&CONTROL
    calculation   = "relax"
    forc_conv_thr =  1.00000e-03
    nstep         = 500
    pseudo_dir    = "~/pseudopotentials"
    verbosity     = "low"
/

&SYSTEM
    a                         =  7.1064256e+00
    b                         =  38.55465098e+00
    c                         =  11.714943242e+00
    constrained_magnetization = "none"
    degauss                   =  2.00000e-02
    ecutrho                   =  320.D0
    ecutwfc                   =  40 
    ibrav                     = 8
    nat                       = 203
    nosym                     = .FALSE.
    nspin                     = 1
    ntyp                      = 5
    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
Li     6.993   Li.pbe-rutgers.UPF

ATOMIC_POSITIONS {angstrom}     
Li       2.179965847  26.406415667   8.867420803    1   0   1
C        5.307826756  26.706290808  10.614035643
C        5.612451920  28.204684078  10.685031917
C        3.393117703  27.926763886  10.331133443
O        4.278741788  28.817987478  10.779675282
H        6.181794472  28.498783843  11.576338077
H        6.084731182  28.594658946   9.767459027
H        5.322597541  26.196938657  11.589869827
O        2.213029083  28.143575614  10.078966864
O        3.930806470  26.707485001  10.125494742
H        5.926313513  26.157748767   9.892695834
C        5.368908317  25.721641820   4.855620906
C        6.176869053  26.137626416   6.083082151
C        3.958304533  26.384055624   6.520295494
O        5.156107091  26.252107181   7.123808022
H        6.935730780  25.407274009   6.406017674
H        6.631162163  27.134962255   5.964471112
H        5.303926492  24.636174419   4.679205149
O        2.924446595  26.650935718   7.122591865
O        4.017903307  26.186064675   5.202586586
H        5.679156533  26.231223364   3.932625071
C        2.015749176  30.651209374   7.731268800
C        1.415856340  29.845746934   6.575866297
C        3.702822678  29.717900302   6.492131718
O        2.571749152  29.568811978   5.742064641
H        0.995086639  28.879841744   6.907735618
H        0.664633763  30.389061466   5.980165011
H        1.606534004  30.394373957   8.718891131
O        4.809790390  29.400201181   6.123017703
O        3.416048900  30.259922296   7.703544761
H        1.961283701  31.742256157   7.584570977
C        2.222377649  28.148702481   2.450977564
C        2.617944972  29.622075521   2.417594442
C        4.493171834  28.332178742   2.333883753
O        4.052015343  29.570436748   2.656011363
H        2.460307512  30.090832016   1.430955391
H        2.157597826  30.228811423   3.209679416
H        1.425593248  27.877299083   1.743921416
O        5.660368988  28.001386587   2.275167123
O        3.460532852  27.488120362   2.061223502
H        1.955881137  27.804943408   3.464561066
O        3.120240535  16.270358017  13.118431287
C        2.488498574  16.157267251  11.940166697
O        2.099258979  15.117803671  11.443095386
C        1.706647233  21.009440650  12.266624969
C        1.907214166  19.906852560  11.457629935
C        1.786703083  20.041497780   9.947842647
C        2.278805167  18.817151217   9.231810184
C        2.434138944  17.612639687   9.838108560
C        2.312691980  17.494313628  11.281516997
C        2.101064696  18.623045999  12.032222113
H        0.684962136  20.003496651   9.746939817
H        2.448977731  18.889296139   8.157913696
H        2.095372392  18.540116377  13.123470880
H        3.535907845  15.388531850  13.377713678
C        3.036199230  16.467002948   9.077844931
O        4.011875560  15.875029569   9.500368276
O        2.457646966  16.208933820   7.889042940
H        2.922397887  15.402068218   7.531433355
H        1.673495830  20.900502601  13.355040198
C        1.503177470  22.264259378  11.665971301
C        1.668309964  22.517882816  10.308341779
C        1.395557226  23.921515024  10.118322016
C        1.046311314  23.490791800  12.334187476
C        2.234408672  21.432142890   9.400395433
C        1.996152903  21.649289224   7.909344702
C        1.245971772  20.794062311   7.101555920
C        1.106872195  21.028956169   5.728599508
C        2.594483444  22.762390411   7.297885257
C        2.424473167  23.025151124   5.940454744
C        1.683934639  22.150376245   5.138674408
O        0.975571025  24.487039942  11.347746058
O        0.734551668  23.706766498  13.484228881
O        1.448195528  24.693200936   9.149748481
H        3.335198467  21.493806765   9.537005600
H        0.709416051  19.937809603   7.517571946
H        0.511926788  20.331335533   5.130280456
H        1.554950145  22.359050879   4.070585606
H        2.894539669  23.899684138   5.480517191
H        3.216039650  23.425375162   7.904498718
O        7.339071451  15.219383374  14.066181961
C        6.141090653  15.371741067  13.511463037
O        5.171936419  14.646471917  13.714902575
C        5.407613787  20.188421006  13.698690994
C        5.614644043  19.077025126  12.904654759
C        5.427582941  19.165845918  11.395606391
C        6.044330656  17.989110038  10.700265858
C        6.220755115  16.783193532  11.307083366
C        6.060477259  16.672131337  12.740829684
C        5.858590680  17.806903376  13.486944794
H        4.321956676  18.996490387  11.276112127
H        6.252512250  18.037199429   9.631346578
H        5.862471225  17.734855208  14.579668043
H        7.318546925  14.432620425  14.706125686
C        6.531537158  15.542608980  10.512645563
O        6.384640330  14.426792136  10.976158124
O        6.941670557  15.813019496   9.263481151
H        7.073426493  14.948729746   8.780143717
H        5.430260198  20.111958317  14.789085620
C        5.067053274  21.400337689  13.079433405
C        5.084532679  21.622283924  11.717159554
C        4.666550558  22.999862915  11.508584029
C        4.645280726  22.639428974  13.767468413
C        5.721318417  20.577509020  10.810456981
C        5.530073619  20.776149665   9.303123994
C        5.009645440  19.814186975   8.427193422
C        4.841908055  20.074568753   7.061873327
C        5.921497125  21.996872364   8.730089473
C        5.739795235  22.265736363   7.377390241
C        5.187806512  21.312060265   6.528208388
O        4.374765496  23.581367351  12.797895901
O        4.523537669  22.865986124  14.953304580
O        4.506254439  23.704551358  10.531358986
H        6.802060492  20.741897532  11.002928388
H        4.700472049  18.840101660   8.799485400
H        4.422697314  19.293586306   6.419709231
H        5.033096972  21.534896221   5.468657466
H        6.082160378  23.224850582   6.978994789
H        6.377763589  22.759348746   9.359825524
V        0.220886903   2.519423290   7.569065617    0   0   0
V        2.003588632   1.483667839   9.963198624    0   0   0
V        2.002371086   1.486702049  13.447855923    0   0   0
V        0.213630796   2.517775393  15.840516619    0   0   0
O        2.002441633   2.067246746   7.947219366    0   0   0
O        0.223995354   1.919955201   9.527478314    0   0   0
O        0.220667416   1.916253112  13.882723816    0   0   0
O        2.001577617   2.086700010  15.459679602    0   0   0
O        0.180407330   4.103078694  15.883195677
O        2.006673745  -0.090453898  13.486214643    0   0   0
O        2.007485354  -0.093235559   9.929202422    0   0   0
O        2.001703867   1.917648790  11.705229547    0   0   0
O        0.230317715   1.987405890   5.846445128    0   0   0
O        0.200372042   4.105501276   7.537474630
V        0.165207070   7.103933013   7.617210500
V        1.944058314   6.066499357  10.019119007
V        1.950188269   6.092538540  13.472132720
V        0.165064909   7.121665592  15.882601363
O        1.942365742   6.653431141   8.028900906
O        0.167131532   6.516404956   9.607417589
O        0.170057450   6.528506393  13.888249689
O        1.947365584   6.696873856  15.464613360
O        0.142580021   8.712168149  15.921211650
O        1.957121549   4.503886128  13.455873139
O        1.948305464   4.477906045  10.042047495
O        1.944222386   6.568267808  11.741420473
O        0.168662053   6.618302058   5.886405212
O        0.164356000   8.690921096   7.602845301
V        0.119148282  11.780714358   7.694853171
V        1.895105392  10.695848364  10.072946757
V        1.901006624  10.616033161  13.504510056
V        0.133851384  11.639928219  15.927829867
O        1.887230957  11.295466983   8.080258371
O        0.119993926  11.171716232   9.665796982
O        0.131813395  11.094305815  13.913823665
O        1.890987576  11.142304359  15.521683878
O        0.201493106  13.243070614  15.867042783
O        1.905280055   9.031610962  13.428098672
O        1.905666166   9.111500421  10.090929977
O        1.891600537  11.195455942  11.801767922
O        0.094780932  11.271893549   5.963877992
O        0.167780282  13.379406241   7.701895496
V        3.784143691   2.519168441   7.566634880    0   0   0
V        5.554955571   1.480203275   9.970173958    0   0   0
V        5.553410097   1.472129403  13.439511851    0   0   0
V        3.787176564   2.520785290  15.842680712    0   0   0
O        5.555792285   2.029393852   7.942906731    0   0   0
O        3.781206161   1.926392993   9.527507687    0   0   0
O        3.781566242   1.925717425  13.881236303    0   0   0
O        5.553096631   2.011751636  15.467897263    0   0   0
O        3.810991526   4.105518112  15.900051283
O        5.549808150  -0.105110717  13.440345561    0   0   0
O        5.551278614  -0.096841174   9.963216115    0   0   0
O        5.556592150   1.943634004  11.706033565    0   0   0
O        3.775252009   1.963977448   5.847568386
O        3.794169677   4.104870731   7.522370007
V        3.716050954   7.107523625   7.619885864
V        5.497423111   6.070630680  10.018747751
V        5.503272643   6.083344987  13.468669277
V        3.727078969   7.124885240  15.880105048
O        5.495117860   6.665946175   8.031223801
O        3.718992316   6.515189192   9.609090327
O        3.726958358   6.530999730  13.885933990
O        5.500446397   6.669625631  15.466298517
O        3.741147794   8.714665222  15.907551689
O        5.506999533   4.495353818  13.439717681
O        5.500982949   4.482554639  10.038934965
O        5.501374342   6.573472943  11.740964881
O        3.719122711   6.631400393   5.887132108
O        3.707202166   8.694725014   7.617800469
V        3.652032576  11.770689559   7.658476025
V        5.437989137  10.734383464  10.075659879
V        5.454678707  10.657602036  13.504619617
V        3.662766120  11.646518716  15.916858542
O        5.441359323  11.388634782   8.108242766
O        3.658368896  11.196705443   9.670139226
O        3.667694962  11.093970478  13.914553177
O        5.460882621  11.247824787  15.493123879
O        3.593416543  13.227558621  15.906081519
O        5.461731309   9.073851338  13.429434211
O        5.433329657   9.149863307  10.090853441
O        5.445700794  11.233957379  11.802662882
O        3.692058022  11.218773853   5.957836490
O        3.587080152  13.362121228   7.581916232
