
O          8.95386        0.24177       10.08209
O          8.95633        2.26639       11.83167
O          7.17983        2.28522        5.97571
O          7.18171        4.41499        7.63703
V          7.19767        7.31179        7.72457
V          8.97256        6.31963       10.11099
V          8.97289        6.32312       13.57342
V          7.19919        7.31534       15.96343
O          8.97427        6.81539        8.11364
O          7.19689        6.81554        9.71902
O          7.19774        6.82123       13.96826
O          8.97502        6.81852       15.57405
O          7.20268        8.90192       15.97487
O          8.96948        4.73810       13.54527
O          8.96996        4.73459       10.13780
O          8.97262        6.79395       11.84258
O          7.19798        6.86328        5.98661
O          7.19840        8.89863        7.72101
V          7.21460       11.72370        7.72256
V          8.98810       10.84954       10.14713
V          8.98735       10.85938       13.58182
V          7.21260       11.71858       16.00789
O          8.98806       11.26592        8.12883
O          7.21111       11.34091        9.73249
O          7.21044       11.33930       13.99909
O          8.98950       11.26630       15.60552
O          7.20947       13.31198       16.11915
O          8.98983        9.27515       13.52426
O          8.98894        9.26506       10.20397
O          8.99138       11.34503       11.86247
O          7.21482       11.19947        6.00805
O          7.22119       13.31617        7.61644
H          0.48702       21.45536       19.33120
H          7.83825       21.49765       19.37028
H          7.98899       19.49482       19.56923
H          7.25569       19.61454       19.06079
H          4.29291       19.57783       19.43062
H          1.05002       19.82885       19.49122
H         -0.61734       20.10564       18.79516
H          2.70141       19.93507       19.14859
H          4.92117       20.63080       19.25849
