&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 4.7965416260 22.5977751470 7.0156044930 1 0 1
C 5.7131503830 23.7757762420 9.3537226920
C 5.0377163750 24.3315830470 10.5954423800
C 3.4226570490 23.4304311410 9.2450168390
O 3.6204209810 24.3178397370 10.2227292150
H 5.1495336290 23.6843727070 11.4735501750
H 5.3208104480 25.3616676190 10.8424312810
H 6.5798508660 23.1319920710 9.5691170820
O 2.3655905200 23.0825063180 8.7809317640
O 4.6459954840 22.9609930770 8.7650988210
H 5.9743941440 24.5610604160 8.6245156130
C 5.2200293320 25.9530254690 4.6184602330
C 5.8898802200 25.0145272430 5.6262228050
C 3.6164304560 24.6098598450 5.5409552200
O 4.8208913930 24.0911436040 5.9832875140
H 6.7292222150 24.4495237180 5.1923467450
H 6.2068240060 25.5291391050 6.5490786600
H 5.4421512350 25.6806232240 3.5765756870
O 2.5571978260 24.0885272410 5.7980520190
O 3.7981152840 25.7399449100 4.8504432720
H 5.4301030390 27.0164639660 4.7980244240
C 2.0307698670 26.7564501610 7.8318575560
C 1.6964668210 27.0891576650 9.2842998600
C 3.9633385970 27.1732306670 8.9891710620
O 2.9595664200 27.6116249970 9.7876572700
H 0.9173485170 27.8571062160 9.3988930930
H 1.4373332840 26.1957550700 9.8778336000
H 1.7998232820 27.5824548570 7.1380419610
O 5.1434271090 27.2799571040 9.2343319470
O 3.4714431230 26.5810008900 7.8607069500
H 1.5835568410 25.8198319060 7.4712651410
C 2.1991681900 26.8233799600 1.4920648230
C 2.6276431100 28.2613801960 1.7818316490
C 4.4800149300 26.9883961030 1.3748449000
O 4.0662064850 28.1481690180 1.9565555020
H 2.4367811130 28.9469138620 0.9391257910
H 2.1990741490 28.6750617030 2.7053222520
H 1.4139785900 26.7337624660 0.7267211880
O 5.6408172380 26.6693715870 1.2324873180
O 3.4275756700 26.2250483350 0.9925634510
H 1.8870244280 26.2598578890 2.3847757040
O 1.1849756900 14.6493600650 14.9038715820
C 0.7796874830 14.6308536270 13.6223149350
O -0.0331029400 13.8526180910 13.1581031710
C 2.6402636210 19.0968936150 13.8872538860
C 2.1938611090 18.0899952140 12.9767238170
C 2.1751683490 18.1530636720 11.5668162350
C 1.7870088170 17.0444368180 10.8393091080
C 1.3988533890 15.8400012590 11.4460947580
C 1.3628691540 15.7768500410 12.8553528710
C 1.7580849940 16.8922561230 13.5825720200
H 2.4822203070 19.0700995800 11.0641291480
H 1.7875128450 17.0869933240 9.7489298660
H 1.7410090950 16.8220617670 14.6732060120
H 0.6384537780 13.9812941160 15.4309480680
C 1.1305219650 14.6789712110 10.5285512090
O 1.5410469730 13.5485261260 10.7149630650
O 0.4721142670 15.0909239770 9.4329165120
H 0.2846402310 14.2865865600 8.8419449540
H 2.5150156490 18.7813981530 14.9276706440
C 3.2200539350 20.3369388300 13.7736161240
C 3.4571444650 21.1378941190 12.5624222460
C 3.6418749230 21.1496158600 14.8971437770
C 4.0736135850 22.4466369630 14.3419531720
O 3.9698426760 22.3943707640 12.9574571250
O 4.5114672730 23.4371471170 14.8869216950
O 3.2863372830 20.9372938580 11.3802878510
C 3.6917151290 20.9990926590 16.2592589720
C 3.5677463900 19.8736139280 17.1671689520
C 3.9090300980 18.5420671530 16.8352912400
C 3.8159989230 17.5167068760 17.7701604040
C 3.1715902730 20.1259589560 18.5020884990
C 3.0908145210 19.0996459590 19.4419223720
C 3.3989445700 17.7863313830 19.0781168960
H 3.8522626990 21.9738210270 16.7426424460
H 2.8160898240 21.1289411770 18.7910613800
H 2.7723032620 19.3327376730 20.4622658160
H 3.3334974840 16.9720366550 19.8056858560
H 4.0876223320 16.4959466210 17.4826633780
H 4.2943360070 18.3165671150 15.8388453260
O 4.7030078110 15.0786830750 14.8385062480
C 4.4395744450 14.9347704240 13.5197990680
O 3.7433801220 14.0526102900 13.0570119480
C 6.2912199990 19.4743330990 13.4485485290
C 5.8445031420 18.3780063300 12.6261344360
C 5.7938545660 18.3226453100 11.2140684780
C 5.4056940500 17.1563525590 10.5790946670
C 5.0234248860 16.0056276800 11.2851569770
C 5.0131268410 16.0513600820 12.6962498830
C 5.4406740740 17.2168564730 13.3258259350
H 6.0667325370 19.2031660500 10.6344220220
H 5.3919717680 17.1153410360 9.4875702690
H 5.4580346500 17.2200524360 14.4189606060
H 4.2432373420 14.3275735130 15.3271100730
C 4.7031778370 14.7871401940 10.4569185710
O 5.2027765810 13.6906546140 10.6136972060
O 3.8816401260 15.1227354080 9.4471206190
H 3.7094865620 14.2995660200 8.8699396360
H 6.1828991200 19.2367862900 14.5107674580
C 6.8314876550 20.7248754970 13.2383142940
C 7.0126313110 21.4121614110 11.9450518280
C 7.3045697010 21.6548226180 14.2583945900
C 7.7145785750 22.8882318280 13.5420630150
O 7.5374692460 22.6918756580 12.1698646110
O 8.1515457470 23.9349267980 13.9620524450
O 6.7664073290 21.0858683730 10.8016336560
C 7.4470050640 21.7269449500 15.6235473830
C 7.2328952550 20.8531925350 16.7581474270
C 7.2334203440 19.4435540940 16.7385749160
C 7.0271740580 18.6974581600 17.8957751230
C 7.0978696540 21.4749558010 18.0312116450
C 6.8867571030 20.7283291420 19.1896824170
C 6.8257044750 19.3303090410 19.1204548470
H 7.8086899180 22.7213581870 15.9215102140
H 7.2560599690 22.5579550620 18.1039013320
H 6.8478054600 21.2119439140 20.1712944350
H 6.6696451540 18.7414842440 20.0278544030
H 7.0415761460 17.6040878860 17.8429572330
H 7.4483017720 18.9147289960 15.8085648190
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 -0.1668071060 4.3909678450 16.3412862350
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 -0.1591848180 4.3922294750 8.0186249470
V -0.1696248590 7.1785406400 8.0590210300
V 1.6108997860 6.1693069250 10.4492966910
V 1.6111126060 6.1702814530 13.8939110800
V -0.1635470940 7.1543301550 16.3038545900
O 1.6084186510 6.7400006710 8.4582478760
O -0.1664026410 6.6135145830 10.0461446680
O -0.1640827740 6.6045082390 14.3071252780
O 1.6091219770 6.7017444260 15.9025531530
O -0.1454052090 8.7483096500 16.2817228880
O 1.6096204170 4.5805493810 13.8673273830
O 1.6151142190 4.5798393740 10.4701324920
O 1.6111484200 6.6464552950 12.1684937730
O -0.1714755530 6.7301393910 6.3252090880
O -0.1712795420 8.7702618370 8.0755744770
V -0.2055108230 11.4867292420 8.0191474700
V 1.5737227440 10.6703256930 10.4754132700
V 1.5852437610 10.5239655020 13.8872044540
V -0.2085836480 11.4114759860 16.3156514470
O 1.5743760980 11.1112443400 8.4422748530
O -0.2081779530 11.0838567830 10.0364761460
O -0.1987960320 10.9359306120 14.3086429730
O 1.5846431920 11.1074278280 15.8729641120
O -0.2645006420 13.0180128270 16.3848597100
O 1.6086194410 8.9377786070 13.8034371120
O 1.5822459980 9.0844915460 10.5050437280
O 1.5704364810 11.1231046210 12.2150962940
O -0.1961309510 10.9345231100 6.3171351970
O -0.2014436040 13.0888009780 7.8795303410
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 3.4515181490 4.3892109840 16.3637655320
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 3.4217070830 2.2544368010 6.3224920290
O 3.4451118980 4.3913563610 7.9963441150
V 3.3822267940 7.1823522110 8.0564169710
V 5.1630914150 6.1729132480 10.4480447020
V 5.1661616210 6.1773961200 13.8955957930
V 3.3816972340 7.1524412310 16.3042297030
O 5.1607428600 6.7508105420 8.4615792650
O 3.3845310560 6.6129548420 10.0438681420
O 3.3859045610 6.5920505890 14.3110633080
O 5.1645983090 6.7382447620 15.8967159820
O 3.3567695700 8.7443481020 16.2865037030
O 5.1756596470 4.5880290750 13.8783413130
O 5.1675541450 4.5838571950 10.4632922700
O 5.1620690210 6.6441702120 12.1683284210
O 3.3865330540 6.7276260550 6.3265141720
O 3.3722615650 8.7749868140 8.0621793360
V 3.3444097800 11.5058115210 8.0105126290
V 5.1218172110 10.6582710830 10.4691962420
V 5.1349269900 10.5142494740 13.8735417060
V 3.3747005270 11.4773315880 16.2860199640
O 5.1174600160 11.1143948750 8.4360369630
O 3.3489926180 11.1031883130 10.0487775660
O 3.3627125600 10.9769345770 14.2912209120
O 5.1292886710 10.9930262880 15.8854516860
O 3.4557252840 13.0807426980 16.3050932770
O 5.1233416320 8.9297201790 13.7718250540
O 5.1166950870 9.0718898840 10.5037344950
O 5.1385555270 11.1293026710 12.2009466160
O 3.3421332670 11.0079731520 6.2979935360
O 3.3355998360 13.1129430010 7.9060712480
