&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 2.1962812370 9.7644000660 6.2619375740 1 0 1
C 6.0849049870 25.7350143570 10.9648119480
C 6.5457281590 27.0947778630 10.4412313700
C 4.2639038900 27.0773300610 10.6559331910
O 5.3395095820 27.9013440990 10.5414766370
H 7.3379516870 27.5590827590 11.0478473650
H 6.8353464520 27.0733527160 9.3779943790
H 6.3142531240 25.5822833070 12.0299286080
O 3.1153360680 27.4668392610 10.6059819000
O 4.6389299650 25.7889943950 10.8189996790
H 6.4606037160 24.8821515180 10.3849009700
C 4.9388262540 26.4813383050 3.9957857300
C 5.4703501140 25.2804310120 4.7843809600
C 3.1827342820 25.1368932020 4.5947907060
O 4.2952095690 24.4334072420 4.9341731880
H 6.2435026150 24.7147485270 4.2423411740
H 5.8281434450 25.5468662400 5.7917615980
H 5.1700869020 26.4398625380 2.9229604740
O 2.0539674560 24.6994266580 4.7105212990
O 3.4903713110 26.3672632170 4.1441799750
H 5.2488315040 27.4491817630 4.4104764010
C 2.4111835350 26.2865879770 7.7484127940
C 2.0004063040 27.6807583510 7.2425924870
C 4.2943185790 27.5227829530 7.2597645980
O 3.2660407840 28.3791905080 7.0837832930
H 1.4948928280 27.6596234200 6.2632901730
H 1.3858687950 28.2434833820 7.9618450410
H 1.9944829550 25.4697421940 7.1412877110
O 5.4650438990 27.8107320150 7.1253774160
O 3.8563464770 26.2746828890 7.5883297730
H 2.1916324870 26.1321610760 8.8153356380
C 3.3242886180 29.5268437310 1.4393263530
C 3.8966608130 30.5019977310 0.4100602860
C 5.6179931600 29.3846045410 1.4071868970
O 5.3184384010 30.5112692660 0.7152367380
H 3.7706615790 30.1395136690 -0.6226940570
H 3.5170992460 31.5280397410 0.5064559250
H 2.5429692650 28.8655269520 1.0367272110
O 6.7371375920 29.0032684030 1.6664425700
O 4.4855949320 28.7237786750 1.7872831120
H 2.9579482890 30.0205649180 2.3553077820
O 6.9361317990 14.5790753160 14.2796678880
C 6.0912448860 14.2951060390 13.2737678310
O 5.5980473330 13.1922306050 13.0918784570
C 5.7382808900 19.1671377290 13.7637657510
C 5.4939526280 17.9872273560 12.8354459660
C 4.9230309600 18.0591465820 11.5688058700
C 4.8075714140 16.9168267580 10.7833718440
C 5.2151086580 15.6493770680 11.2211311140
C 5.7635737470 15.5550447670 12.5189605360
C 5.9393507950 16.7328961060 13.2543886030
H 4.5723007830 18.9967626630 11.1427145140
H 4.3800512600 17.0164498250 9.7846470560
H 6.4316730780 16.6399138250 14.2216139500
H 7.0958007520 13.7581714880 14.8393025730
C 5.1451166790 14.5200061970 10.2315136140
O 5.7429650440 13.4587730670 10.3147473740
O 4.3771461200 14.8594524950 9.1764752430
H 4.3345165120 14.0822990540 8.5470934340
C 5.5377480210 20.5462210280 13.2256221240
C 5.8758697560 21.0999909010 11.9159012370
C 5.2160196800 21.6125204400 14.0437345730
C 5.2798803110 22.8595315110 13.2440316390
O 5.6511537290 22.5116264110 11.9548343940
O 5.0685499330 24.0010165620 13.5753793990
O 6.3187594350 20.6181596350 10.8965844150
C 4.8666946880 21.5412469570 15.3942836460
C 4.6660010940 20.2809954080 15.9365038870
C 5.1370834710 19.0383848460 15.2330866080
C 4.4132013810 17.8147254390 15.6252344480
C 4.0645693120 20.1141820650 17.2207213920
C 3.6190505880 18.8892897310 17.6511893140
C 3.7237579120 17.7446011200 16.7967620840
H 4.6221182140 22.4449416480 15.9577322260
H 3.8754927070 21.0116860060 17.8191928840
H 3.1383909970 18.8017748770 18.6310649040
H 3.2613865120 16.7999710890 17.0988144680
H 4.5143696630 16.9141265140 15.0181222580
H 6.1403556060 18.9231316940 15.8480145290
H 6.8461591700 19.0646540520 13.9722606910
O 3.2399823460 14.7769653790 14.1064901740
C 2.4434397470 14.4328160220 13.0660384060
O 2.0199475760 13.3005202250 12.9119006320
C 2.3137663830 19.4029899170 12.9063389030
C 1.8126449490 18.0959948900 12.3030307230
C 1.1087501850 18.0280375700 11.1049332890
C 1.0121077600 16.8185932090 10.4288371940
C 1.5217319430 15.6112266390 10.9319399200
C 2.0830460520 15.6358353580 12.2317331510
C 2.2635250210 16.8854478990 12.8418855560
H 0.6554019310 18.9169585160 10.6660209680
H 0.5367585870 16.8090074130 9.4484442990
H 2.8128908310 16.8966118710 13.7831312750
H 3.4267890560 13.9531935400 14.6458406700
C 1.5133238160 14.4406841970 9.9863199140
O 2.0534433970 13.3575421070 10.1528627500
O 0.8754847620 14.7772541740 8.8468371820
H 0.8150112360 13.9705451900 8.2565027440
C 2.2201507900 20.6175599830 12.0200019370
C 2.5453915630 20.7437721880 10.5826215320
C 1.9307612120 21.8674586330 12.4771331930
C 1.9622901730 22.8133145460 11.3274872890
O 2.3564916400 22.0868174590 10.2012374880
O 1.6918805210 23.9842468600 11.2814709380
O 2.9455374530 19.9355936110 9.7739005600
C 1.5850132430 22.1906534050 13.8170331180
C 1.4787958060 21.1764873580 14.7317051010
C 1.9398558800 19.7594884410 14.4185702820
C 1.2179644090 18.7282078270 15.2073193050
C 1.0128976750 21.4326078820 16.0644261340
C 0.6578791650 20.4139104920 16.8972954650
C 0.6541299730 19.0440920540 16.4234645860
H 1.3674325170 23.2264315630 14.0968295590
H 0.9345539260 22.4780435860 16.3816141580
H 0.2981317670 20.6262512490 17.9087389050
H 0.3616965680 18.2414846060 17.1098640320
H 1.3060731440 17.6812490920 14.9131782240
H 2.9372895720 19.7556237540 14.9466712060
H 3.3943319810 19.1975110240 12.9619813780
V 0.3812357970 2.3961145390 7.4301584350 0 0 0
V 2.1663660960 1.3396599620 9.8194881350 0 0 0
V 2.1651500020 1.3219309040 13.3153205120 0 0 0
V 0.3853033040 2.3860346740 15.7006682680 0 0 0
O 2.1656341490 1.9549820190 7.8126672330 0 0 0
O 0.3872020600 1.7816710430 9.3881169790 0 0 0
O 0.3878808510 1.7730891740 13.7442778780 0 0 0
O 2.1648665710 1.9229923790 15.3231067390 0 0 0
O 0.3690765420 3.9754376060 15.7174135910
O 2.1641390310 -0.2555448960 13.3674235200 0 0 0
O 2.1684604980 -0.2374952920 9.7567572230 0 0 0
O 2.1659800640 1.7424513920 11.5696523780 0 0 0
O 0.3919952760 1.8599499220 5.7119865230 0 0 0
O 0.3415060570 3.9876813930 7.4075554380
V 0.4156751920 6.6922737190 7.4193324890
V 2.1638843000 5.7710871750 9.8561455700
V 2.1652024400 5.8017089790 13.2761134360
V 0.3966498880 6.7400540710 15.6913849240
O 2.1636249340 6.1640935720 7.8136447530
O 0.3982997910 6.2325526130 9.4301125970
O 0.3920263900 6.2471554580 13.6910046570
O 2.1618770580 6.2708462650 15.3002409730
O 0.4715431720 8.3373496400 15.7677657640
O 2.1716440830 4.2148200360 13.2225234470
O 2.1658399250 4.1849616020 9.9351297580
O 2.1657244360 6.3119553520 11.5599592590
O 0.3679745950 6.2342043500 5.6992454710
O 0.6172727950 8.2907522350 7.3453937120
V 0.3587916400 11.1960679290 7.4452053860
V 2.1627360960 10.3277449700 9.8671264450
V 2.1698013310 10.2784247200 13.3062808970
V 0.3917932130 11.0705542280 15.7584267260
O 2.1648630200 10.7878148430 7.8441320400
O 0.3692380540 10.7429454190 9.4186722300
O 0.3836452650 10.6961746700 13.7503405450
O 2.1787851880 10.7128574330 15.3171260520
O 0.3817314020 12.6606855410 15.9294095970
O 2.1741898950 8.6911655440 13.2550071080
O 2.1825373800 8.7407419370 9.8726755950
O 2.1547251720 10.7710115800 11.5870570210
O 0.5312937150 10.5237922780 5.7707426810
O 0.3394828350 12.7765664860 7.2248589690
V 3.9502642170 2.3937744670 7.4309114530 0 0 0
V 5.7193968460 1.3310073490 9.8242897670 0 0 0
V 5.7186848780 1.3245804280 13.3073162980 0 0 0
V 3.9451255360 2.3845746960 15.7003384600 0 0 0
O 5.7194838730 1.8967699100 7.8074881010 0 0 0
O 3.9450986350 1.7831713730 9.3879915500 0 0 0
O 3.9427726680 1.7701857650 13.7447633240 0 0 0
O 5.7189835010 1.8993061190 15.3246148870 0 0 0
O 3.9602272360 3.9740791540 15.7127013110
O 5.7194449750 -0.2534327520 13.3346100550 0 0 0
O 5.7180574760 -0.2464816010 9.7921034390 0 0 0
O 5.7191990280 1.7710880770 11.5671779390 0 0 0
O 3.9397932770 1.8590021430 5.7109017190
O 3.9887131640 3.9845755600 7.4126480250
V 3.9108972410 6.6866354720 7.4111642940
V 5.7147818760 5.8396493840 9.8472943260
V 5.7144085710 5.8325773450 13.2791501790
V 3.9280579050 6.7296693800 15.7022109750
O 5.7159349300 6.4361997880 7.8418212580
O 3.9270922540 6.2367170030 9.4258656930
O 3.9339570780 6.2577572870 13.6951587800
O 5.7165552390 6.3804757640 15.2775896990
O 3.8483494930 8.3227232650 15.8270858670
O 5.7089654300 4.2457316140 13.2346529430
O 5.7134012650 4.2523611670 9.8842086560
O 5.7151218730 6.3402335930 11.5599992810
O 3.9632280590 6.1953187510 5.7025835670
O 3.7110182530 8.2848244190 7.2904913090
V 3.9484413770 11.2782476170 7.4673992230
V 5.7083557760 10.2863376160 9.8534069140
V 5.7199597350 10.2782133450 13.3049021430
V 3.9499273730 11.1593057910 15.7315009380
O 5.6992713760 10.7565984270 7.7895312810
O 3.9461641020 10.7826498720 9.4418793120
O 3.9519224030 10.7111170200 13.7286626880
O 5.7136481990 10.6723206000 15.3983357810
O 3.9715163090 12.7566418150 15.7787371840
O 5.7116187020 8.6896159170 13.2774691920
O 5.6927420010 8.6974605050 9.8419742110
O 5.7348208020 10.7266180880 11.5734410060
O 3.7995557600 10.6771111150 5.7667400740
O 3.9763408820 12.8715139100 7.3616041980
