&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 5.6343713290 21.5977751470 6.0217448300 1 0 1
C 4.2094638720 23.7130079270 9.1664157920
C 3.8013016150 24.6995951440 10.2597405140
C 1.9441236000 24.0706807360 9.0760109360
O 2.4154611670 25.0034986010 9.9267024940
H 3.8174399740 24.2651340200 11.2689122930
H 4.3680362160 25.6389059370 10.2471115400
H 4.7821157380 22.8552061010 9.5508981830
O 0.7894575650 23.9852524420 8.7155580590
O 2.9323909120 23.2296853010 8.6588741810
H 4.7490783270 24.1901793410 8.3310624850
C 4.3735452250 26.5077125450 4.3510376500
C 4.8434063240 25.6282022840 5.5085895070
C 2.5866487480 25.3789368530 5.2196854940
O 3.6840918350 24.7865102300 5.7680926220
H 5.6996250090 24.9892319870 5.2448243900
H 5.0495055770 26.2016997890 6.4288085300
H 4.6653175450 26.1009116290 3.3709945770
O 1.4510391240 24.9923020010 5.3997177680
O 2.9223265310 26.4422133450 4.4604099430
H 4.6741297680 27.5609104670 4.4394955100
C 0.7793601260 27.3405354230 7.6112757210
C 0.3927215040 27.6323424530 9.0623051380
C 2.6720063010 27.7517261620 8.8397960400
O 1.6369272000 28.1319791570 9.6307290660
H -0.3874321070 28.4001658060 9.1743694340
H 0.1045285750 26.7245138200 9.6177601340
H 0.5235122450 28.1617702360 6.9206080970
O 3.8404009180 27.8627254850 9.1377313620
O 2.2266469910 27.2302417580 7.6630966260
H 0.3852013020 26.3878706430 7.2336165670
C 2.0365684470 27.3119326710 1.1701645530
C 2.4832028790 28.7762538550 1.1686951400
C 4.3260078780 27.4323175750 0.9998743950
O 3.9271831280 28.6908724260 1.3233717680
H 2.2699831870 29.2820068530 0.2136762600
H 2.0823524740 29.3625585020 2.0072550600
H 1.2700997010 27.0807272180 0.4169743810
O 5.4798935430 27.0746875140 0.9045488590
O 3.2611693070 26.6080632130 0.8252068450
H 1.7031587460 26.9501552490 2.1560618960
O 1.2501356720 14.8721575030 14.9450437600
C 0.8875557550 14.8379942680 13.6500423650
O 0.0989535310 14.0440093220 13.1713810660
C 2.8198069840 19.2927970840 13.8911910820
C 2.3812084790 18.2709515520 12.9903857130
C 2.4284060210 18.2916541780 11.5795881600
C 2.0334560950 17.1793209200 10.8598449020
C 1.5844925760 16.0005946520 11.4763710250
C 1.4963026570 15.9739535510 12.8850374390
C 1.8845223380 17.0997013740 13.6046429800
H 2.7887562900 19.1845955910 11.0695203790
H 2.0818252350 17.1989407030 9.7694336630
H 1.8175179880 17.0554117870 14.6952018680
H 0.7083168650 14.1815619790 15.4468952500
C 1.3056370790 14.8234743620 10.5762929340
O 1.6951043960 13.6907666620 10.7839042580
O 0.6547524600 15.2220245090 9.4679098010
H 0.4552001060 14.4109054250 8.8951473220
H 2.5913664280 19.0320605340 14.9290807650
C 3.4961867500 20.4895786130 13.7840781740
C 3.8416836750 21.2539716750 12.5695825980
C 3.8814842860 21.3116320540 14.9077452650
C 4.3734250150 22.5938898150 14.3526033610
O 4.3627953810 22.5040966080 12.9596683180
O 4.7942708580 23.5781343580 14.9142151740
O 3.7297630530 21.0147656780 11.3874604280
C 3.8855924130 21.1685241210 16.2794408020
C 3.7796696130 20.0235231000 17.1707586720
C 4.0352007320 18.6747313470 16.7991500250
C 4.0008427420 17.6499324590 17.7343295290
C 3.5645078800 20.2807912600 18.5515520500
C 3.5530836340 19.2474982090 19.4894420620
C 3.7480850830 17.9255470090 19.0854926010
H 3.9885244470 22.1484519520 16.7857327910
H 3.3537288080 21.3069253560 18.8842898580
H 3.3901876120 19.4900467040 20.5437639690
H 3.7274764770 17.1066627940 19.8102680040
H 4.1861634970 16.6217939130 17.4071013980
H 4.2902109240 18.4323477150 15.7664619730
O 4.7708084420 15.3090029530 14.8217036780
C 4.5474233230 15.1234633890 13.4975607380
O 3.8687067040 14.2206572970 13.0502543060
C 6.4947714500 19.6429675280 13.2297455630
C 6.0313822480 18.5045948730 12.4754152950
C 6.0254673050 18.3713090890 11.0696997420
C 5.6327312700 17.1832563220 10.4856726410
C 5.1962675080 16.0852310440 11.2406696650
C 5.1471954520 16.2042441890 12.6461266420
C 5.5782848750 17.3952635920 13.2276663480
H 6.3485893840 19.2104816540 10.4566269610
H 5.6749460140 17.0801115940 9.4001168700
H 5.5661316440 17.4589712700 14.3195070480
H 4.3138021900 14.5549092210 15.3032333350
C 4.8506966520 14.8472702090 10.4520699760
O 5.3350090450 13.7466229910 10.6238741770
O 4.0203972340 15.1793092920 9.4480805590
H 3.8177368880 14.3528043070 8.8863130580
H 6.3418218000 19.4884446730 14.3005924370
C 7.1029336990 20.8472943560 12.9477543030
C 7.3564958640 21.4364079120 11.6083064990
C 7.5903048230 21.8248899830 13.9133436570
C 8.0681341620 22.9979921400 13.1165139910
O 7.9121139560 22.7075105210 11.7628016160
O 8.5640367450 24.0358053060 13.4776672310
O 7.1660244860 21.0204672660 10.4858972940
C 7.7623210650 21.9840337430 15.2655906650
C 7.6013700790 21.1969086560 16.4752064520
C 7.4065166730 19.7967785130 16.5659107860
C 7.2557705300 19.1569168630 17.7980782740
C 7.6926149160 21.9136120800 17.7086724950
C 7.5170009870 21.2745120040 18.9394726390
C 7.2815933890 19.8903838670 18.9891079810
H 8.1265876360 22.9952819780 15.4949501050
H 7.9013834580 22.9902264280 17.6895591700
H 7.5609205900 21.8647331990 19.8590007280
H 7.1366969860 19.3956511820 19.9533271930
H 7.1068556560 18.0729700110 17.8234731750
H 7.3920041190 19.1827559310 15.6651199930
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 -0.1614634440 4.3906013470 16.3374518120
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 -0.1533481980 4.3919337970 8.0180134010
V -0.1302380880 7.2194407040 8.0456842690
V 1.6474196130 6.2069328080 10.4409278260
V 1.6462536400 6.2063360170 13.8874476350
V -0.1256851470 7.1997437460 16.2983310300
O 1.6475163370 6.7845032210 8.4497714980
O -0.1294276080 6.6491178860 10.0340301430
O -0.1280193110 6.6420644800 14.3018262280
O 1.6458086380 6.7466161780 15.8936986640
O -0.1051424210 8.7926906160 16.2917442230
O 1.6426513370 4.6172581580 13.8618843840
O 1.6475869710 4.6180609710 10.4633854640
O 1.6477310480 6.6865565610 12.1617414710
O -0.1317299410 6.7546611670 6.3159600780
O -0.1311332620 8.8104834900 8.0448703550
V -0.1279583340 11.5901724580 8.0170903230
V 1.6470482590 10.7132792820 10.4614366450
V 1.6496693620 10.5952182390 13.8822157880
V -0.1382735450 11.5332838520 16.2965785720
O 1.6455578120 11.1747846790 8.4293412860
O -0.1303960890 11.1445492770 10.0270885130
O -0.1318228090 11.0160885250 14.2994808400
O 1.6524813140 11.2096281380 15.8623758510
O -0.1930246720 13.1401917090 16.3404634050
O 1.6639800730 9.0085728180 13.8161246780
O 1.6512132050 9.1273937130 10.4896026440
O 1.6411778070 11.1712310860 12.2000310460
O -0.1258223190 11.0682551670 6.3027300130
O -0.1029648400 13.1945304780 7.9224171730
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 3.4566888120 4.3889728190 16.3577357870
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 3.4212742770 2.2568987500 6.3225639030
O 3.4500998490 4.3910798270 7.9976620370
V 3.4234761930 7.2236664680 8.0436309700
V 5.1996220550 6.2059938220 10.4393466230
V 5.2008635450 6.2134890390 13.8889058540
V 3.4198968330 7.1961660910 16.2983256850
O 5.1991849800 6.7888612290 8.4521867290
O 3.4231195490 6.6498093990 10.0329192760
O 3.4220475350 6.6332492450 14.3048215840
O 5.2014846840 6.7822168580 15.8878862900
O 3.3999422950 8.7869319490 16.2935210760
O 5.2042821410 4.6247051060 13.8741486200
O 5.1997245940 4.6173665280 10.4568485300
O 5.1993202230 6.6822641870 12.1604608270
O 3.4254124720 6.7529601600 6.3180104550
O 3.4232161310 8.8161516070 8.0348177000
V 3.4144182040 11.5869335840 8.0002375070
V 5.1959220360 10.7215948170 10.4564455650
V 5.2009733130 10.5840569550 13.8694598900
V 3.4458120890 11.5909471890 16.2666940290
O 5.1923816470 11.2086078690 8.4256390000
O 3.4195144750 11.1559505630 10.0335184200
O 3.4296256380 11.0509635430 14.2853149420
O 5.1999575450 11.0946511670 15.8757711360
O 3.5296421950 13.1933205160 16.2711865450
O 5.1863115440 8.9989786980 13.7791967850
O 5.1915369510 9.1355908120 10.4855682060
O 5.2059970780 11.1861442280 12.1909905000
O 3.4159500670 11.1151505080 6.2804503640
O 3.3883889570 13.1950280170 7.9184820360
