&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        2.574064771  15.667170606  14.531235606
C        1.838987098  15.430190666  13.416658260
O        1.245215481  14.394718590  13.199260620
C        1.473517394  20.340258169  12.974134312
C        1.710493935  19.092721355  12.278298730
C        1.925605347  18.929240006  10.889650277
C        1.987541799  17.667625927  10.321430813
C        1.885299339  16.500859168  11.094191907
C        1.847235193  16.630545829  12.500995086
C        1.744784414  17.909488335  13.058694148
H        2.020510293  19.789286170  10.230087948
H        2.101666265  17.569599790   9.239283829
H        1.667452449  17.995491276  14.146913806
H        2.611416307  14.825114368  15.062001805
C        1.809806312  15.193417317  10.348330686
O        2.357017612  14.153815495  10.656650423
O        1.048715858  15.374440345   9.247473395
H        0.920729727  14.506303535   8.762761532
H        1.291609817  20.198857567  14.048577814
C        1.445096240  21.673664599  12.629900798
C        1.708938620  22.481233135  11.458158729
C        1.935758530  23.868370898  11.937192706
C        1.272633849  22.645311470  13.755966515
C        1.573489968  22.111827355  10.137320072
C        2.139874777  22.573784700   8.902439820
C        1.835366943  21.755769617   7.723443616
C        2.721637185  21.573157389   6.718653622
C        3.137618339  23.519396016   8.790573696
C        3.968181664  23.582764660   7.560169019
C        4.089949136  22.226813725   6.830639118
O        1.612576553  23.911251253  13.310633852
O        0.892855980  22.450277336  14.888324104
O        2.259167131  24.870918730  11.354177446
H        1.006037848  21.185289482  10.002110972
H        0.870378997  21.237216680   7.705631994
C        2.463238200  20.702541376   5.537565002
H        4.473264982  22.415387129   5.813004179
H        4.963437336  23.988807905   7.809447378
H        3.364401571  24.185643671   9.627226111
O        6.303059241  15.182862027  14.727624670
C        5.528420905  14.933725492  13.656474671
O        4.973796610  13.877686400  13.417745423
C        5.032851272  19.773352365  13.826172870
C        5.166702928  18.644066312  13.045819696
C        5.169001548  18.789685715  11.544499598
C        5.371897275  17.516536937  10.813898906
C        5.385947858  16.289375138  11.404223029
C        5.399138260  16.204639890  12.857876892
C        5.258029611  17.349138577  13.608478788
H        4.100510013  19.028447950  11.291201498
H        5.390972462  17.573591422   9.723410644
H        5.248162375  17.263089481  14.698147461
H        6.441897306  14.352175698  15.275106297
C        5.394333129  15.081393032  10.501721486
O        5.888875254  14.002649621  10.767594125
O        4.775253618  15.374580204   9.337295421
H        4.659662404  14.539205237   8.802536307
H        4.914848276  19.719125327  14.911771125
C        5.065189453  21.022969664  13.167682620
C        5.460852688  21.205999686  11.866626653
C        5.525295818  22.656423539  11.630276545
C        4.793102972  22.351131049  13.775908626
C        5.953174818  20.041974548  11.035191064
C        5.926298195  20.190416999   9.524809284
C        6.830776361  19.467790275   8.731755047
C        6.846630605  19.599757840   7.340458604
C        5.021000689  21.039456306   8.894509994
C        5.048325357  21.244326720   7.507487106
C        5.966248274  20.518249294   6.745089688
O        5.068176431  23.315487131  12.822016030
O        4.393434837  22.613255191  14.885408593
O        5.866915464  23.314533550  10.680051654
H        7.013519783  19.892517510  11.327371890
H        7.536071776  18.780000141   9.208300361
C        7.780115035  18.776971440   6.493643644
H        6.029801819  20.688974716   5.666203874
H        3.507458062  24.314915377   6.860483728
H        4.309191942  21.589550440   9.507578716
O        9.547311812  15.217839255  14.794300378
C        8.998996746  14.869909535  13.611626683
O        8.608775734  13.751322112  13.336157087
C        8.619594952  19.720380566  13.535204140
C        8.916461922  18.567996843  12.714024051
C        9.241789977  18.528280976  11.343804991
C        9.268425423  17.320890740  10.668797981
C        9.058939094  16.087117730  11.314089055
C        8.957118298  16.089331462  12.722036999
C        8.837252530  17.322259449  13.371193473
H        9.448223328  19.443358982  10.788443613
H        9.456849289  17.309275141   9.593109786
H        8.659527723  17.310752966  14.449092065
H        9.715666733  14.396941355  15.339887920
C        8.918550258  14.885335376  10.415034405
O        9.332494434  13.761102897  10.620786930
O        8.252050176  15.266273481   9.302341052
H        8.051542660  14.461196806   8.740577231
H        8.329349789  19.408518846  14.548621837
C        8.539220560  21.087383633  13.443875063
C        8.760095931  22.190738364  12.513146292
C        8.635622681  23.435049384  13.321361546
C        8.078936669  21.720724761  14.716121503
C        8.919886147  22.116210746  11.147028448
C        9.091553608  23.056169589  10.065200403
C        9.128187060  22.487744606   8.763244425
C        9.319272429  23.252952791   7.616105345
C        9.247911342  24.457281842  10.179607983
C        9.429893040  25.229276849   9.039337936
C        9.470090115  24.641621163   7.774015889
O        8.163555035  23.086818632  14.608913162
O        7.648383459  21.193149433  15.719766985
O        8.851895289  24.593570716  13.080358054
H        8.877297120  21.090451249  10.767133167
H        8.982702801  21.405477099   8.655728245
C        9.345409633  22.633342238   6.250719465
H        9.622324793  25.267884867   6.888260719
H        9.548609667  26.311817292   9.143343887
H        9.237032653  24.925778941  11.161510715
V        0.038053892   2.798172516   7.927622927
V        1.814079171   1.788914981  10.321257686
V        1.814442282   1.789739101  13.808575518
V        0.036823408   2.798653548  16.201702477
O        1.814306865   2.272056319   8.296192366
O        0.037454657   2.293542989   9.904728624
O        0.037368493   2.294565436  14.224981396
O        1.813761737   2.272761577  15.834103262
O        0.035015026   4.382824262  16.263782823
O        1.815568315   0.212665540  13.814062966
O        1.813690924   0.211831432  10.315736566
O        1.814078391   2.235864532  12.064708469
O        0.037181803   2.252436955   6.207326223
O        0.038079233   4.382259593   7.864923710
V        0.049770643   7.271206583   7.942396562
V        1.824535549   6.275120395  10.328048466
V        1.816136070   6.273267319  13.794513093
V        0.038187871   7.272113270  16.179945358
O        1.823507902   6.776291516   8.330002851
O        0.048586797   6.771614861   9.937893997
O        0.038873183   6.765245829  14.187821469
O        1.813521049   6.772528663  15.793090836
O        0.042932912   8.859795407  16.182627913
O        1.820283178   4.687863585  13.770690140
O        1.825338690   4.689612329  10.351095024
O        1.820506692   6.738615622  12.061480223
O        0.041374522   6.826192201   6.202975640
O        0.056816432   8.858653283   7.936104462
V        0.095123342  11.671506002   7.917507442
V        1.865770299  10.777678171  10.337916365
V        1.795933108  10.762216575  13.766041547
V        0.017401356  11.657796423  16.194746518
O        1.870425068  11.227949599   8.322250443
O        0.088354549  11.250039607   9.913899691
O        0.026420492  11.271320157  14.173900347
O        1.801044588  11.220773772  15.776626415
O       -0.013319859  13.252483637  16.287381091
O        1.801921123   9.178696091  13.700638839
O        1.880202965   9.194546732  10.406512205
O        1.818076069  11.294905489  12.054804904
O        0.066490431  11.158524263   6.199992382
O        0.120225331  13.266370280   7.823098427
V        3.591736556   2.798367421   7.928716241
V        5.368209133   1.791357140  10.322555395
V        5.367272417   1.790567206  13.808439836
V        3.590576414   2.798304762  16.202355351
O        5.368466135   2.273203347   8.296827735
O        3.591196820   2.293187832   9.904811576
O        3.590782803   2.294555018  14.225620971
O        5.367090722   2.271261777  15.834336666
O        3.591545734   4.382540601  16.262871617
O        5.367355385   0.213649346  13.811370929
O        5.369927527   0.214251862  10.319239331
O        5.367497314   2.240170416  12.065305993
O        3.590837780   2.253180631   6.208024614
O        3.592731635   4.382314286   7.867536929
V        3.602279643   7.270644893   7.936481334
V        5.375223779   6.281951647  10.328634051
V        5.366658530   6.280050885  13.792554302
V        3.589559275   7.266802342  16.185119252
O        5.378179623   6.777408944   8.328645251
O        3.599779674   6.775527203   9.933339276
O        3.590903198   6.773116949  14.188707899
O        5.368137556   6.774192625  15.793515430
O        3.587683261   8.852267936  16.208865006
O        5.367778093   4.694731542  13.764711658
O        5.372857550   4.696551779  10.355790480
O        5.370609285   6.752093968  12.061375408
O        3.593866528   6.804869118   6.205130107
O        3.606548430   8.857841397   7.907628010
V        3.643500796  11.722021372   7.913370409
V        5.403998235  10.775451604  10.333382567
V        5.347574374  10.789783257  13.773870317
V        3.554521310  11.760319388  16.155232609
O        5.398124137  11.220451314   8.312720612
O        3.635775278  11.293280360   9.937835597
O        3.563947952  11.284076279  14.166211882
O        5.340566130  11.277503182  15.775389597
O        3.490701821  13.353513852  16.175122565
O        5.332281035   9.205133605  13.735411684
O        5.391056604   9.191076158  10.386579035
O        5.395867955  11.269983368  12.051659179
O        3.598759591  11.285002081   6.176108840
O        3.678414483  13.317468044   7.880076919
V        7.145247280   2.798992617   7.927703086
V        8.920235977   1.789912845  10.322009331
V        8.920210792   1.790378615  13.807911875
V        7.143707239   2.797093898  16.202881433
O        8.920925954   2.270994324   8.296329913
O        7.144720001   2.297226694   9.905277684
O        7.143711451   2.294758598  14.225791528
O        8.920455063   2.271024064  15.833790250
O        7.143985321   4.381101549  16.265976661
O        8.919754944   0.213506245  13.810782801
O        8.917968266   0.212747091  10.318623092
O        8.920378764   2.239248166  12.064841541
O        7.144151377   2.250255869   6.208284912
O        7.147651335   4.383125702   7.862823898
V        7.156435488   7.270561188   7.940962735
V        8.929690820   6.280866852  10.331481035
V        8.919118149   6.280829491  13.794872089
V        7.140228157   7.276797054  16.179055311
O        8.931499766   6.774337103   8.330958645
O        7.153098213   6.773156933   9.935896136
O        7.142206135   6.777425056  14.186349054
O        8.919247115   6.783790024  15.790853569
O        7.128136461   8.864994812  16.182734742
O        8.912587891   4.695480674  13.769806204
O        8.928370598   4.695618529  10.361630661
O        8.925012519   6.752063544  12.062983679
O        7.151590734   6.826899489   6.201283164
O        7.160321445   8.857839265   7.934927243
V        7.188138657  11.664260365   7.911197967
V        8.961676291  10.774016326  10.319150195
V        8.907306706  10.772748589  13.766207892
V        7.130659755  11.648056812  16.198699685
O        8.963453358  11.223722723   8.306727419
O        7.180302441  11.263036996   9.908445457
O        7.130986158  11.252993150  14.192862112
O        8.913727469  11.187560208  15.793262893
O        7.158818967  13.243945347  16.312751875
O        8.914024762   9.187816140  13.725818338
O        8.955656664   9.188842621  10.356366751
O        8.928637408  11.233500018  12.041568593
O        7.145732430  11.133442675   6.195443975
O        7.203212272  13.258543153   7.796926797
H       10.171360686  23.026023185   5.635366777
H        3.256833810  19.938692949   5.444094193
H        2.492978876  21.302603029   4.612017953
H        1.486164396  20.199970318   5.599408787
H        8.410703983  22.843934117   5.707806107
H        9.443352113  21.537826528   6.300713103
H        8.630747227  18.385981986   7.074043001
H        8.165316357  19.362082535   5.644280517
H        7.252442722  17.900082092   6.078258021
