&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 5.7560161600 21.0977751470 6.1332548860 1 0 1
C 4.1447356260 23.7060905940 9.1399182080
C 3.7550712390 24.7179599460 10.2173521790
C 1.8772547640 24.0636410820 9.0784879190
O 2.3609410110 25.0101108980 9.9079317170
H 3.7956773420 24.3084854050 11.2359479510
H 4.3188301260 25.6582802130 10.1693320240
H 4.7144543430 22.8526306670 9.5376952210
O 0.7164354320 23.9692183970 8.7392073630
O 2.8598493180 23.2193775420 8.6567312740
H 4.6796124400 24.1584364460 8.2882966600
C 4.3316013640 26.5049830710 4.3848752780
C 4.7972497270 25.5749871610 5.5052063930
C 2.5364461500 25.3553968200 5.2124657670
O 3.6290297440 24.7410595630 5.7445978980
H 5.6411865770 24.9334194950 5.2100693020
H 5.0213240120 26.1106475340 6.4438276440
H 4.6286338230 26.1418890990 3.3894016940
O 1.3982957110 24.9710321960 5.3818688120
O 2.8801008100 26.4379735170 4.4835485780
H 4.6345162070 27.5522953850 4.5221755250
C 0.7463078750 27.3506590040 7.5956736670
C 0.3592339870 27.6402391760 9.0470007060
C 2.6380247720 27.7636304780 8.8240831870
O 1.6025545340 28.1429322650 9.6147486030
H -0.4224805270 28.4062735660 9.1598300110
H 0.0738818630 26.7315542070 9.6025289190
H 0.4913966290 28.1734267980 6.9065677260
O 3.8062659480 27.8771703130 9.1223669140
O 2.1938166750 27.2398012500 7.6482315240
H 0.3517547290 26.3991969380 7.2150768700
C 2.0419975240 27.2966493750 1.1649188770
C 2.4992676070 28.7573276390 1.1379521770
C 4.3329270580 27.3981532220 0.9940470480
O 3.9422203470 28.6641552520 1.2975304880
H 2.2922497510 29.2469838330 0.1733005330
H 2.1009328190 29.3617207900 1.9647464140
H 1.2740000580 27.0570302060 0.4157315990
O 5.4840997160 27.0318153700 0.9032578450
O 3.2618776580 26.5781352090 0.8325724970
H 1.7054191950 26.9543215050 2.1566482560
O 1.2261306550 14.8941272740 14.9240150890
C 0.8865498900 14.8296742440 13.6229362570
O 0.1187074860 14.0139559370 13.1484367490
C 2.7954147810 19.2930213080 13.8162131550
C 2.3746332490 18.2574714780 12.9230855430
C 2.4463078800 18.2551172430 11.5138617270
C 2.0589769030 17.1318407450 10.8078119930
C 1.6000037000 15.9642799010 11.4378490010
C 1.4951905160 15.9578262180 12.8450588600
C 1.8719534880 17.0965084290 13.5493551190
H 2.8172997860 19.1380727570 10.9949043130
H 2.1219735480 17.1307117000 9.7181351800
H 1.7869822600 17.0713174910 14.6390138540
H 0.6966005320 14.1959962120 15.4285920390
C 1.3204067280 14.7800139880 10.5477423990
O 1.7170327280 13.6496342070 10.7553977640
O 0.6586496110 15.1741752900 9.4457607790
H 0.4521725360 14.3625561990 8.8729466030
H 2.5435236020 19.0478117780 14.8515114850
C 3.4668075290 20.4895689620 13.7107247000
C 3.8298509370 21.2421895120 12.4947177340
C 3.8405553240 21.3186682760 14.8353272440
C 4.3202296500 22.6063533830 14.2748769320
O 4.3268809180 22.5007356170 12.8797055120
O 4.7191225150 23.6024685680 14.8273084330
O 3.7527228320 20.9815447730 11.3141317210
C 3.8639147970 21.1787351670 16.2042481220
C 3.7693303590 20.0377458250 17.1046870870
C 3.9937868020 18.6780293730 16.7446203070
C 3.9976678050 17.6651737250 17.6973059100
C 3.6064107330 20.3118890050 18.4930778360
C 3.6381371860 19.2906374580 19.4465974000
C 3.8119292440 17.9599778470 19.0551056420
H 4.0170124020 22.1447400920 16.7141850390
H 3.4273613080 21.3462614590 18.8166568460
H 3.5227468640 19.5513899530 20.5038430600
H 3.8251814980 17.1534994830 19.7945307670
H 4.1692834330 16.6316765290 17.3777687180
H 4.1944246340 18.4135189430 15.7055817760
O 4.7685938750 15.2740916730 14.8335722810
C 4.5401241220 15.1015453330 13.5089438630
O 3.8560997070 14.2065025430 13.0540381790
C 6.4849133300 19.6242942960 13.2829740570
C 6.0373363610 18.4852473320 12.5196120240
C 6.0513579390 18.3558290520 11.1133612000
C 5.6630673730 17.1714405310 10.5182323830
C 5.2149755670 16.0698675960 11.2606244150
C 5.1471670110 16.1848722340 12.6661226100
C 5.5702958680 17.3735155520 13.2590558800
H 6.3873765370 19.1944975780 10.5069089540
H 5.7233580340 17.0730344800 9.4329165040
H 5.5400585090 17.4316236870 14.3507162900
H 4.3090746760 14.5190464690 15.3133116350
C 4.8763744660 14.8366621930 10.4608394350
O 5.3441054130 13.7303324950 10.6401787750
O 4.0699290460 15.1776667840 9.4390581750
H 3.8637274340 14.3504836770 8.8799338060
H 6.3045137160 19.4756542310 14.3517935520
C 7.0918995550 20.8305016830 13.0045940100
C 7.3879111470 21.4053652450 11.6659233320
C 7.5357186110 21.8251549840 13.9725672340
C 8.0041505700 23.0033083340 13.1792167720
O 7.9113655550 22.6877978830 11.8225490540
O 8.4569859290 24.0589226430 13.5421850340
O 7.2580877870 20.9657826820 10.5437920720
C 7.6787499700 21.9895572720 15.3278384230
C 7.5745185000 21.1743959270 16.5237620140
C 7.5111262820 19.7581132860 16.5885977830
C 7.4786671330 19.0822289660 17.8130622400
C 7.6220821140 21.8711938670 17.7699369660
C 7.5695304520 21.1953596730 18.9910943920
C 7.4926425420 19.7918317090 19.0209610520
H 7.9914936640 23.0164305040 15.5675387800
H 7.7200373680 22.9632088330 17.7680841190
H 7.5910293750 21.7687154890 19.9212905110
H 7.4582303790 19.2650000690 19.9786870810
H 7.4325468580 17.9881562000 17.8202065810
H 7.5144636700 19.1657475940 15.6732791860
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 -0.1613367650 4.3907086170 16.3378511820
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 -0.1536080700 4.3919650920 8.0187869590
V -0.1307667490 7.2168306830 8.0470287190
V 1.6464232720 6.2049034780 10.4425634500
V 1.6456501450 6.2026706870 13.8885227850
V -0.1266192750 7.1936712910 16.2992164060
O 1.6462989080 6.7802697800 8.4509046060
O -0.1301591440 6.6474637340 10.0356627290
O -0.1287448180 6.6373863640 14.3030842970
O 1.6453024820 6.7418035890 15.8952669520
O -0.1075839020 8.7862864500 16.2896414290
O 1.6419947100 4.6136269960 13.8614714320
O 1.6465505820 4.6159944460 10.4651697750
O 1.6469447170 6.6842844980 12.1633604110
O -0.1326405920 6.7518186960 6.3181526230
O -0.1295705790 8.8083907480 8.0459422240
V -0.1296207070 11.5699621790 8.0113319370
V 1.6470108730 10.7081827600 10.4614963720
V 1.6505210210 10.5877632660 13.8822701030
V -0.1362023360 11.5296721680 16.2922957210
O 1.6459323650 11.1685256000 8.4277028630
O -0.1313823380 11.1339665830 10.0260477570
O -0.1314181540 11.0101329550 14.2994083740
O 1.6534645120 11.1982482020 15.8625163570
O -0.1820895770 13.1370912590 16.3377359790
O 1.6649775670 9.0011382000 13.8162840200
O 1.6508973200 9.1222502610 10.4897345670
O 1.6416522810 11.1638478560 12.2006258910
O -0.1260318070 11.0547543510 6.2963421920
O -0.1139730500 13.1749072290 7.9105444080
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 3.4564116600 4.3890302780 16.3577088400
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 3.4213136660 2.2571689670 6.3225216090
O 3.4501018140 4.3911472560 7.9983790280
V 3.4220961430 7.2199041060 8.0448053370
V 5.1987326200 6.2050749610 10.4409864180
V 5.2000747200 6.2091783860 13.8902129490
V 3.4195585950 7.1907273490 16.2997781890
O 5.1985220330 6.7877863040 8.4536032250
O 3.4219711580 6.6477890880 10.0342334580
O 3.4214085680 6.6288175360 14.3062114870
O 5.2006848720 6.7752646300 15.8896457660
O 3.4013325800 8.7815085280 16.2945921040
O 5.2035471520 4.6203820180 13.8738213750
O 5.1989632960 4.6164713720 10.4577992400
O 5.1983064010 6.6797147940 12.1625033380
O 3.4246231090 6.7485310940 6.3196638010
O 3.4197854930 8.8123586630 8.0345973960
V 3.4167026990 11.5777191320 8.0025171910
V 5.1966804840 10.7086225150 10.4568897460
V 5.2004019640 10.5777901540 13.8705837930
V 3.4440559230 11.5858697750 16.2679116820
O 5.1924719280 11.1875260880 8.4237264980
O 3.4214647740 11.1446125190 10.0334537560
O 3.4293995650 11.0454687540 14.2854717470
O 5.1993784810 11.0972962700 15.8745505040
O 3.5197033610 13.1897629790 16.2729887430
O 5.1858611850 8.9925507990 13.7842199230
O 5.1920573030 9.1224877740 10.4882976700
O 5.2056778770 11.1751768390 12.1911679390
O 3.4163823600 11.1107552060 6.2801982670
O 3.4008252520 13.1863574400 7.9264235330
