&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 3.1187317800 8.9079741840 11.7956674820 1 0 1
C 6.4260619160 27.4741914920 9.4060062600
C 6.0193344380 28.9558096920 9.3804766240
C 4.1474389310 27.6322138010 9.1795928740
O 4.5654570410 28.9155764450 9.3553046620
H 6.3230346220 29.5003819670 10.2858119610
H 6.3618939890 29.4777970340 8.4738111990
H 6.7655954150 27.1331865230 10.3965754840
O 2.9824042480 27.3052234700 9.0935410760
O 5.1886179420 26.7760712130 9.1008883460
H 7.1750650110 27.2104821760 8.6441513810
C 5.5516513940 26.3705128130 3.0916641990
C 6.0461713500 25.6518846860 4.3474760420
C 3.7476064260 25.6789093750 4.3260556640
O 4.8234222220 25.0800489120 4.8930656350
H 6.7495137870 24.8343677790 4.1299781100
H 6.4665168190 26.3398065970 5.0987880490
H 5.6687892780 25.7742162810 2.1726217940
O 2.5989177250 25.4801382660 4.6548236140
O 4.1270748050 26.5333384430 3.3381621020
H 5.9914126950 27.3675266280 2.9495253220
C 2.6851907870 28.6755962360 6.0124418570
C 3.0666377370 30.1064842660 6.3999828820
C 4.9696627670 28.8821243400 6.0889437900
O 4.4999051130 30.1526025640 6.1560869070
H 2.5862395960 30.8774289520 5.7823102790
H 2.8997711350 30.3130291430 7.4700924240
H 2.3078105290 28.5783058590 4.9810398250
O 6.1445069670 28.5805774730 6.0443246210
O 3.9594137710 27.9781090650 6.0963291260
H 1.9837394950 28.1990388550 6.7114261090
C 2.5935758970 27.2639252150 0.5840670110
C 2.0977623070 28.7047010720 0.6950599110
C 4.3767742630 28.6748257080 0.8451096780
O 3.2825095350 29.4221805640 1.1436128870
H 1.7953288350 29.1271785360 -0.2787253440
H 1.2887880850 28.8528249920 1.4272578910
H 2.2073621550 26.7269605780 -0.2923524120
O 5.5216930820 29.0612246560 0.9493660020
O 4.0276464980 27.4369560750 0.4108320810
H 2.4356566640 26.6791958190 1.5033078290
O 2.3957740660 15.3168138780 15.0537152390
C 1.7311583380 15.0071493670 13.9287103370
O 1.2124480940 13.9214355910 13.7209493950
C 2.3225968010 19.8334785350 13.7524321540
C 1.8939564890 18.6838177200 12.9869691550
C 1.3797222330 18.6717962590 11.6812030630
C 1.0826451960 17.4784859340 11.0537951820
C 1.2420039530 16.2245008360 11.6735866600
C 1.6622540600 16.2132213260 13.0262160430
C 1.9758855270 17.4356938920 13.6326490880
H 1.1661867930 19.6021394810 11.1571823770
H 0.7083573020 17.4999271860 10.0296018940
H 2.3026999000 17.4177641160 14.6731588970
H 2.5163302170 14.4989261930 15.6215757830
C 1.0021531870 15.0284797690 10.7881761210
O 1.4630520330 13.9103284860 10.9513844820
O 0.2642808750 15.3794384360 9.7195775310
H 0.0996104480 14.5673600270 9.1524454560
H 2.4250644230 19.6175000190 14.8255632690
C 2.6983178350 21.1220298860 13.4728291530
C 2.9142778320 21.9793743740 12.3163439780
C 3.3925604140 23.2748183450 12.8395897150
C 3.1105885260 21.9265344420 14.6642374630
C 2.8794259260 21.5846772610 10.9967361430
C 3.1575027070 22.1577773830 9.7104140010
C 3.1816436640 21.2169682090 8.6410104110
C 3.4602942420 21.6026221460 7.3438344350
C 3.3991778300 23.5209920420 9.4036994830
C 3.6594246920 23.9005426310 8.0942552760
C 3.6974090380 22.9508285450 7.0656224020
O 3.4808020860 23.1913443060 14.2427243000
O 3.1626274800 21.6053102160 15.8281922770
O 3.7392144460 24.2923337790 12.2895172400
H 2.6251941410 20.5276861200 10.8964938920
H 2.9622228310 20.1646363190 8.8585473390
H 3.4721309670 20.8733063740 6.5298236470
H 3.8993446410 23.2639540580 6.0397844230
H 3.8261735520 24.9552381440 7.8641417850
H 3.3698870680 24.2701384380 10.1943820850
O 6.0798859740 15.6581796420 14.7123644870
C 5.2724771280 15.3933539690 13.6604620120
O 4.6473013240 14.3566680390 13.5385336670
C 5.8901088020 20.2577247250 12.9848021920
C 5.4321865690 19.0049926690 12.4165232300
C 4.8762390490 18.8682299870 11.1358490990
C 4.5485129120 17.6216705270 10.6359639070
C 4.7395912090 16.4417990870 11.3742454130
C 5.2022780360 16.5605006770 12.7066061630
C 5.5311400390 17.8318757790 13.1943643170
H 4.6749065380 19.7466544480 10.5253390310
H 4.1462974960 17.5412810220 9.6250557270
H 5.8974032580 17.9108843070 14.2213571140
H 6.1156126200 14.8440989740 15.2903615610
C 4.4999908570 15.1568155420 10.6207053830
O 5.0635619560 14.0922731580 10.8135436900
O 3.6313561200 15.3796491350 9.6187904300
H 3.5148986800 14.5453989750 9.0713239550
H 5.9488862490 20.2621853820 14.0829489450
C 6.3076885810 21.4421994430 12.4361400310
C 6.5808318320 21.9862565150 11.1096247200
C 6.9618659520 23.4040346620 11.3046136720
C 6.6633482130 22.5215908300 13.3987725550
C 6.6379323060 21.2552251500 9.9480971590
C 6.9107797910 21.4976261870 8.5599197600
C 6.8897153670 20.3357101650 7.7386604940
C 7.1398476560 20.4138100740 6.3797111550
C 7.1764341190 22.7457071620 7.9525984120
C 7.4348945430 22.8117310110 6.5906157660
C 7.4209985530 21.6565427730 5.8024219470
O 7.0243654720 23.6561210260 12.6952438740
O 6.6687954800 22.5088952210 14.6081919090
O 7.2424610920 24.2918143440 10.5388044290
H 6.4374824460 20.1938073790 10.1164148470
H 6.6714876450 19.3654441670 8.2002935800
H 7.1233576210 19.5094299070 5.7639594740
H 7.6247884960 21.7312670160 4.7347765020
H 7.6740327900 23.7746025320 6.1309719640
H 7.1850875980 23.6491488000 8.5628097770
V -0.4079246980 3.0959834450 8.1003133510 0 0 0
V 1.3746234940 2.0483434960 10.4857037350 0 0 0
V 1.3735146560 2.0569622760 13.9803263990 0 0 0
V -0.4102512470 3.1035000530 16.3697393810 0 0 0
O 1.3746229560 2.6459536940 8.4759104370 0 0 0
O -0.4063742340 2.4803027550 10.0527311990 0 0 0
O -0.4064867820 2.5002033160 14.4101685140 0 0 0
O 1.3731283730 2.6618470780 15.9890258590 0 0 0
O -0.4386089330 4.6946455280 16.4055118220
O 1.3697034540 0.4798632560 14.0373076840 0 0 0
O 1.3821270490 0.4709936450 10.4386147230 0 0 0
O 1.3714478970 2.4632299920 12.2318640400 0 0 0
O -0.3964194820 2.5733800600 6.3751953690 0 0 0
O -0.4265949640 4.6880937890 8.0739908290
V -0.4301190950 7.4554745430 8.1251716720
V 1.3346612950 6.4287209960 10.5019782160
V 1.3390637640 6.4760233040 13.9593276810
V -0.4301205300 7.4718224170 16.3524522160
O 1.3414322380 6.9991344430 8.5400089160
O -0.4283611930 6.9185795300 10.1781376840
O -0.4302141990 6.9670910090 14.3017578640
O 1.3364276550 7.0101333110 15.9469513270
O -0.4188834350 9.0614762110 16.3362132080
O 1.3123864340 4.8901434380 13.9026383160
O 1.3374793960 4.8435244820 10.5663591040
O 1.4786245310 6.9947578490 12.2205331550
O -0.4352638890 7.0584526890 6.3866050390
O -0.4308939150 9.0475251380 8.1708375580
V -0.4311912660 11.7703616150 8.1288420650
V 1.3753262550 11.0220692420 10.5903533110
V 1.3519651040 11.0087016890 13.9836290010
V -0.4529450910 11.8231043950 16.4004297490
O 1.3498563500 11.3933382950 8.5591348070
O -0.4328044160 11.2766427450 10.1639131050
O -0.4494389020 11.3390642970 14.3992464380
O 1.3356959940 11.4275509660 15.9989182490
O -0.4972468670 13.4186221010 16.4329717950
O 1.4509715200 9.4184830120 13.8495733170
O 1.5779890330 9.4267262950 10.7325588900
O 1.3199483540 11.5302449570 12.2799190160
O -0.4410771450 11.3147490290 6.4079773140
O -0.4197072150 13.3690093750 8.0857404420
V 3.1558553410 3.0987679120 8.0938335250 0 0 0
V 4.9234201230 2.0387745050 10.4887173240 0 0 0
V 4.9287950690 2.0435160330 13.9721315530 0 0 0
V 3.1599619670 3.0993937250 16.3686000160 0 0 0
O 4.9263993510 2.6059328210 8.4672474730 0 0 0
O 3.1525603960 2.4958992290 10.0523207710 0 0 0
O 3.1546220740 2.4926952130 14.4121696440 0 0 0
O 4.9287300520 2.6008335680 15.9975067690 0 0 0
O 3.1782437810 4.6902693730 16.4050204800
O 4.9336864750 0.4658798410 14.0040008500 0 0 0
O 4.9170987980 0.4611211740 10.4586220120 0 0 0
O 4.9237663980 2.4815014570 12.2295843440 0 0 0
O 3.1469074750 2.5603398960 6.3750961930
O 3.1644136230 4.6912777070 8.0644810540
V 3.1240863620 7.4428762940 8.1239545970
V 4.9146074100 6.4276513960 10.5012621640
V 4.9055887000 6.4799071980 13.9611013000
V 3.1191346500 7.4547632190 16.3527303670
O 4.9068698250 7.0063821790 8.5443409660
O 3.1237145960 6.9367793250 10.1373252570
O 3.1207521870 6.9135937080 14.3683682060
O 4.9069220390 7.0334614330 15.9401080270
O 3.1068688700 9.0461062440 16.3264343960
O 4.9387846100 4.8940862970 13.9131163130
O 4.9147381490 4.8424029990 10.5525766400
O 4.7679384730 6.9848770720 12.2184840070
O 3.1273610820 7.0368858080 6.3832499600
O 3.1215185300 9.0322441490 8.1719118150
V 3.1202756210 11.7898874400 8.1119838380
V 4.8690360110 11.0342586260 10.6014272240
V 4.8710711060 10.9752431700 13.9749670660
V 3.1158005120 11.7686031520 16.4483153960
O 4.8906810170 11.3988178910 8.5648722820
O 3.1234452730 11.5479853810 10.1670822490
O 3.1204882670 11.4739317860 14.3970739710
O 4.8857272620 11.3670155130 15.9951360040
O 3.1449924460 13.3564018790 16.6311045510
O 4.7746817510 9.3895012570 13.7966802290
O 4.6730368850 9.4422095710 10.7672206580
O 4.9067759830 11.5846007560 12.2907144590
O 3.1154587100 11.1967568190 6.4258374410
O 3.1165323030 13.3797473660 7.9376839360
