&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                       = 209
    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 4.3315466690 25.1934980690 14.8953776000 1 0 1
C 4.3973785860 25.9868846550 11.0439508830
C 4.9911593780 27.3389082270 10.6409034070
C 2.6909897540 27.4495109880 10.6526942380
O 3.8208696530 28.2092737040 10.6220000790
H 5.7106457270 27.7464708490 11.3670367320
H 5.4309165700 27.3480174880 9.6316473160
H 4.5120598100 25.7690101440 12.1145851870
O 1.5718819890 27.9151990630 10.5792094640
O 2.9763401610 26.1384644150 10.7687953170
H 4.7742140120 25.1371228660 10.4588564000
C 5.1546591680 28.3741677140 4.5227960730
C 5.6451129090 26.9408703730 4.6996548050
C 3.3232739840 26.9910147240 4.6044886840
O 4.4289251660 26.1649331030 4.4351503940
H 6.4211603910 26.6373064960 3.9804474090
H 5.9575684420 26.7222845540 5.7324865480
H 5.3060749470 28.7646561260 3.5045760910
O 2.1936318170 26.5673057490 4.6137609520
O 3.7114134630 28.2633656750 4.7474368020
H 5.5547127180 29.0563635920 5.2839303800
C 1.4866020460 28.5480750150 7.4978700430
C 1.8842569750 29.9895625200 7.8199775460
C 3.7673216740 28.7123649950 7.6377774250
O 3.3264534890 29.9900058570 7.6396318140
H 1.4512819810 30.7361834480 7.1399190450
H 1.6665555290 30.2577019240 8.8658861890
H 1.1603714680 28.4049246420 6.4542273120
O 4.9360982580 28.3839169670 7.5967227990
O 2.7390066430 27.8255081920 7.6653604250
H 0.7449864960 28.1378130160 8.1979064730
C 1.8487832700 29.9340708060 1.4798919690
C 2.3217255900 30.9735888230 0.4602522530
C 4.1377172590 29.8910759830 1.3138840000
O 3.7618254720 31.0031675090 0.6491837800
H 2.1213618850 30.6565240860 -0.5753073670
H 1.9303026160 31.9850655130 0.6350849740
H 1.0878872150 29.2478443490 1.0797587390
O 5.2889330500 29.5610383990 1.5174927150
O 3.0641539680 29.1814730340 1.7564647700
H 1.4982820950 30.3788508790 2.4269063080
O 3.0609564440 15.2213733070 14.6734326800
C 2.3030858500 14.8863973270 13.6089055760
O 1.8269368450 13.7832077260 13.4309117890 1 0 1
C 2.0741632460 19.7449090640 13.5839602370
C 1.9069253870 18.5687296930 12.7717457270
C 1.4194758000 18.5407338790 11.4520777740
C 1.3016139830 17.3317779010 10.7971316680
C 1.6267559690 16.0971361300 11.3937310020
C 2.0615621880 16.1007449680 12.7400840600
C 2.1820279710 17.3325605450 13.3845955430
H 1.1027671620 19.4560089710 10.9562315850
H 0.9280486940 17.3179226870 9.7728090850
H 2.4920311550 17.3258687790 14.4306056640
H 3.2201266100 14.3997484160 15.2351141360
C 1.4948057970 14.8814181470 10.5094374640
O 2.0495203210 13.8126262830 10.6854711440 1 0 1
O 0.7181421090 15.1712911350 9.4513044860
H 0.5862775330 14.3464736780 8.8859528410
H 2.2041470970 19.5149838130 14.6453900740
C 2.2031353840 21.0814455770 13.2700937120
C 2.4807906810 21.6105563130 11.9214647570
C 2.2382850780 22.2199405290 14.1813505840
C 2.6214028550 23.3757774180 13.3457381540
O 2.7071588550 23.0237975280 12.0399294830
O 2.9050547870 24.5223071460 13.6972803150
O 2.6074438130 21.1122063100 10.8318324360
C 2.0028190780 22.5363182240 15.5014159720
C 1.6422464130 21.8977153450 16.7467965480
C 1.4273506180 20.5252675940 16.9858580920
C 1.0683891930 20.0795331230 18.2523712910
C 1.5019843560 22.7792311920 17.8511193850
C 1.1650886420 22.3441360970 19.1332959310
C 0.9364778820 20.9693949070 19.3187237340
H 2.0866883940 23.6249394470 15.6433151430
H 1.6662179310 23.8511519340 17.6833985260
C 1.0805046570 23.3065413090 20.2849456720
H 0.6576427420 20.6056682770 20.3129182120
H 0.8913719790 19.0104793240 18.4115646320
H 1.5602023270 19.7933250750 16.1926067530
O 6.7861847470 15.1883779500 14.7494122910
C 5.9433744760 14.9370774700 13.7285976820
O 5.3334655580 13.8961502810 13.5882245360 1 0 1
C 5.9686447210 19.8099993480 13.8999347980
C 5.5819342480 18.6157691600 13.0590246390
C 4.9445941870 18.6423729110 11.8214145560
C 4.7915226460 17.4590314480 11.0974511310
C 5.1797466560 16.2030755750 11.5871523610
C 5.7349530810 16.1633023280 12.8861870330
C 5.9822198000 17.3692263200 13.5427855180
H 4.5865743860 19.5763928380 11.3852637220
H 4.3367496500 17.5028669410 10.1071105760
H 6.4913516100 17.3056221300 14.5053047280
H 6.8745786830 14.3617606470 15.3203536010
C 5.0482824880 15.0064599960 10.6726312890
O 5.5745640560 13.9203738280 10.8383777110 1 0 1
O 4.3052482560 15.3166474810 9.5870210650
H 4.1982249860 14.4908501590 9.0255536860
C 5.8341709130 21.1925015240 13.3422530840
C 6.1708000980 21.6825589640 12.0301638820
C 5.7609673730 22.2883742950 14.1968267640
C 5.9824132440 23.4976492520 13.4152487670
O 6.2401786660 23.1724538180 12.1315959800
O 5.9092915520 24.6734038220 13.8108829910
O 6.4123094060 21.1960866280 10.9476430070
C 5.5425476280 22.2341092340 15.5841899210
C 5.2974484440 21.0153911180 16.1875967280
C 5.5433484140 19.7190429530 15.4393251510
C 4.6208334770 18.6288968930 15.9104386940
C 4.9439572280 20.8982394290 17.5544141860
C 4.4997447640 19.7122598130 18.1001943850
C 4.2131092990 18.6145740980 17.2029370640
H 5.5891722720 23.1417232310 16.2016016710
H 4.9910876580 21.7992847250 18.1784220240
C 4.2533688720 19.5578863090 19.5642125850
H 3.6539400610 17.7531207760 17.5837950990
H 4.4145021390 17.7737795930 15.2637213660
H 6.4935443460 19.4100926480 15.9404364700
H 7.0808417330 19.6945682460 13.9530170270
V 0.0851922600 2.8941494550 7.9809196730
V 1.8611992090 1.8412628900 10.3797922220
V 1.8609991560 1.8455818200 13.8747109420
V 0.0853459890 2.9079362410 16.2681741100
O 1.8624513830 2.4210489430 8.3606335230
O 0.0849632490 2.2720395450 9.9395966820
O 0.0847791260 2.2874453270 14.3098828340 0 0 0
O 1.8623179290 2.4433047620 15.8839427440 0 0 0
O 0.0861083060 4.4959063880 16.3178602250 0 0 0
O 1.8614782980 0.2636846360 13.9235373950 0 0 0
O 1.8622673760 0.2595496930 10.3383279860 0 0 0
O 1.8581939010 2.2592782020 12.1275701260 0 0 0
O 0.0857950780 2.3444781120 6.2653423420 0 0 0
O 0.0846821030 4.4840844640 7.9409924030 0 0 0
V 0.0940692400 7.2393544490 8.0044344540
V 1.8565193750 6.2091319670 10.3944328880 0 0 0
V 1.8655458750 6.2765619920 13.8499759050 0 0 0
V 0.0959067820 7.2754920660 16.2387669640 0 0 0
O 1.8608351070 6.7763575470 8.4345549930 0 0 0
O 0.0882899830 6.6675196540 10.0002087360
O 0.0937454720 6.7277237180 14.2490279110
O 1.8673433680 6.8314883410 15.8393007510
O 0.0927328300 8.8674116600 16.2209536630
O 1.8525213960 4.6866030670 13.8483173360
O 1.8428400250 4.6189976380 10.4299360020
O 1.8699077730 6.7154597910 12.1143309560
O 0.1047533310 6.8382886130 6.2623825890
O 0.1086633630 8.8303465990 8.0460372730
V 0.1107401900 11.5685212980 7.9796015260
V 1.8907965060 10.7082141500 10.4166430410
V 1.8868011090 10.7003777650 13.8359632820
V 0.1110589160 11.5576285020 16.2806690350
O 1.8930303710 11.2099590920 8.4059797010
O 0.1108440540 11.1401973620 9.9931446410
O 0.1098634790 11.1357437680 14.2648339180
O 1.8913369750 11.1765132010 15.8554192480
O 0.1193161660 13.1575096740 16.3850256950
O 1.8886011540 9.1125219540 13.7842551470
O 1.8931343580 9.1220624290 10.4607456180
O 1.8808074060 11.2076864720 12.1277750760
O 0.1108435930 11.0346533120 6.2755937450
O 0.0969479910 13.1675728600 7.8642630420
V 3.6387868500 2.8982391130 7.9855811430
V 5.4151664850 1.8405432410 10.3796479560
V 5.4148103110 1.8454276620 13.8744586940
V 3.6388329750 2.9111168990 16.2646870330
O 5.4143539720 2.4188554140 8.3594420120
O 3.6384220140 2.2771449610 9.9445051480
O 3.6381062700 2.2915439630 14.3055560120 0 0 0
O 5.4142507080 2.4407529230 15.8854378540 0 0 0
O 3.6408969120 4.4997704450 16.2980944730 0 0 0
O 5.4135269020 0.2635639980 13.9221214900 0 0 0
O 5.4137026740 0.2588389110 10.3390652330 0 0 0
O 5.4160774490 2.2588453910 12.1272145800 0 0 0
O 3.6364153260 2.3614237900 6.2657744620 0 0 0
O 3.6406283710 4.4883702950 7.9621920700 0 0 0
V 3.6419150400 7.2175224590 8.0085260750
V 5.4322181670 6.2102440910 10.3955362620 0 0 0
V 5.4314062640 6.2701808450 13.8522020830 0 0 0
V 3.6500907560 7.2424740220 16.2483978460 0 0 0
O 5.4262154090 6.8012573290 8.4061112240
O 3.6476018990 6.6339146230 9.9932779010
O 3.6502799730 6.6994423000 14.2561636750
O 5.4305175000 6.8226207740 15.8469321580
O 3.6574828580 8.8339643680 16.2531736710
O 5.4423518720 4.6802496790 13.8518266670
O 5.4443003990 4.6197162120 10.4218373520
O 5.4224134710 6.7052932730 12.1152975650
O 3.6349121600 6.7928237200 6.2685939940
O 3.6323219590 8.8076118800 8.0249891760
V 3.6725681940 11.6177469650 7.9980855880
V 5.4421346070 10.7007269490 10.4238564030
V 5.4367614980 10.7055230900 13.8361374080
V 3.6606758160 11.5966116120 16.2732211670
O 5.4387445520 11.1777343000 8.4075282070
O 3.6696994000 11.1460552160 10.0030796870
O 3.6615427650 11.1400865400 14.2564440470
O 5.4355814640 11.1911155430 15.8527603150
O 3.6483301410 13.1991060160 16.3231177280
O 5.4318515380 9.1182250050 13.7758739900
O 5.4357517090 9.1151138510 10.4837525990
O 5.4467472290 11.2280736200 12.1311167060
O 3.6664750820 11.1177554910 6.2793107030
O 3.6996202620 13.2179671430 7.9472484950
H 0.9885764440 24.3490251570 19.9416685600
H 1.9895077870 23.2389362370 20.9067686600
H 0.2349334390 23.0665448040 20.9485918730
H 5.0333162940 18.9114885040 20.0087357490
H 3.2909384530 19.0593324170 19.7656312670
H 4.2720413420 20.5186949920 20.0998716420
