&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 1.6608943330 13.0977751470 6.3031711200 1 0 1
C 4.4193447120 23.8155377710 8.8806174790
C 3.9739270720 24.7398024020 10.0101897330
C 2.1518046290 24.1291037870 8.7625392020
O 2.6018982340 25.0609765560 9.6382516440
H 3.9500238880 24.2486113040 10.9946289280
H 4.5433679080 25.6757767360 10.0712579730
H 5.0343940100 22.9671259470 9.2170582640
O 1.0069589450 24.0429252990 8.3781651980
O 3.1576808590 23.3033131160 8.3638280460
H 4.9339163880 24.3451914010 8.0619140260
C 4.8210496790 26.3820905350 3.9365294260
C 5.2578918280 25.5082252420 5.1121559230
C 2.9864955410 25.3615629960 4.8486292570
O 4.0581946720 24.7459959830 5.4181791850
H 6.0695467210 24.8116165820 4.8568030480
H 5.5239618940 26.0909828460 6.0109348290
H 5.0869948240 25.9462081910 2.9618119650
O 1.8360313750 25.0308807790 5.0363873370
O 3.3705036870 26.3901306930 4.0549783960
H 5.1751645240 27.4205912350 3.9997114240
C 1.2415076930 27.3997172920 7.2976806330
C 0.8064156570 27.7002880190 8.7336286690
C 3.0909971550 27.8467217190 8.5785046180
O 2.0259829270 28.2253900250 9.3325576300
H 0.0118247350 28.4577212630 8.8156868550
H 0.5158448180 26.7938242170 9.2895511740
H 0.9993186840 28.2126391930 6.5919641250
O 4.2470415290 27.9756770600 8.9156532390
O 2.6895541380 27.3085019730 7.3951459010
H 0.8700326480 26.4393681350 6.9153058670
C 2.4387224930 27.5380650850 0.9014894630
C 2.8840347480 29.0003163420 0.8142926740
C 4.7299829720 27.6508788980 0.7396739600
O 4.3258707510 28.9269517860 0.9833182350
H 2.6758171590 29.4458714860 -0.1713710200
H 2.4763409920 29.6350735340 1.6137067060
H 1.6752004880 27.2612642630 0.1604884040
O 5.8846032170 27.2917314620 0.6774244040
O 3.6659415530 26.8158230690 0.6050545030
H 2.1039277850 27.2381987110 1.9080769740
O 1.4468682920 14.5326525670 14.9455435100
C 1.0096788860 14.5242423500 13.6672338540
O 0.1810514370 13.7381737910 13.2423205730
C 3.0294684660 18.9718112240 13.7694985810
C 2.5167113070 17.9299956290 12.9067711740
C 2.4617576930 17.9357702340 11.4986688170
C 2.0162886530 16.8181002690 10.8106638660
C 1.6068860090 15.6467454800 11.4597065410
C 1.5939127740 15.6435127650 12.8728530190
C 2.0442725620 16.7695500990 13.5609360660
H 2.7897038510 18.8203524720 10.9533420810
H 2.0048809340 16.8317883870 9.7193408530
H 2.0395299380 16.7366071650 14.6539164930
H 0.9242659830 13.8423277110 15.4544689810
C 1.3271844210 14.4476150310 10.5941884360
O 1.7158801250 13.3157033710 10.8285745580
O 0.6834172090 14.8023140270 9.4673423110
H 0.5267685350 13.9777383750 8.9142175950
H 2.9574800330 18.6850275200 14.8222254710
C 3.5979729950 20.2073398040 13.5923421980
C 3.7879685390 20.9533585840 12.3184415260
C 4.0543263340 21.1030844330 14.6482932310
C 4.4504455320 22.3704422920 13.9923112280
O 4.3069768810 22.2108435440 12.6026449070
O 4.8729354130 23.4042301050 14.4470271930
O 3.5613306640 20.6577175970 11.1651346780
C 4.1574396830 21.0720677600 16.0154024930
C 4.0109232650 20.0459794980 17.0253757680
C 4.2143150580 18.6616004140 16.8265914930
C 4.0649057750 17.7634794920 17.8760903210
C 3.7191550670 20.4892673300 18.3338331760
C 3.5589185040 19.5891420990 19.3832603620
C 3.7156831620 18.2212591700 19.1526167720
H 4.3967177820 22.0609018430 16.4340748760
H 3.5909785550 21.5601421840 18.5202404230
H 3.3256408860 19.9684474330 20.3824531520
H 3.5903877700 17.5036799950 19.9681663680
H 4.2346893870 16.6960171700 17.7045193020
H 4.5505458730 18.2882163320 15.8569740090
O 4.8473515440 15.1495009530 14.6133481080
C 4.6597299320 14.8451449530 13.2954970030
O 4.0187511880 13.8752292740 12.9406412730
C 6.5888040690 19.3452915600 12.7327204440
C 6.1068220520 18.1587999180 12.0511632500
C 6.0277383450 17.9593834570 10.6565771130
C 5.5931529920 16.7492333930 10.1468112220
C 5.2026906820 15.6852742420 10.9704137330
C 5.2306101240 15.8692122250 12.3698320530
C 5.6892533650 17.0882963020 12.8744776340
H 6.3166308270 18.7662095350 9.9845300180
H 5.5684200900 16.6072234610 9.0654385050
H 5.6999556050 17.2186133870 13.9603633350
H 4.3483018900 14.4560206430 15.1163839270
C 4.8144803480 14.4258431300 10.2465576420
O 5.3089766150 13.3229539280 10.4225202980
O 3.9350986840 14.7249753250 9.2780347810
H 3.7039823730 13.8970831900 8.7459600020
H 6.4954164630 19.2415667830 13.8171852540
C 7.1455175590 20.5435566480 12.3566025710
C 7.3248442010 21.0658925440 10.9670603070
C 7.6237641000 21.6051312870 13.2369081200
C 8.0233038600 22.7382929510 12.3568269680
O 7.8179935300 22.3574420280 11.0238703000
O 8.4912778810 23.8150725020 12.6251026790
O 7.1101648600 20.5638131160 9.8857186500
C 7.7790698200 21.8556105850 14.5797968570
C 7.6330324680 21.1297146790 15.8182015160
C 7.6048791100 19.7254175330 15.9687368910
C 7.4968763890 19.1460722030 17.2260307360
C 7.5835951480 21.9206290760 16.9970375100
C 7.4415134140 21.3393025440 18.2500882120
C 7.3937234710 19.9466786020 18.3666164720
H 8.0867358960 22.8994031780 14.7467528520
H 7.6896807050 23.0067824670 16.9143051510
H 7.4148202150 21.9730220920 19.1412945770
H 7.2958263990 19.4935640690 19.3564382850
H 7.5012281790 18.0549698700 17.3194616920
H 7.7275054960 19.0785314270 15.1005750920
V -0.1347338380 2.8041153020 8.0485816700 0 0 0
V 1.6489281930 1.7488056390 10.4342361970 0 0 0
V 1.6485949370 1.7572442020 13.9256108910 0 0 0
V -0.1368738460 2.8024123310 16.3107968340 0 0 0
O 1.6480358800 2.3565560370 8.4252082410 0 0 0
O -0.1309952860 2.1847882400 10.0022445330 0 0 0
O -0.1316442240 2.1924715660 14.3547734470 0 0 0
O 1.6471932480 2.3585536440 15.9356957690 0 0 0
O -0.1531507460 4.3935754270 16.3431955670
O 1.6562360910 0.1797061710 13.9801745150 0 0 0
O 1.6554364480 0.1709970090 10.3859944420 0 0 0
O 1.6449092500 2.1728044130 12.1788016490 0 0 0
O -0.1269067630 2.2864961320 6.3219379940 0 0 0
O -0.1441564750 4.3947426310 8.0114980650
V -0.1476934010 7.0560937640 8.0547922510
V 1.6426138270 6.0850304010 10.4339929890
V 1.6383731800 6.0826286000 13.8809462900
V -0.1511380490 7.0346138030 16.2768666130
O 1.6434547200 6.6725315190 8.4466528980
O -0.1402578610 6.5089637780 10.0377796360
O -0.1428620490 6.4980045670 14.2843771610
O 1.6373940940 6.6454905410 15.8782416240
O -0.2107862570 8.6291123540 16.2049852690
O 1.6421534810 4.4927806100 13.8790000210
O 1.6504475040 4.4956420240 10.4389422400
O 1.6334167240 6.5300981460 12.1544205930
O -0.1300079970 6.6717214320 6.3110375110
O -0.2142065450 8.6499657380 8.1215985310
V -0.1111083830 11.1597035460 8.0113759360
V 1.6404407610 10.4678772170 10.4867053130
V 1.6396845450 10.3313635860 13.8716105550
V -0.1108256920 11.1503337170 16.3037717170
O 1.6381205190 10.6589611570 8.3976055210
O -0.1163683070 10.9275306680 10.0335669220
O -0.1232794700 10.8111753170 14.2902873860
O 1.6421453790 10.6658698090 15.9018005660
O 0.1420331670 12.7498037780 16.5300775830
O 1.6497531280 8.7473223500 13.7525916170
O 1.6397543370 8.8805193600 10.5518483240
O 1.6304599250 10.9398020610 12.2098584060
O -0.1456015100 10.6315881020 6.2925457300
O 0.1433577330 12.7543837900 7.7543647510
V 3.4318683130 2.8041467900 8.0434700090 0 0 0
V 5.1981831010 1.7484550010 10.4418713920 0 0 0
V 5.1984212790 1.7536000950 13.9141288260 0 0 0
V 3.4322659130 2.8012794940 16.3164422570 0 0 0
O 5.2009671020 2.3069251160 8.4200937250 0 0 0
O 3.4255220720 2.2013596240 10.0046904580 0 0 0
O 3.4259258070 2.2063861860 14.3552746240 0 0 0
O 5.2005298130 2.2972382840 15.9409258050 0 0 0
O 3.4450190150 4.3917953800 16.3656707610
O 5.1906664420 0.1755011500 13.9239421670 0 0 0
O 5.1900812430 0.1703130950 10.4325560690 0 0 0
O 5.2007618300 2.2140510540 12.1769236010 0 0 0
O 3.4252262390 2.2572044580 6.3226087420
O 3.4385747190 4.3940525470 7.9852002900
V 3.4301030340 7.0636538660 8.0519380600
V 5.1924626640 6.0643415130 10.4389048090
V 5.1933091080 6.0642433740 13.8735376150
V 3.4254873140 7.0408032440 16.2684278760
O 5.1917564590 6.5834339870 8.4396757340
O 3.4220530170 6.5205634250 10.0424409140
O 3.4201738810 6.4959682180 14.2798926120
O 5.1912757520 6.5689439920 15.8860611890
O 3.4877808370 8.6326858940 16.1799424850
O 5.1956751820 4.4754882000 13.8535094160
O 5.1860600510 4.4761746090 10.4634416480
O 5.1988091830 6.5466634600 12.1539845610
O 3.4087784290 6.6938823670 6.3070106670
O 3.4967785090 8.6590095590 8.1259164520
V 3.3895397040 11.1311700560 7.9990631210
V 5.1932900490 10.5843304630 10.4797779110
V 5.1898685510 10.4390828970 13.8593227300
V 3.3979104790 11.1723803810 16.2944305630
O 5.1899905970 10.9671730330 8.4133977880
O 3.3965937990 10.9285532420 10.0391623740
O 3.3981263930 10.8449442650 14.2770033730
O 5.1950859440 10.9772257830 15.8651861970
O 3.1825144050 12.7603013250 16.5369193420
O 5.1786345970 8.8566887120 13.7364485140
O 5.1944463900 8.9993017700 10.5517694030
O 5.1981287220 11.0725270780 12.2037535040
O 3.4191874750 10.6193546340 6.2852111820
O 3.1452315090 12.7332564540 7.7404285050
