&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 5.5500752210 20.0977751470 6.7911327780 1 0 1
C 3.9684045540 23.5645786420 9.1068452750
C 3.5459851490 24.6060794780 10.1388594350
C 1.6994360280 23.9061690930 8.9775886710
O 2.1699722730 24.9041109550 9.7579094050
H 3.5350089040 24.2215394490 11.1686846420
H 4.1239289630 25.5377150080 10.0953796890
H 4.5453341420 22.7353041740 9.5429132010
O 0.5467870070 23.7863660140 8.6248979490
O 2.6946782940 23.0415607010 8.6285002750
H 4.5047683600 23.9945696220 8.2453808620
C 4.2720684220 26.4746122660 4.3829953160
C 4.7840119380 25.6062538710 5.5340965960
C 2.5367235130 25.2586702160 5.2477075420
O 3.6587224630 24.7266778650 5.8083241710
H 5.6565640000 24.9930269640 5.2609405560
H 4.9854235330 26.1857596570 6.4516866430
H 4.5925140560 26.0998873900 3.3994535970
O 1.4207941360 24.8211460910 5.4289999090
O 2.8267121790 26.3292104250 4.4770305390
H 4.5151611890 27.5410230630 4.4905202810
C 0.7735554760 27.3715585390 7.5195612560
C 0.3788590890 27.6110433480 8.9793364720
C 2.6610651080 27.7213879830 8.7739648060
O 1.6249884490 28.0712707490 9.5761938920
H -0.3901934260 28.3860638140 9.1152202780
H 0.0729621040 26.6886522210 9.4993969030
H 0.5232469000 28.2182480720 6.8583876850
O 3.8287828980 27.8111648320 9.0840316960
O 2.2205443940 27.2566146600 7.5732662720
H 0.3785342270 26.4346512630 7.1036844220
C 2.1858505850 27.2882661930 1.1110042420
C 2.6556538030 28.7437910100 1.0566288470
C 4.4784007590 27.3672229450 0.9363844360
O 4.0966753730 28.6409595190 1.2233736630
H 2.4555633580 29.2154131150 0.0813993270
H 2.2594429010 29.3688496580 1.8690618140
H 1.4120681220 27.0429495770 0.3694450010
O 5.6262469210 26.9922981720 0.8496501340
O 3.3989425650 26.5539693220 0.7854695840
H 1.8500753590 26.9656432740 2.1099449470
O 1.2303030500 14.8039528790 14.9644034990
C 0.8755312770 14.7741835670 13.6672684010
O 0.0836832120 13.9868708440 13.1824338210
C 2.8822725810 19.2095344980 13.9056676420
C 2.4215861050 18.1879808770 13.0094775770
C 2.4597325730 18.2040465560 11.5982701450
C 2.0545959410 17.0942581770 10.8797883580
C 1.5910619060 15.9220045070 11.4953466170
C 1.4988860250 15.9034216860 12.9041463940
C 1.9112301340 17.0223184250 13.6228441010
H 2.8336420060 19.0887712050 11.0855783120
H 2.1127029030 17.1057884940 9.7892074490
H 1.8485831700 16.9745210400 14.7133523700
H 0.6830794370 14.1134401700 15.4636680380
C 1.3182050980 14.7413895000 10.5967601130
O 1.7030624630 13.6089611870 10.8133372360
O 0.6831783020 15.1345692650 9.4771216910
H 0.4829849080 14.3201885020 8.9066758200
H 2.7200471400 18.9213230520 14.9475401670
C 3.4830335300 20.4431877200 13.7853680500
C 3.7697763210 21.2050846300 12.5523894570
C 3.8459576920 21.3074372990 14.8920567360
C 4.2522759330 22.6084996850 14.2996529110
O 4.2288855410 22.4818798250 12.9061810250
O 4.6089504810 23.6328000870 14.8257936910
O 3.6650008550 20.9306159970 11.3762004840
C 3.8911953430 21.2081261230 16.2602009920
C 3.8228512840 20.0772302900 17.1660082340
C 4.2085059580 18.7493648510 16.8247877880
C 4.2349773790 17.7262703720 17.7730835560
C 3.5052712340 20.3202208370 18.5315786790
C 3.5439707680 19.2942305120 19.4823057060
C 3.8953115650 17.9855624210 19.1120688720
H 4.0376214600 22.1774903730 16.7570199220
H 3.2323817050 21.3321348540 18.8491251490
H 3.3193090420 19.5311179980 20.5270658160
H 3.9216062780 17.1793030020 19.8515915050
H 4.5516679650 16.7225311970 17.4718660590
H 4.5474095540 18.5306488800 15.8103357200
O 4.7478034560 15.2266459880 14.7945192150
C 4.5357187180 15.0271562190 13.4698816290
O 3.8673072970 14.1161371780 13.0249814550
C 6.4536748340 19.5554254690 13.1944006230
C 6.0249031150 18.4021986840 12.4433819040
C 6.0561454440 18.2586055900 11.0393872440
C 5.6677296890 17.0683407420 10.4581671490
C 5.2070527220 15.9787842280 11.2112548950
C 5.1400740230 16.1029898520 12.6148593850
C 5.5622434640 17.2984704460 13.1945502480
H 6.4084717510 19.0893673560 10.4296172100
H 5.7421082400 16.9474338780 9.3765110590
H 5.5253850740 17.3718105290 14.2852786320
H 4.2932614400 14.4745461310 15.2829826650
C 4.8498327500 14.7513085760 10.4130155080
O 5.3077000080 13.6393323680 10.5832077830
O 4.0397220810 15.1083086890 9.3992295920
H 3.8183283610 14.2856359640 8.8339567000
H 6.2722913920 19.4223100620 14.2648758720
C 7.0477741480 20.7619346910 12.9041795590
C 7.3338138930 21.3394277230 11.5660395710
C 7.4556202650 21.7709590150 13.8739021750
C 7.9098450760 22.9547563120 13.0842351780
O 7.8303743250 22.6306556290 11.7229813860
O 8.3481305500 24.0161265180 13.4455776130
O 7.2048568590 20.8924675570 10.4454693570
C 7.5602966220 21.9166362170 15.2334878300
C 7.4771263050 21.0456930200 16.3952011530
C 7.6063312640 19.6390256880 16.3831536490
C 7.6975268600 18.9035255820 17.5669527470
C 7.3989485600 21.6756269370 17.6664129620
C 7.4642260590 20.9449099140 18.8523609930
C 7.6424318120 19.5493080600 18.8105545050
H 7.8269719180 22.9476147830 15.5106190850
H 7.3464757910 22.7674986620 17.7244167290
H 7.4245676370 21.4731549660 19.8103824850
H 7.7417120800 18.9798138480 19.7421667430
H 7.8398180610 17.8179800280 17.5192669940
H 7.6902010490 19.1044857230 15.4367355670
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 -0.1639501380 4.3908213160 16.3379168140
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 -0.1551303000 4.3921216700 8.0188444190
V -0.1439280130 7.1940567690 8.0485155680
V 1.6346124990 6.1880162980 10.4440701090
V 1.6317088650 6.1836358560 13.8905094360
V -0.1398391320 7.1709271560 16.3017966700
O 1.6345930100 6.7619231820 8.4519342480
O -0.1424639650 6.6294474890 10.0373464040
O -0.1422748100 6.6204034210 14.3045447240
O 1.6310971220 6.7151521820 15.8986804370
O -0.1147815430 8.7641050140 16.2940159020
O 1.6281074300 4.5943669750 13.8639184890
O 1.6360184900 4.5990494970 10.4646926520
O 1.6336587250 6.6625666550 12.1653196130
O -0.1470566620 6.7295896770 6.3199700370
O -0.1467406550 8.7859030210 8.0464662500
V -0.1455800890 11.5328758660 8.0183050740
V 1.6255153630 10.6656535180 10.4653671130
V 1.6246498360 10.5535888730 13.8859246040
V -0.1665961490 11.4860105560 16.2989357430
O 1.6243345040 11.1092319940 8.4295770100
O -0.1492402190 11.1047579300 10.0315063670
O -0.1583691450 10.9714527580 14.3013119700
O 1.6259060710 11.1772746400 15.8618624280
O -0.2322078130 13.0941081170 16.3491290110
O 1.6429125790 8.9667814040 13.8222377650
O 1.6238975530 9.0795204200 10.4973059190
O 1.6173026370 11.1238523680 12.2041606650
O -0.1485813460 11.0186602130 6.3023767150
O -0.1064884170 13.1386040250 7.9249790640
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 3.4548864300 4.3892743460 16.3598952260
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 3.4211022530 2.2567276780 6.3224215540
O 3.4482970090 4.3912650780 7.9976501780
V 3.4101576190 7.2010510370 8.0487610340
V 5.1874734810 6.1855478550 10.4419230910
V 5.1868661290 6.1925300970 13.8926604070
V 3.4032852700 7.1688555680 16.3009465980
O 5.1857288840 6.7666251060 8.4553592340
O 3.4102867370 6.6292633500 10.0370963480
O 3.4070078540 6.6083049270 14.3075445740
O 5.1864459220 6.7607477370 15.8913957030
O 3.3760479580 8.7596406760 16.2889209760
O 5.1932383990 4.6034446100 13.8809339880
O 5.1899122090 4.5970194000 10.4554875210
O 5.1855580750 6.6561595160 12.1635217240
O 3.4114904900 6.7362348610 6.3229589580
O 3.4103771590 8.7945426580 8.0457369070
V 3.3919657060 11.5214910490 7.9972291850
V 5.1761688910 10.6841020410 10.4599062610
V 5.1754012220 10.5390814420 13.8717391870
V 3.4221562610 11.5416238190 16.2675477300
O 5.1725414690 11.1616090490 8.4247640530
O 3.3971943210 11.1035257070 10.0345944370
O 3.4051854840 11.0101299180 14.2876697170
O 5.1750271830 11.0403582470 15.8790987360
O 3.5176037730 13.1442950250 16.2783840400
O 5.1599738160 8.9541223530 13.7781489750
O 5.1793931650 9.0977717210 10.4900286440
O 5.1813647810 11.1441575830 12.1953536490
O 3.3906832630 11.0547101600 6.2772928480
O 3.3555641660 13.1306288160 7.9063721050
