&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                       = 243
    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	3.04763325109573	15.401813860727	15.1098316096261
C	2.37656	15.30004	13.93968
O	2.1165182773499	14.1844656682722	13.5302879966178
C	2.46025647849585	20.2368972852223	14.0275626102994
C	2.06487063226651	19.0172986694375	13.2685415616964
C	1.35139740009387	19.0682078011562	12.0731979767508
C	0.970816623417499	17.9008890318131	11.4232007926755
C	1.26836140913388	16.6208888188805	11.9417381511672
C	1.97656401026492	16.5492241075764	13.1981796503039
C	2.34329840567891	17.7645916515852	13.8263573614235
H	1.0559564583799	20.0136172575156	11.6410524660298
H	0.423601980658658	18.0180539033985	10.4964424844184
H	2.87199501473252	17.7504462519236	14.7718498029198
H	3.3182392122219	14.6198420082499	15.6121585997445
C	0.786807977212145	15.4656427644445	11.1038383900887
O	0.97723155873929	14.3055891474041	11.4165859463843
O	0.120548805595467	15.70755833842	9.9516450719347
H	-0.200932063279951	14.9891552939841	9.38813364440345
H	2.46799612667488	20.0965545968163	15.1058401301588
C	2.77441407893317	21.4846547876564	13.5881095572518
C	2.99516267920019	22.0893979269215	12.2446768420428
C	3.18196712814997	23.5323869534448	12.5419646338232
C	2.96525094474061	22.6115449889442	14.5137903505409
C	3.14710236686503	21.4363937748061	11.0638952921685
C	3.34455804907211	21.9831618953218	9.68924813335941
C	4.00098171537201	21.167126233573	8.74764852472065
C	4.20300460133754	21.6055680106449	7.43579156427022
C	2.85713406333304	23.2353521687438	9.26320665469036
C	3.05830339011747	23.6687852611088	7.94863305859426
C	3.73679848586373	22.858535449097	7.03779931205972
O	3.16285116714198	23.7746045244963	13.8676963166462
O	2.89434711596201	22.5395513427467	15.730918078359
O	3.52756201402281	24.3911624068193	11.7504441381814
H	3.18579365434942	20.3612513192233	11.1061217502971
H	4.37009687099548	20.1887450282938	9.03131029498833
H	4.71893917465438	20.9710124904495	6.72675047946704
H	3.88911501093647	23.1958207995706	6.02067631303667
H	2.67658838704942	24.6312763499563	7.63279422604367
H	2.28612960683968	23.8745936123348	9.91376073086039    
O	6.39763325109573	15.401813860727	15.1098316096261
C	5.72656	15.30004	13.93968
O	5.4665182773499	14.1844656682722	13.5302879966178
C	5.81025647849585	20.2368972852223	14.0275626102994
C	5.41487063226651	19.0172986694375	13.2685415616964
C	4.70139740009387	19.0682078011562	12.0731979767508
C	4.3208166234175	17.9008890318131	11.4232007926755
C	4.61836140913388	16.6208888188805	11.9417381511672
C	5.32656401026492	16.5492241075764	13.1981796503039
C	5.69329840567891	17.7645916515852	13.8263573614235
H	4.4059564583799	20.0136172575156	11.6410524660298
H	3.77360198065866	18.0180539033985	10.4964424844184
H	6.22199501473252	17.7504462519236	14.7718498029198
H	6.6682392122219	14.6198420082499	15.6121585997445
C	4.13680797721215	15.4656427644445	11.1038383900887
O	4.32723155873929	14.3055891474041	11.4165859463843
O	3.47054880559547	15.70755833842	9.9516450719347
H	3.14906793672005	14.9891552939841	9.38813364440345
H	5.81799612667488	20.0965545968163	15.1058401301588
C	6.12441407893317	21.4846547876564	13.5881095572518
C	6.34516267920019	22.0893979269215	12.2446768420428
C	6.53196712814997	23.5323869534448	12.5419646338232
C	6.31525094474061	22.6115449889442	14.5137903505409
C	6.49710236686503	21.4363937748061	11.0638952921685
C	6.69455804907211	21.9831618953218	9.68924813335941
C	7.35098171537201	21.167126233573	8.74764852472065
C	7.55300460133754	21.6055680106449	7.43579156427022
C	6.20713406333304	23.2353521687438	9.26320665469036
C	6.40830339011747	23.6687852611088	7.94863305859426
C	7.08679848586373	22.858535449097	7.03779931205972
O	6.51285116714198	23.7746045244963	13.8676963166462
O	6.24434711596201	22.5395513427467	15.730918078359
O	6.87756201402281	24.3911624068193	11.7504441381814
H	6.53579365434942	20.3612513192233	11.1061217502971
H	7.72009687099548	20.1887450282938	9.03131029498833
H	8.06893917465438	20.9710124904495	6.72675047946704
H	7.23911501093647	23.1958207995706	6.02067631303667
H	6.02658838704942	24.6312763499563	7.63279422604367
H	5.63612960683968	23.8745936123348	9.91376073086039
O	9.74763325109573	15.401813860727	15.1098316096261
C	9.07656	15.30004	13.93968
O	8.8165182773499	14.1844656682722	13.5302879966178
C	9.16025647849585	20.2368972852223	14.0275626102994
C	8.76487063226651	19.0172986694375	13.2685415616964
C	8.05139740009387	19.0682078011562	12.0731979767508
C	7.6708166234175	17.9008890318131	11.4232007926755
C	7.96836140913388	16.6208888188805	11.9417381511672
C	8.67656401026492	16.5492241075764	13.1981796503039
C	9.04329840567891	17.7645916515852	13.8263573614235
H	7.7559564583799	20.0136172575156	11.6410524660298
H	7.12360198065866	18.0180539033985	10.4964424844184
H	9.57199501473252	17.7504462519236	14.7718498029198
H	10.0182392122219	14.6198420082499	15.6121585997445
C	7.48680797721215	15.4656427644445	11.1038383900887
O	7.67723155873929	14.3055891474041	11.4165859463843
O	6.82054880559547	15.70755833842	9.9516450719347
H	6.49906793672005	14.9891552939841	9.38813364440345
H	9.16799612667488	20.0965545968163	15.1058401301588
C	9.47441407893317	21.4846547876564	13.5881095572518
C	9.69516267920019	22.0893979269215	12.2446768420428
C	9.88196712814997	23.5323869534448	12.5419646338232
C	9.66525094474061	22.6115449889442	14.5137903505409
C	9.84710236686503	21.4363937748061	11.0638952921685
C	10.0445580490721	21.9831618953218	9.68924813335941
C	10.700981715372	21.167126233573	8.74764852472065
C	10.9030046013375	21.6055680106449	7.43579156427022
C	9.55713406333304	23.2353521687438	9.26320665469036
C	9.75830339011747	23.6687852611088	7.94863305859426
C	10.4367984858637	22.858535449097	7.03779931205972
O	9.86285116714198	23.7746045244963	13.8676963166462
O	9.59434711596201	22.5395513427467	15.730918078359
O	10.2275620140228	24.3911624068193	11.7504441381814
H	9.88579365434942	20.3612513192233	11.1061217502971
H	11.0700968709955	20.1887450282938	9.03131029498833
H	11.4189391746544	20.9710124904495	6.72675047946704
H	10.5891150109365	23.1958207995706	6.02067631303667
H	9.37658838704942	24.6312763499563	7.63279422604367
H	8.98612960683968	23.8745936123348	9.91376073086039                             
V          0.03736        2.82229        7.57225
V          1.81565        1.82381        9.96779
V          1.81636        1.82231       13.45363
V          0.03853        2.81982       15.85029
O          1.81484        2.29810        7.94194
O          0.03784        2.32382        9.54872
O          0.03832        2.32146       13.87363
O          1.81603        2.29671       15.47963
O          0.03579        4.40329       15.91833
O          1.81688        0.24506       13.45288
O          1.81611        0.24650        9.96552
O          1.81541        2.27335       11.71111
O          0.04070        2.27011        5.85500
O          0.03637        4.40623        7.50436
V          0.02948        7.25553        7.58732
V          1.80855        6.28503        9.98540
V          1.81042        6.28874       13.45500
V          0.03331        7.28196       15.84062
O          1.80745        6.76674        7.98134
O          0.03124        6.76541        9.58573
O          0.03336        6.78730       13.84628
O          1.81006        6.79424       15.44769
O          0.03362        8.86762       15.88222
O          1.81165        4.70272       13.43913
O          1.80923        4.69937       10.00920
O          1.80844        6.74775       11.72285
O          0.03351        6.79998        5.85473
O          0.02728        8.84317        7.56807
V          0.02259       11.68836        7.62481
V          1.80148       10.65385        9.99621
V          1.81244       10.80581       13.46007
V          0.03676       11.72426       15.88127
O          1.80023       11.20072        8.02977
O          0.02545       11.19895        9.62942
O          0.03694       11.25741       13.87389
O          1.81196       11.24128       15.49111
O          0.04023       13.31500       15.96593
O          1.81547        9.22150       13.42870
O          1.80381        9.06948       10.05441
O          1.80395       11.21499       11.68802
O          0.03008       11.23064        5.89678
O          0.01959       13.27709        7.61871
V          3.59065        2.82183        7.57088
V          5.36855        1.82008        9.96839
V          5.36904        1.81548       13.45557
V          3.59332        2.81916       15.84959
O          5.36842        2.29803        7.94210
O          3.59204        2.32435        9.54735
O          3.59350        2.32144       13.87376
O          5.36943        2.29161       15.48160
O          3.59459        4.40259       15.91690
O          5.36684        0.23808       13.45683
O          5.36699        0.24248        9.96355
O          5.36892        2.26444       11.71263
O          3.59218        2.26861        5.85372
O          3.58959        4.40567        7.50184
V          3.58335        7.25659        7.58737
V          5.36253        6.28244        9.98632
V          5.36424        6.28734       13.45520
V          3.58775        7.28242       15.83979
O          5.36172        6.76658        7.98269
O          3.58500        6.76426        9.58541
O          3.58758        6.78671       13.84650
O          5.36458        6.79368       15.44813
O          3.58819        8.86810       15.87950
O          5.36802        4.70144       13.43724
O          5.36464        4.69672       10.01211
O          5.36009        6.74694       11.72322
O          3.58647        6.80157        5.85419
O          3.58142        8.84430        7.56897
V          3.57430       11.68951        7.62479
V          5.35465       10.65846        9.99891
V          5.36529       10.81352       13.45969
V          3.58948       11.72596       15.88013
O          5.35211       11.20251        8.03323
O          3.57640       11.20054        9.63003
O          3.58846       11.26149       13.87276
O          5.36431       11.24509       15.48749
O          3.59102       13.31691       15.96384
O          5.36902        9.22959       13.42698
O          5.35632        9.07417       10.06094
O          5.35805       11.22820       11.68803
O          3.58597       11.23272        5.89572
O          3.56848       13.27825        7.62057
V          7.14416        2.82362        7.57430
V          8.92251        1.81884        9.96805
V          8.92299        1.81502       13.45517
V          7.14550        2.81961       15.84979
O          8.92146        2.29713        7.94227
O          7.14480        2.31959        9.54895
O          7.14585        2.31553       13.87436
O          8.92237        2.29178       15.48195
O          7.14500        4.40329       15.91231
O          8.92591        0.23761       13.45643
O          8.92523        0.24129        9.96325
O          8.92191        2.26372       11.71178
O          7.14659        2.27493        5.85545
O          7.14290        4.40771        7.51050
V          7.13674        7.25951        7.59021
V          8.91552        6.28210        9.98549
V          8.91648        6.28690       13.45469
V          7.14028        7.28707       15.83835
O          8.91322        6.76504        7.98136
O          7.13839        6.76424        9.58829
O          7.14062        6.78919       13.84462
O          8.91541        6.79337       15.44844
O          7.13992        8.87310       15.86951
O          8.91509        4.70094       13.43717
O          8.91656        4.69646       10.01056
O          8.91696        6.74509       11.72227
O          7.13892        6.81383        5.85494
O          7.13462        8.84751        7.58144
V          7.12778       11.68542        7.62388
V          8.90835       10.65540        9.99643
V          8.91871       10.81024       13.45963
V          7.14356       11.72243       15.88062
O          8.90718       11.20253        8.03155
O          7.13159       11.20120        9.63039
O          7.14301       11.26622       13.87240
O          8.91878       11.24082       15.48983
O          7.14831       13.31309       15.97089
O          8.91530        9.22619       13.42894
O          8.90814        9.07105       10.05491
O          8.91157       11.21996       11.68701
O          7.13544       11.22510        5.89521
O          7.12290       13.27393        7.61266
