&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 4.7455355450 25.0022230710 12.9318172400 1 0 1
C 4.7330743910 24.5169694660 8.1648597010
C 4.3341443890 25.8904707180 7.6402021240
C 1.8973252440 25.8493579080 7.8894909600
O 3.1289701860 26.3511199680 8.2942072540
H 5.1235388190 26.6150067340 7.9035841520
H 4.2128185050 25.8858489930 6.5454202890
H 5.1155376380 24.5640118520 9.1973892270
O 0.9431602210 26.0669518080 8.6183800010
O 3.5557773700 23.6775666560 8.1181632110
H 5.5013187000 24.0559539620 7.5221516560
C 7.9287101360 27.4046739690 3.4581531670
C 8.4458548710 26.0831888390 2.8695747310
C 6.1675656760 26.0426546950 2.9653774950
O 7.2457245380 25.2620717650 2.7960173250
H 8.8342502670 26.1783622740 1.8451822640
H 9.1869084650 25.5630204440 3.4942406040
H 8.2260644900 28.2865162160 2.8729540600
O 5.0220069400 25.6576831030 2.7643567130
O 6.4770051350 27.2845929160 3.3626636370
H 8.1860924240 27.5573388000 4.5161030330
C 0.1817055100 29.3008250750 7.2413693880
C 0.6975263070 29.4839506060 8.6669715870
C 2.4774831100 29.2027102380 7.2570360080
O 2.1230407790 29.7039355290 8.4678234040
H 0.2807176930 30.3579087080 9.1852268690
H 0.5758003300 28.5774412680 9.2805857770
H -0.1665681320 30.2384032370 6.7762416950
O 3.6138664440 29.0726533160 6.8654778380
O 1.3729788050 28.8526307090 6.5328540200
H -0.6026739980 28.5346985590 7.1450674400
C 3.6394070110 27.3333590480 -0.2802505370
C 4.1935922340 28.4961294450 -1.0955061550
C 5.9373500100 27.2989153200 -0.2219406400
O 5.6078180180 28.5041539530 -0.7360761240
H 4.1089225950 28.3355558770 -2.1802601920
H 3.7669808370 29.4735703590 -0.8355421630
H 2.8743009270 26.7408496200 -0.8021593650
O 7.0531810540 26.9513200870 0.0856542700
O 4.8281860410 26.5067295190 -0.0788001200
H 3.2754820070 27.6415331290 0.7151350770
O 1.1371448940 15.0327050030 14.6039693460
C 0.8687575480 14.9121181370 13.2906587280
O 0.2731846770 13.9834400850 12.7809549460 1 0 1
C 1.5833556350 19.7666856170 13.2791500230
C 1.6614781380 18.5649437630 12.4895604310
C 1.9774675050 18.4793937740 11.1143338510
C 1.8938257200 17.2583708180 10.4542594490
C 1.5116408210 16.0807865390 11.1177095340
C 1.3177318890 16.1221816590 12.5142805930
C 1.4037958780 17.3524451340 13.1662563460
H 2.2151350290 19.3755309440 10.5381708840
H 2.1229980430 17.2018604730 9.3864682030
H 1.2157139350 17.3764905280 14.2436473660
H 0.7498205830 14.2405298940 15.0855608590
C 1.3323063730 14.8452553440 10.2628931070
O 1.9056312510 13.7875953000 10.4219001980 1 0 1
O 0.4976700370 15.1412868120 9.2533640640
H 0.3658096660 14.3115665000 8.6822022140
H 1.4108592770 19.5602675350 14.3449125040
C 1.6974798230 21.1134534580 13.0447049500
C 1.9688479550 22.0144158490 11.9157811640
C 2.4724283200 23.2389208620 12.5264233490
C 1.7442010150 21.9425908360 14.2627260120
C 1.5936945340 21.8774621560 10.5923517230
O 2.2814983540 23.2088823280 13.8910854040
O 1.4538427850 21.7299765040 15.4132779960
O 3.0264437720 24.2322566400 12.0474948450
H 0.9365237090 21.0204470040 10.4016800130
H 3.3186547660 21.0196384480 7.3812331430
O 5.0245380640 14.2494677250 14.6797770160
C 4.4138680470 14.3964862660 13.5001778520
O 3.4862820740 13.7270604300 13.0792646710
C 5.2549867610 19.1580301200 13.9048559150
C 5.1705198750 18.0416485400 13.0828496050
C 5.0647925640 18.2226265040 11.5931514550
C 5.1772628970 16.9706936570 10.8143304220
C 4.9752075940 15.7412137320 11.3593169190
C 4.8731653120 15.6281221020 12.7955879730
C 5.0165989920 16.7429369960 13.6000679590
H 3.9655085250 18.4652081990 11.4541579940
H 5.2933649740 17.0555416330 9.7318204720
H 4.9864261250 16.6157405180 14.6853987700 1 0 1
H 4.4752407910 13.6334198510 15.2661522680
C 4.8874209930 14.5633950680 10.4219675300
O 5.2542377780 13.4318671680 10.6794896990
O 4.3619126770 14.9595718360 9.2506792540
H 4.2028084380 14.1520949110 8.6658196710
H 5.1963622370 19.0683224470 14.9931722020
C 5.3477092410 20.4129189780 13.2951688130
C 5.5507342770 20.6156277510 11.9279478810
C 5.6598754420 22.0124586230 11.6872782920
C 5.2832992860 21.7069004870 13.9794145260
C 5.8326825010 19.4382637880 11.0245098570
C 5.5797361830 19.6311707910 9.5411717490
C 6.4507866980 19.0779918210 8.5908573820 1 0 1
C 6.2095884870 19.2273699300 7.2223117930
C 4.4520575100 20.3163164140 9.0806479360
C 4.1997863790 20.4647429340 7.7161557490
C 5.0866060460 19.9277038650 6.7792681890
O 5.4629305880 22.6913950100 12.9843177080
O 5.0978425670 22.0081133000 15.1364865980
O 5.8574509580 22.7382255520 10.7251495390
H 6.9074550320 19.1893071800 11.1434868020
H 7.3233189250 18.5096207890 8.9239622430
H 6.9097210420 18.7960638600 6.5007817140
H 4.9045793550 20.0740783020 5.7099584230
H 3.7751584860 20.7616629400 9.8123495530
C 1.8527015800 22.6314163950 9.3815388080
C 0.9214136800 22.4011690230 8.2888141240
C 0.7080068860 22.9368406750 7.0476384580
C 3.0650221010 23.2859242220 9.2826656900
C 1.8285566160 25.1997733150 6.5706337050
C 1.2651158420 24.0087231250 6.2534254930
H 0.2232010270 21.5870861010 8.5170555740
H -0.0238665720 22.3587384250 6.4656070020
H 1.2123879290 23.7851832720 5.1788196670
H 2.2745873850 25.7847894340 5.7574223620
H 3.7066069980 23.4374847470 10.1517100570
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 0.0925285580 4.3254502950 16.2336493000
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 0.0924672740 4.3130815620 7.8482287920
V 0.0607957400 7.0665263850 7.9306782630
V 1.8388061270 6.0486820510 10.3168637200
V 1.8401960890 6.0673010940 13.7662552680
V 0.0579166580 7.0419747890 16.1777589090
O 1.8381230110 6.6282607370 8.3332841830
O 0.0626114860 6.4949880030 9.9163508020
O 0.0630149850 6.4906264050 14.1795007200
O 1.8407820900 6.6298348120 15.7684227540
O 0.0362132670 8.6348087600 16.1661966080
O 1.8424206470 4.4768946590 13.7554298550
O 1.8412187020 4.4581794020 10.3278752890
O 1.8377235710 6.5186040200 12.0356843470
O 0.0616271270 6.6209564970 6.1986700220
O 0.0593507130 8.6582792000 7.9419697100
V 0.0256681930 11.4016221210 7.9055247830
V 1.8026950590 10.5294539130 10.3559742840
V 1.8220554110 10.3874826770 13.7502186840
V 0.0611550410 11.3270080790 16.1728604370
O 1.7974968870 11.0088408240 8.3346364940
O 0.0326011680 10.9948419160 9.9458343360
O 0.0487242800 10.8385529000 14.1695534040
O 1.8124015830 10.8336364920 15.7683867740
O 0.1431105990 12.9270014180 16.1578800270
O 1.8120300900 8.8037591300 13.6316809330
O 1.7881315900 8.9431205370 10.3973865030
O 1.8250502920 11.0204004490 12.0816612340
O 0.0280140410 10.8943935810 6.1940945560
O 0.0060977330 13.0046557700 7.8070623240
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 3.6380132350 4.3302520330 16.2342198620
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 3.6493086310 2.1793268940 6.1748681100
O 3.6442534990 4.3165556010 7.8498285760
V 3.6125301450 7.0663394600 7.9379294620
V 5.3948460410 6.0516401690 10.3176406160
V 5.3946569870 6.0673119470 13.7631602320
V 3.6185134560 7.0456599310 16.1740115160
O 5.3912204030 6.6329782330 8.3339351710
O 3.6153697670 6.4909052620 9.9197330970
O 3.6167694120 6.4901545180 14.1753175350
O 5.3910133690 6.6016671020 15.7711407410
O 3.6346512080 8.6409173830 16.1395463780
O 5.3996201400 4.4770520760 13.7423838330
O 5.4011426300 4.4612117430 10.3337592530
O 5.3936130450 6.5299613760 12.0344687880
O 3.6127184900 6.6442330390 6.1978404930
O 3.6045481810 8.6575602090 7.9792577720
V 3.5862628450 11.3500490970 7.9051927920
V 5.3646901860 10.5492374250 10.3672258070
V 5.3780716600 10.3842414170 13.7747655010
V 3.5791535450 11.2355485850 16.2117018170
O 5.3668732310 10.9880000680 8.3385278130
O 3.5797092590 10.9551177450 9.9264051650
O 3.5946483860 10.8029688850 14.1917644760
O 5.3770820100 10.9524838410 15.7613305600
O 3.5211556260 12.8415157710 16.2850919140
O 5.3956957190 8.7976094410 13.6817303380
O 5.3839643040 8.9631066700 10.3931135330
O 5.3558681740 10.9942415930 12.1086150170
O 3.5884261120 10.7645187790 6.2127423450
O 3.6065289640 12.9438607540 7.7306438950
