&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 1.9383022290 23.5977751470 6.9126483800 1 0 1
C 5.4748484520 23.8820991100 9.4021293070
C 4.8389880670 24.5941911110 10.5930505870
C 3.2094694990 23.8355808020 9.2033600760
O 3.4293178040 24.7082860770 10.1836370630
H 4.8589779080 23.9984064790 11.5147986340
H 5.2210504910 25.6047466360 10.7870045540
H 6.2002391340 23.1061649150 9.6864100270
O 2.1047793210 23.6245120180 8.7053514360
O 4.3253701620 23.2294147410 8.7719962170
H 5.9018852730 24.5760704870 8.6595804470
C 5.0903814920 26.2579943500 4.4135433610
C 5.7732418610 25.3809668180 5.4713581920
C 3.5348007400 24.9333350100 5.4165924570
O 4.6910347800 24.5443615450 5.9733279210
H 6.5431275330 24.7244905850 5.0397431890
H 6.1574751660 25.9586379430 6.3262093330
H 5.3815564160 25.9869991310 3.3896619180
O 2.4568566930 24.4112272470 5.6868901080
O 3.6704868270 25.9533411960 4.5735616350
H 5.2138087710 27.3361483870 4.5816037790
C 1.8959182210 27.3022636770 8.0754097920
C 2.2360170650 27.7951043700 9.4832607310
C 4.1763834930 27.3656446650 8.3600602260
O 3.6719312640 28.0229827260 9.4256258770
H 1.7471962210 28.7411549640 9.7509450640
H 2.0515483430 27.0290781800 10.2508679200
H 1.5063814610 28.0914939650 7.4107048580
O 5.3569456920 27.2199814200 8.1203143220
O 3.1866967650 26.8669501260 7.5677043510
H 1.2118075820 26.4413283350 8.0725810520
C 2.0621700780 27.2055404060 1.4951824200
C 2.5136310410 28.4543896990 2.2508772450
C 4.3308021110 27.4587942000 1.2811648660
O 3.9615247930 28.3323610890 2.2587416520
H 2.2498431740 29.3940595000 1.7363778650
H 2.1654571710 28.4872202590 3.2926899840
H 1.2106117350 27.3771004190 0.8173132030
O 5.4770362610 27.2195982470 0.9737842930
O 3.2449473270 26.8767066950 0.7088433980
H 1.8380945340 26.3448336330 2.1441495550
O 1.2196752980 14.7905221270 14.9222550230
C 0.8607653020 14.7580569080 13.6265923530
O 0.0792738250 13.9611958910 13.1415492540
C 2.7633569130 19.2112713700 13.9321285310
C 2.3094741240 18.2121434710 13.0109642960
C 2.3369489560 18.2639600190 11.6001006480
C 1.9625583830 17.1557619570 10.8627374690
C 1.5322525740 15.9613818700 11.4626799610
C 1.4578156100 15.9060823030 12.8708350570
C 1.8486867780 17.0191391560 13.6065443400
H 2.6679267620 19.1733143080 11.0999899010
H 2.0168659660 17.1928727710 9.7723661920
H 1.7990124870 16.9486416330 14.6962169620
H 0.6726273250 14.1083578220 15.4292089160
C 1.2528936990 14.7982466680 10.5463675570
O 1.6590503750 13.6665967150 10.7289185640
O 0.5807580890 15.2106077870 9.4573610830
H 0.3777747650 14.4056123740 8.8741106080
H 2.6753669340 18.8666280320 14.9658211240
C 3.3195052510 20.4637736440 13.8379199500
C 3.4436334780 21.3063153150 12.6404413590
C 3.8195547050 21.2516085020 14.9577293920
C 4.1567392210 22.5797409140 14.4125533770
O 3.9363107940 22.5727612660 13.0412227720
O 4.5972087740 23.5768958320 14.9480621760
O 3.1935362710 21.1420051630 11.4661118020
C 4.0619153410 21.0533434680 16.2944715750
C 4.0222634480 19.9049435450 17.1804474390
C 4.1646777160 18.5570521310 16.7766427180
C 4.1250311610 17.5179630850 17.6980756130
C 3.9106866650 20.1553806170 18.5661601820
C 3.8512032070 19.1165202490 19.4900043620
C 3.9404050710 17.7905065720 19.0589469490
H 4.3702479940 21.9810264600 16.8003203270
H 3.8965392780 21.1918085640 18.9267876130
H 3.7594571320 19.3472031710 20.5566369560
H 3.8928313790 16.9673413130 19.7781584140
H 4.2424792830 16.4860659500 17.3525020920
H 4.3503476380 18.3209258930 15.7284024900
O 4.7628905900 15.1867704370 14.8952780270
C 4.5217883280 15.0487253920 13.5723085300
O 3.8216059460 14.1756477360 13.0975922120
C 6.4368959440 19.5817847170 13.4645968330
C 5.9937973430 18.4655567630 12.6672835000
C 5.9665509360 18.3849768840 11.2558141760
C 5.5769623650 17.2152873130 10.6295705790
C 5.1564956620 16.0847892190 11.3441606800
C 5.1256234520 16.1525621830 12.7543731400
C 5.5720137420 17.3154623620 13.3777294340
H 6.2727348200 19.2444625190 10.6627700390
H 5.6110540860 17.1572929450 9.5401856330
H 5.5901514080 17.3269743850 14.4706295110
H 4.2905765290 14.4338905230 15.3696241030
C 4.8251634780 14.8613195340 10.5252841060
O 5.3165010620 13.7614487380 10.6813431050
O 4.0000705590 15.1977749680 9.5177809240
H 3.8111542530 14.3745025680 8.9489847770
H 6.3675898660 19.3589872700 14.5346220960
C 6.9134035760 20.8564009400 13.2167213080
C 7.0073743310 21.5412369300 11.9154962280
C 7.3274194560 21.8389282860 14.2136678170
C 7.5809517260 23.1045524550 13.4823423890
O 7.3983647180 22.8790331490 12.1201695450
O 7.9030329510 24.2010752420 13.8889260700
O 6.7854498530 21.1865513770 10.7748956220
C 7.4821377610 21.9415936260 15.5757953640
C 7.4412190980 21.0620212750 16.7225195550
C 7.6323400550 19.6654685450 16.7076096520
C 7.6399350580 18.9191418110 17.8824592000
C 7.2528093860 21.6668168250 17.9982086760
C 7.2615139240 20.9215648970 19.1752557820
C 7.4639136060 19.5378939130 19.1200192480
H 7.7032598880 22.9823956650 15.8523270110
H 6.9785425890 22.7333340960 18.0299333440
H 7.0971528550 21.3990771230 20.1451617590
H 7.4734603260 18.9463602610 20.0401407150
H 7.8012332040 17.8373104680 17.8303275210
H 7.8165032800 19.1569478800 15.7603848520
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 -0.1628463320 4.3903628520 16.3430233580
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 -0.1549746450 4.3918065350 8.0186860470
V -0.1396385130 7.2157045910 8.0644538320
V 1.6378558010 6.1973486270 10.4557082590
V 1.6359868240 6.2022506780 13.9038248580
V -0.1373518030 7.1986295490 16.3146527910
O 1.6370333150 6.7747494700 8.4659515420
O -0.1386556130 6.6427795660 10.0512215590
O -0.1387402230 6.6382482410 14.3175911420
O 1.6346465360 6.7457619670 15.9103187130
O -0.1180155360 8.7920622060 16.3073380880
O 1.6338527020 4.6125489710 13.8802305290
O 1.6385412680 4.6078674080 10.4744419960
O 1.6386222730 6.6763793060 12.1764736320
O -0.1424136630 6.7571693660 6.3322381420
O -0.1371855350 8.8065274660 8.0727329030
V -0.1521888450 11.5798639460 8.0435400030
V 1.6263593070 10.7198574750 10.4916478250
V 1.6248739390 10.5858100260 13.9085979710
V -0.1654361720 11.5017585170 16.3287980960
O 1.6253206880 11.1891719830 8.4643096330
O -0.1542158280 11.1419029630 10.0566888500
O -0.1588776880 10.9990710690 14.3296517720
O 1.6272488560 11.1843618450 15.8925244640
O -0.2229177940 13.1086189590 16.3716473020
O 1.6402378230 8.9996000600 13.8302363320
O 1.6342488320 9.1339854640 10.5182053890
O 1.6173799900 11.1760206550 12.2308866030
O -0.1453255620 11.0401359550 6.3361469110
O -0.1459334360 13.1832477800 7.9259019290
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 3.4551177010 4.3885486130 16.3645639230
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 3.4214100590 2.2536402030 6.3227456490
O 3.4491250650 4.3909526330 7.9969212150
V 3.4122208670 7.2176811620 8.0615934200
V 5.1902523830 6.1991719250 10.4537553870
V 5.1903081340 6.2100341500 13.9052539220
V 3.4079959710 7.1956313490 16.3153147070
O 5.1896637360 6.7854531070 8.4688279730
O 3.4127804260 6.6419952550 10.0490239320
O 3.4109841590 6.6297158550 14.3213084470
O 5.1902142010 6.7818364870 15.9046040580
O 3.3851981050 8.7872031740 16.3138331170
O 5.1950399010 4.6206289000 13.8917335560
O 5.1920799200 4.6099958170 10.4659206620
O 5.1889184360 6.6725709550 12.1754108750
O 3.4150909290 6.7519819960 6.3332988440
O 3.4065096240 8.8093123320 8.0590795640
V 3.3971593890 11.5937248610 8.0386119570
V 5.1762919320 10.7109810690 10.4863794160
V 5.1743680870 10.5690119650 13.8975348400
V 3.4182993290 11.5592626320 16.3056945500
O 5.1713508930 11.1934978120 8.4557527580
O 3.4022306510 11.1569833750 10.0659190180
O 3.4048504230 11.0357483280 14.3148134590
O 5.1718907170 11.0660478840 15.9108274700
O 3.5004425250 13.1629845680 16.3102067170
O 5.1600109780 8.9839529560 13.8007040680
O 5.1715117380 9.1246872910 10.5128549920
O 5.1830030470 11.1748203400 12.2208840210
O 3.3865838590 11.1034914650 6.3218728030
O 3.3916290690 13.2015375290 7.9555106620
