&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 3.6712448000 8.5022230710 11.5880347350 1 0 1
C 4.6356897290 24.9923122670 8.5798108300
C 4.1979733830 26.2517218410 7.8508816270
C 1.7688384460 26.0688379150 7.8017751190
O 2.8909643560 26.6634329740 8.3270502720
H 4.8903216040 27.0744744210 8.0941162300
H 4.1871320220 26.1011069120 6.7603570180
H 4.8454060200 25.1795065980 9.6428277990
O 0.6999655710 26.2716012320 8.3555067990
O 3.5399352570 24.0294785050 8.4611599940
H 5.5080708820 24.5346073910 8.0930454470
C 6.1463065800 26.8871909840 3.1991146920
C 5.8518168760 25.6281366060 4.0181262810
C 3.8817906820 26.6978504910 3.5325487310
O 4.4462522390 25.7689324840 4.3570300150
H 5.9704886920 24.6961934940 3.4428872190
H 6.4295838490 25.5658541190 4.9515128220
H 6.7508424880 26.7073775910 2.2977523920
O 2.6938846670 26.9287945560 3.4834826120
O 4.8197193450 27.3255119910 2.7876531610
H 6.6012421550 27.6966604430 3.7942192750
C 1.3256125200 29.2206062390 6.3107167170
C 0.9045551330 29.5570217990 7.7486229050
C 3.1983457930 29.5585692470 7.5927443960
O 2.1593258860 29.9550824940 8.3687474440
H 0.1916615820 30.3921269510 7.8174292190
H 0.5100240180 28.6885865760 8.3003349720
H 1.1034143530 30.0270484460 5.5923816990
O 4.3614170940 29.6270037090 7.9198189370
O 2.7646779580 29.0686389120 6.3956137170
H 0.9020763860 28.2744690550 5.9418126710
C 2.9305384070 27.6679954690 -0.1167978270
C 3.4578826310 29.1070786680 -0.1052708140
C 5.2298269250 27.6608652660 -0.2007021910
O 4.8945196000 28.9478166070 0.0498573970
H 3.2742898480 29.6437994050 -1.0493858100
H 3.0866081420 29.6948286690 0.7465849470
H 2.1758621760 27.4716703390 -0.8931251850
O 6.3630617940 27.2335882210 -0.2320725090
O 4.1258651540 26.8925156780 -0.4196947690
H 2.5478432650 27.3340073180 0.8602726660
O 2.7255411360 15.2172436940 14.4969497910
C 1.9257581620 15.0066482080 13.4284338760
O 1.3092459980 13.9815861060 13.2220010410
C 1.5926005260 19.9038917670 13.3010919670
C 1.7582975830 18.7134406740 12.4977210860
C 1.8844396210 18.6420020690 11.0929256590
C 1.9004526160 17.4148730140 10.4453135140
C 1.8368582920 16.1971687780 11.1444493460
C 1.8800738230 16.2404818520 12.5558536970
C 1.8190175480 17.4825161480 13.1929281610
H 1.9466792730 19.5485669800 10.4916642600
H 1.9686153670 17.3825736990 9.3552516400
H 1.8042721630 17.4984874520 14.2867359660
H 2.7756765190 14.3841486890 15.0466888130
C 1.7202994000 14.9321894230 10.3327224090
O 2.2356952330 13.8631283070 10.5980357750
O 0.9606106580 15.1748260980 9.2463438950
H 0.8105901940 14.3190745750 8.7409603630
H 1.4793907310 19.6719422310 14.3695963650
C 1.5469996560 21.2620061340 13.0933816330
C 1.6945786060 22.2266442020 12.0201794420
C 1.8338714790 23.5538780550 12.6624546950
C 1.3967155870 22.0689910300 14.3461506760
C 1.4922119950 22.0657465700 10.6604356930
O 1.5706022650 23.4071323050 14.0482762760
O 1.1479926590 21.6986776800 15.4722876200
O 2.0647269180 24.6435911420 12.2063334300
H 0.9853601810 21.1343725170 10.3828442620
H 3.2128834960 21.1488305110 7.3808067410
O 6.2921570050 14.8494061870 14.9468021420
C 5.6268434970 14.5468376480 13.8251427800
O 5.1726381100 13.4483999310 13.5494753090
C 5.2121113620 19.3812104170 13.9454442700
C 5.2445786100 18.2405767880 13.1702511960
C 5.0625829630 18.3481823530 11.6804839930
C 5.2631457630 17.0750986300 10.9552270980
C 5.3585104240 15.8552584050 11.5498402280
C 5.4573124430 15.7945825510 13.0034681310
C 5.3779758640 16.9548947750 13.7387874690
H 3.9589300210 18.5203651880 11.5509463830
H 5.2177538650 17.1217937790 9.8653919540
H 5.4552797480 16.8882145980 14.8255114720
H 6.5016770830 14.0217696350 15.4831586840
C 5.3636641450 14.6668979420 10.6180380390
O 5.9101462600 13.5968598770 10.8162985240
O 4.6814565380 14.9775955530 9.4994101340
H 4.5829735290 14.1744414390 8.9108938600
H 5.2225154310 19.3386644120 15.0375854940
C 5.1673388810 20.6200654480 13.2674724420
C 5.3742715120 20.7675926020 11.9218517980
C 5.4182770820 22.1996348910 11.6346413200
C 4.9948983370 21.9680314110 13.8681727870
C 5.7280563370 19.5945232720 11.0446970700
C 5.4378897870 19.7364382350 9.5603873580
C 6.2934213440 19.1461742600 8.6179624900
C 6.0534825000 19.2741452790 7.2475508710
C 4.3229106370 20.4371165470 9.0903242800
C 4.0759826230 20.5707970950 7.7230645480
C 4.9482429990 19.9961877180 6.7959438850
O 5.1390270100 22.9048350550 12.8493907840
O 4.7658570080 22.2809233590 15.0102892700
O 5.6317026600 22.8143365040 10.6177911430
H 6.8245208230 19.4441754640 11.1466978000
H 7.1573392260 18.5706464290 8.9601104860
H 6.7443434830 18.8147186440 6.5342161050
H 4.7685078480 20.1312269720 5.7251640120
H 3.6531006530 20.9201556910 9.8047563290
C 1.7858775340 22.8629562620 9.4999743600
C 1.0379850090 22.5193785830 8.3047253190
C 0.9322001280 23.0026022560 7.0259161280
C 2.9101622520 23.6927304530 9.5554725350
C 1.9084933970 25.3308860610 6.5268188810
C 1.4957537080 24.0754868730 6.2361749110
H 0.3757122320 21.6610684330 8.4809606110
H 0.2916269130 22.3657129790 6.3990966190
H 1.5538612280 23.8112184180 5.1712714970
H 2.3183362960 25.9201652910 5.6954885740
H 3.3310144410 24.0341278520 10.5068776860
V 0.0969736410 2.7250642980 7.8906390090 0 0 0
V 1.8726899030 1.6790865470 10.2927111730 0 0 0
V 1.8709355860 1.6814289470 13.7850538820 0 0 0
V 0.0940974830 2.7370882070 16.1790993970 0 0 0
O 1.8733574280 2.2559965060 8.2694388740 0 0 0
O 0.0961872230 2.1142306000 9.8497028890 0 0 0
O 0.0936954890 2.1214396070 14.2218859860 0 0 0
O 1.8712580270 2.2694885420 15.7994404180 0 0 0
O 0.0968759820 4.3276843340 16.2290304940
O 1.8772384240 0.1034950030 13.8292372790 0 0 0
O 1.8750280080 0.1011662830 10.2547951040 0 0 0
O 1.8689064520 2.1029916550 12.0395464190 0 0 0
O 0.0943060240 2.1773063770 6.1765124170 0 0 0
O 0.0989187770 4.3175345450 7.8493857160
V 0.1055133050 7.0770105920 7.9376394800
V 1.8682307880 6.0348153390 10.3030190550
V 1.8653510490 6.1116212610 13.7658832890
V 0.0912719590 7.1162559670 16.1563327830
O 1.8740241340 6.6193707090 8.3457853480
O 0.1048213720 6.5272641340 9.9852895980
O 0.0938229740 6.5991699640 14.1007160260
O 1.8581469630 6.6724139500 15.7462799750
O 0.0719995500 8.7103831440 16.1257200450
O 1.8352196690 4.5252234230 13.7307399250
O 1.8672162540 4.4485262470 10.3606361950
O 2.0141072100 6.5984210490 12.0177917370
O 0.1003368530 6.7127590740 6.1876029610
O 0.1123247550 8.6661988530 8.0171966120
V 0.1313027710 11.3921376010 7.9507489550
V 1.9441358900 10.6343680980 10.3977656100
V 1.8662278470 10.5702996240 13.7725550590
V 0.0928725180 11.3418314840 16.2530562710
O 1.9241776270 11.0586823670 8.3773116480
O 0.1324550400 10.8758093320 9.9545414220
O 0.0903346090 10.9508152390 14.2152772330
O 1.8704182570 10.9537983430 15.8011810090
O 0.1535419060 12.9380647760 16.3880538040
O 1.9572240110 8.9844624590 13.5969669090
O 2.1478002690 9.0433018140 10.5567791380
O 1.8523362850 11.1876374260 12.0838273640
O 0.1061153420 10.8335239240 6.2522773510
O 0.1340032200 12.9904785180 7.8484898790
V 3.6497284450 2.7282775250 7.8945316100 0 0 0
V 5.4260451750 1.6777735610 10.2914758870 0 0 0
V 5.4225687560 1.6815675100 13.7851517350 0 0 0
V 3.6462793980 2.7416353000 16.1762922210 0 0 0
O 5.4258440740 2.2583156060 8.2700906280 0 0 0
O 3.6495502850 2.1191049620 9.8538187080 0 0 0
O 3.6467691100 2.1359459450 14.2156695690 0 0 0
O 5.4224948430 2.2735160920 15.7988896460 0 0 0
O 3.6433517230 4.3325227810 16.2140862460
O 5.4157287650 0.1035774580 13.8322234190 0 0 0
O 5.4239535210 0.0997956590 10.2500903320 0 0 0
O 5.4265348040 2.0994115500 12.0386968530 0 0 0
O 3.6484986660 2.1914895950 6.1767359930
O 3.6504074100 4.3205414990 7.8685819260
V 3.6573573060 7.0607617820 7.9228364380
V 5.4463413400 6.0426060210 10.3050201730
V 5.4319220010 6.1049947040 13.7664934830
V 3.6506607000 7.0811999620 16.1631140070
O 5.4408528940 6.6226221020 8.3464876870
O 3.6564393360 6.5463753380 9.9362213280
O 3.6496974090 6.5454584770 14.1771415130
O 5.4382615480 6.6478786180 15.7488767880
O 3.6635151940 8.6706715310 16.1701088360
O 5.4615261850 4.5188155920 13.7201802840
O 5.4457476480 4.4567975720 10.3661786610
O 5.2907480870 6.6096694810 12.0219170360
O 3.6521983220 6.6389524170 6.1872734380
O 3.6573717470 8.6509051680 7.9441362190
V 3.6892033470 11.4923634270 7.9243419220
V 5.4276618800 10.6140582670 10.3867539390
V 5.3967546630 10.6261173140 13.7849121460
V 3.6148380430 11.4745452460 16.2062376220
O 5.4408149510 11.0374167300 8.3679028580
O 3.6862727150 11.1738514300 9.9906643250
O 3.6166561230 11.0718376770 14.1789970570
O 5.4016934910 11.0668996670 15.8037278090
O 3.5290299990 13.0707537210 16.2353693340
O 5.3067436260 9.0345709940 13.6571386430
O 5.2198077600 9.0196832410 10.5227393630
O 5.4665857720 11.1337142960 12.0728888110
O 3.6548903130 10.9811518150 6.2154181090
O 3.7247302710 13.0881377010 7.8284789440
