&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 1.9174135000 10.0523306990 6.7050350800 1 0 1
C 4.6278678810 25.0265684480 8.5833200210
C 4.1798503690 26.2809082950 7.8522596280
C 1.7512284770 26.0969968340 7.8359010380
O 2.8801877680 26.6921147430 8.3474075320
H 4.8732198670 27.1064865090 8.0830223790
H 4.1533210430 26.1227617440 6.7622832220
H 4.8280574570 25.2208768640 9.6476137200
O 0.6913909850 26.2865536530 8.4103100460
O 3.5363439280 24.0577019660 8.4631703740
H 5.5072731430 24.5741068590 8.1047457240
C 6.1973993010 26.8858448930 3.2043073390
C 5.8923136400 25.6075973360 3.9899745480
C 3.9332574190 26.7234720460 3.5644905490
O 4.4909424740 25.7527582050 4.3439558140
H 5.9981430120 24.6912524020 3.3880794120
H 6.4772615390 25.5138879400 4.9162340400
H 6.7712025870 26.7226441660 2.2800132630
O 2.7476297500 26.9692980390 3.5321693610
O 4.8739452350 27.3735041250 2.8425084730
H 6.6934097810 27.6588943540 3.8141593370
C 1.3355500820 29.2438144990 6.3272637080
C 0.9305021000 29.6089459690 7.7619499790
C 3.2227026510 29.6108052590 7.5792973770
O 2.1917144570 30.0202093170 8.3599054960
H 0.2175185620 30.4448728400 7.8184227620
H 0.5415721200 28.7523934400 8.3363496660
H 1.1028888520 30.0347110950 5.5955457670
O 4.3894984160 29.6879955510 7.8914873450
O 2.7755785500 29.0957138730 6.3979085740
H 0.9074007690 28.2900106290 5.9842816520
C 2.9485893790 27.7640814390 -0.0862323590
C 3.4587172550 29.2072241140 -0.0896770100
C 5.2461604470 27.7812119370 -0.1630406990
O 4.8934713390 29.0623738220 0.0973624820
H 3.2901269940 29.7254114570 -1.0470099500
H 3.0634469920 29.8074601880 0.7420396150
H 2.1863300850 27.5529575540 -0.8511130790
O 6.3845654160 27.3672393390 -0.1887396900
O 4.1519955080 27.0031176010 -0.3981134030
H 2.5842379130 27.4342745990 0.8996313510
O 2.6338726400 15.2918026660 14.5740717930
C 1.8777330110 15.0902870220 13.4706634270
O 1.2910897980 14.0577883600 13.2192110590
C 1.5641222630 19.9993706830 13.3440734670
C 1.7390794680 18.8055890190 12.5470276250
C 1.8858785430 18.7306107180 11.1441925870
C 1.8985139660 17.5014505580 10.4993383760
C 1.8232970100 16.2870665100 11.2017355920
C 1.8469500560 16.3332773490 12.6128840490
C 1.7790319830 17.5763826250 13.2467061360
H 1.9600767240 19.6348133770 10.5409292840
H 1.9773713960 17.4662560440 9.4101685640
H 1.7393843120 17.5959344910 14.3398022620
H 2.6779668580 14.4452130000 15.1003989430
C 1.7208951440 15.0205088820 10.3896129190
O 2.2985134000 13.9750472720 10.6160028370
O 0.8989454440 15.2417777900 9.3447206990
H 0.7704747940 14.3935417670 8.8216793980
H 1.4335663050 19.7721933460 14.4115922210
C 1.5345198290 21.3562275730 13.1273055530
C 1.7001854150 22.3071473150 12.0446489720
C 1.8779370220 23.6357765880 12.6757568890
C 1.4032984770 22.1771495660 14.3723366630
C 1.4744238810 22.1338700050 10.6899038960
O 1.6287659890 23.5053778400 14.0651969830
O 1.1369610900 21.8249268880 15.5001300180
O 2.1232973720 24.7184516470 12.2094372930
H 0.9366172870 21.2131182900 10.4355812920
H 3.1918503260 21.1613477320 7.3891424890
O 6.1918521750 14.8060425940 14.9174000190
C 5.5537763520 14.4929788390 13.7819809790
O 5.1192200740 13.3884177570 13.5001789510
C 5.2029948510 19.3290625360 13.9220863320
C 5.2321711000 18.1963426010 13.1363285230
C 5.0689724770 18.3161789190 11.6456306080
C 5.2869201750 17.0482373120 10.9169565950
C 5.3448965040 15.8197074470 11.5036773140
C 5.4055429320 15.7453823000 12.9579476080
C 5.3353371210 16.9046833060 13.6973538810
H 3.9617330460 18.4757476120 11.5094300260
H 5.2825327540 17.1039111740 9.8269087850
H 5.3933278770 16.8329905450 14.7845626850
H 6.4120631250 13.9867415990 15.4597727900
C 5.3252173950 14.6381909640 10.5635328880
O 5.7740440380 13.5267928090 10.7828782590
O 4.7295662350 15.0029675370 9.4128033600
H 4.5797217110 14.2021528060 8.8304787850
H 5.2102199680 19.2752625020 15.0138069580
C 5.1606643190 20.5740507450 13.2575396900
C 5.3636250770 20.7382171650 11.9129915830
C 5.3994521580 22.1740294970 11.6441257820
C 4.9900727640 21.9131015790 13.8775612720
C 5.7256698230 19.5755437710 11.0240661770
C 5.4343491280 19.7353108650 9.5421380220
C 6.2920755760 19.1646184760 8.5895776940
C 6.0411525340 19.3018963710 7.2217813950
C 4.3136099100 20.4364713940 9.0846557570
C 4.0574777230 20.5807511040 7.7205753550
C 4.9254256830 20.0163524830 6.7829489500
O 5.1315315200 22.8632069090 12.8714133110
O 4.7676301380 22.2105744290 15.0250829410
O 5.5977448160 22.8048777730 10.6337681440
H 6.8234284980 19.4316772090 11.1240337520
H 7.1666856850 18.5977967210 8.9210952610
H 6.7307674950 18.8551681530 6.4994361720
H 4.7361154010 20.1577466050 5.7144250910
H 3.6500316960 20.9157207690 9.8078310540
C 1.7726141270 22.9098967260 9.5163169640
C 1.0080319300 22.5715864210 8.3310408090
C 0.9052767750 23.0457763500 7.0487713550
C 2.9086560800 23.7234239920 9.5589896150
C 1.8776065380 25.3724360400 6.5520021260
C 1.4691864990 24.1165542580 6.2572431130
H 0.3267172870 21.7320084650 8.5209789860
H 0.2526308760 22.4145361690 6.4282895610
H 1.5258652610 23.8544665980 5.1920130190
H 2.2808033020 25.9691190500 5.7226122250
H 3.3380265140 24.0554741680 10.5090767660
V 0.0913812900 2.6689434560 7.8858022510 0 0 0
V 1.8756787580 1.6416899480 10.2838069350 0 0 0
V 1.8761377870 1.6267366620 13.7693893880 0 0 0
V 0.0985823170 2.6642115150 16.1654346880 0 0 0
O 1.8768636690 2.2332474720 8.2677805130 0 0 0
O 0.0970780970 2.0795662000 9.8487325970 0 0 0
O 0.0998690340 2.0727316670 14.2031152200 0 0 0
O 1.8768497720 2.1982691250 15.7868646220 0 0 0
O 0.0892361140 4.2531347250 16.1943633680
O 1.8722212070 0.0483351980 13.7997224890 0 0 0
O 1.8694370490 0.0636404100 10.2433662220 0 0 0
O 1.8784079960 2.0654300000 12.0284422440 0 0 0
O 0.1023193420 2.1218390430 6.1702584140 0 0 0
O 0.0480736730 4.2593004780 7.8541167460
V 0.1378191250 6.9762495220 7.8766573350
V 1.8834508500 6.0374654060 10.3077367980
V 1.8763585770 6.0706779970 13.7452038090
V 0.1066109870 7.0156205350 16.1594065640
O 1.8845406480 6.4476143950 8.2688923490
O 0.1199671910 6.5077257330 9.8848682190
O 0.1054601070 6.5254817560 14.1565010810
O 1.8735787430 6.5536782200 15.7680230410
O 0.1672803280 8.6133039630 16.2592449330
O 1.8758856410 4.4828447600 13.7168517990
O 1.8829941530 4.4497672820 10.3615135950
O 1.8817039440 6.5476713280 12.0201041330
O 0.0813946640 6.5021466000 6.1632670520
O 0.3429985100 8.5739062190 7.7842288530
V 0.1211699460 11.5065338040 7.9613743180
V 1.9158503560 10.5482790000 10.3551329040
V 1.8612238950 10.4842789350 13.7835452430
V 0.1010280730 11.3718450320 16.2353447980
O 1.9129274370 11.0365600270 8.3309438480
O 0.1312681440 10.9842541680 9.9167541530
O 0.0916864660 10.9523388240 14.2208312960
O 1.8723682020 10.9432678690 15.7946703660
O 0.1418783570 12.9682198250 16.3616262670
O 1.8539549520 8.8986105750 13.7042808420
O 1.9295458300 8.9622876410 10.3798943200
O 1.8833862450 11.0413303180 12.0748658400
O 0.2425271330 10.8779850590 6.2613717920
O 0.1369445280 13.1023470150 7.8488258560
V 3.6631658620 2.6687244610 7.8878327410 0 0 0
V 5.4314589400 1.6269351290 10.2892056900 0 0 0
V 5.4311683500 1.6299410300 13.7635459870 0 0 0
V 3.6550131810 2.6653159220 16.1628298150 0 0 0
O 5.4306392760 2.1665656960 8.2631463080 0 0 0
O 3.6569114580 2.0685531220 9.8471674970 0 0 0
O 3.6541458740 2.0649729650 14.2044436490 0 0 0
O 5.4302064800 2.1886797480 15.7858614870 0 0 0
O 3.6631698090 4.2547267380 16.1812894290
O 5.4350502120 0.0517039480 13.7775859110 0 0 0
O 5.4377574780 0.0490001580 10.2787479200 0 0 0
O 5.4288131770 2.0866176950 12.0263328120 0 0 0
O 3.6521103170 2.1302157950 6.1696207650
O 3.7081205660 4.2588881700 7.8655889750
V 3.6338757680 6.9704030310 7.8711784900
V 5.4351916140 6.1158723730 10.3035217520
V 5.4298113820 6.1060995930 13.7423662590
V 3.6439864510 7.0008532830 16.1641441280
O 5.4375226800 6.7180411880 8.3009459610
O 3.6467178330 6.5084166900 9.8818714270
O 3.6471234930 6.5249910080 14.1599931410
O 5.4312599290 6.6392164380 15.7429963960
O 3.5752763110 8.5936412240 16.2886805880
O 5.4295491770 4.5190239910 13.7022655590
O 5.4333438260 4.5282863240 10.3316392760
O 5.4314905150 6.6079054620 12.0200679670
O 3.6811565960 6.4739103910 6.1667696540
O 3.4392605200 8.5707616580 7.7526162060
V 3.6984709850 11.5259240250 7.9381511900
V 5.4563099100 10.5368547440 10.3328532160
V 5.4201016400 10.5187903980 13.7996687270
V 3.6301203350 11.4601416630 16.1841662430
O 5.4547627080 11.0487036060 8.2785098060
O 3.6880097400 11.0212829230 9.9242827810
O 3.6373355730 10.9344864420 14.2079063400
O 5.4185407210 11.0147976950 15.8639209600
O 3.5671109140 13.0558217370 16.1972075260
O 5.4240172020 8.9294337670 13.8021176390
O 5.4414729120 8.9481435320 10.2902451680
O 5.4452885520 10.9338049400 12.0632962940
O 3.5380143450 10.9662054030 6.2250615000
O 3.7175434940 13.1199407210 7.8327025260
