&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 4.6396811250 26.9633265940 12.1209598380 1 0 1
C 6.0696118230 28.8035072080 8.0769048530
C 5.5342504290 30.1267380980 8.6283497200
C 3.7786852120 28.8037520560 7.9863794540
O 4.1051355100 29.8759026660 8.7473427450
H 5.9131404740 30.3784552370 9.6275029890
H 5.6706205410 30.9658838610 7.9295692040
H 6.4441022390 28.1234611310 8.8614640240
O 2.6435237940 28.4328025560 7.7766834730
O 4.8867995160 28.1933337420 7.4868136900
H 6.8324419180 28.9257207430 7.2926094290
C 5.7264370670 26.9612950070 3.3166437910
C 5.0592838660 26.2464418430 4.4876987140
C 3.4299229730 26.9553067180 3.0513902830
O 3.6490599900 26.5833432220 4.3198876550
H 5.1576178310 25.1500864410 4.4348873220
H 5.3701319430 26.6153594180 5.4737221340
H 6.5480709360 26.3951527300 2.8541253560
O 2.3528605630 27.1928351600 2.5572708230
O 4.6212876550 27.0501228540 2.3567520400
H 6.0434785630 27.9876035800 3.5613196610
C 2.5426743010 30.1578337170 4.6374626600
C 2.9226574040 31.3317484480 5.5405608590
C 4.8259685610 30.3092500490 4.7805194350
O 4.3490989560 31.1332234570 5.7513108500
H 2.7803180360 32.3134002880 5.0600644660
H 2.4261607410 31.3136233710 6.5206513960
H 1.8278656390 30.4190134930 3.8439858300
O 5.9986344730 30.0467697830 4.6212148280
O 3.8184447650 29.8026032760 4.0266893510
H 2.1789077910 29.2797525450 5.1966434050
C 2.0083027500 27.7356472900 -0.6304643200
C 1.5356993410 29.0608205650 -0.0172281830
C 3.8278616740 29.0825281760 -0.1099927640
O 2.7535734850 29.8542738550 0.0880241900
H 0.8247456160 29.6119246260 -0.6498194120
H 1.1225432010 28.9428444720 0.9960982190
H 1.7927520550 27.6499545390 -1.7065665790
O 4.9857802580 29.4055715160 0.0158700030
O 3.4582390410 27.8041445710 -0.4826704940
H 1.6457135440 26.8569931000 -0.0818763830
O 2.5703364710 15.7627491900 15.2036523070
C 2.0072215150 15.4589661520 14.0196055990
O 1.4760540720 14.3940238530 13.7647249260
C 2.7501574640 20.2797657860 13.7423099420
C 2.3930394330 19.1071252840 12.9755905310
C 1.9981813720 19.0525630420 11.6233406900
C 1.7188486810 17.8425442860 11.0219208060
C 1.7628193680 16.6175170840 11.7154269310
C 2.0676764760 16.6504514000 13.0948468550
C 2.3868451550 17.8824600550 13.6769500350
H 1.8526036830 19.9614941760 11.0404789970
H 1.4384683400 17.8210140830 9.9672821560
H 2.6336417840 17.8888382040 14.7408274560
H 2.6587667710 14.9210729960 15.7496192950
C 1.5268387960 15.3824747860 10.8729175120
O 2.0278559330 14.2901019010 11.0530491250
O 0.7393157430 15.6970333550 9.8260027960
H 0.5299475640 14.8758159610 9.2882667250
H 2.8307817940 20.0679945160 14.8184367030
C 3.0126098980 21.6026009670 13.4680633010
C 3.1329093610 22.4509466980 12.2820051200
C 3.3119368550 23.8141555020 12.7742453110
C 3.2397132020 22.4746018640 14.6321669460
C 3.2960142170 21.9904109100 10.9891677150
C 3.4439777650 22.5735167630 9.6842146520
C 3.7293914550 21.6602046370 8.6318271960
C 3.9262765740 22.0934723940 7.3308846180
C 3.3167443880 23.9410760580 9.3441904280
C 3.5134687630 24.3679806120 8.0379849990
C 3.8228460000 23.4550032470 7.0284479120
O 3.3855667420 23.8108257600 14.1556229410
O 3.3185002350 22.2559804890 15.8164039600
O 3.4648911870 24.8889085960 12.1893923640
H 3.3843290560 20.9021260130 10.9502288520
H 3.7874969550 20.5915743410 8.8637803050
H 4.1408330320 21.3800774420 6.5305877000
H 3.9510479400 23.7848582320 5.9950062310
H 3.3963160000 25.4297170770 7.7938497440
H 3.0526908060 24.6564811440 10.1207753960
O 6.3083882630 16.2163759320 14.4275010520
C 5.4673756420 16.0609692400 13.3762548140
O 4.6907259110 15.1365607840 13.2659308490
C 6.4318976380 20.8374463490 12.7515652680
C 6.0554456130 19.6175643220 12.0747386760
C 5.7155522700 19.4641619740 10.7144720970
C 5.3097255510 18.2336217870 10.2216352890
C 5.2350774610 17.0855012260 11.0325892420
C 5.5844298470 17.2074664860 12.3980974730
C 5.9772015230 18.4560547820 12.8821360870
H 5.7470094500 20.3178661610 10.0368122340
H 5.0514714420 18.1315928430 9.1645428630
H 6.2363632270 18.5356387190 13.9423654910
H 6.2256810540 15.4097805350 15.0054201120
C 4.8796794940 15.7782800700 10.3600190720
O 5.3529697500 14.6984548720 10.6487907460
O 4.0199652720 15.9919828560 9.3428763770
H 3.8173456260 15.1078296500 8.9019246740
H 6.5401792500 20.6774653160 13.8342353010
C 6.6284864930 22.1700250610 12.4497850440
C 6.6561029080 23.0631230800 11.2813989390
C 6.4883371640 24.4125503690 11.8191694030
C 6.7651437560 23.0390212480 13.6304261790
C 6.9201035920 22.6833047380 9.9792533020
C 7.1042579070 23.3549968100 8.7166394370
C 7.4355984070 22.5211984930 7.6187041770
C 7.6577917470 23.0349679160 6.3488142190
C 7.0095973130 24.7475965540 8.4712578350
C 7.2606428040 25.2589828850 7.2047626300
C 7.5827450080 24.4133948920 6.1376243070
O 6.6216296630 24.3877991360 13.1973708930
O 6.9351091580 22.8149909830 14.8054885620
O 6.2113758260 25.5032725100 11.3055301990
H 7.0916464220 21.6052314130 9.8830383030
H 7.5258337820 21.4421263580 7.7896110060
H 7.9080658330 22.3725261840 5.5168344180
H 7.7909772990 24.8188576370 5.1425970360
H 7.2194698700 26.3406677440 7.0455425090
H 6.7338142810 25.4141492240 9.2881854650
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 -0.4290249140 4.6900291790 16.4103226470
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 -0.4177114800 4.6825404420 8.0736014690
V -0.3429053570 7.6247929610 8.1318519990
V 1.4283679570 6.5994954560 10.5370798260
V 1.4250148330 6.6033864010 13.9854208170
V -0.3468705220 7.6236611470 16.3952381680
O 1.4323286970 7.1824252830 8.5443566430
O -0.3455718180 7.0401634410 10.1224449960
O -0.3492066340 7.0433308850 14.4019918450
O 1.4296581550 7.1807393520 15.9827478900
O -0.3344159150 9.2117570180 16.4228967810
O 1.4223854480 5.0143906950 13.9554637940
O 1.4232292760 5.0106485760 10.5596740400
O 1.4264973950 7.0922352340 12.2607874850
O -0.3472183360 7.1383286580 6.4065672720
O -0.3372754380 9.2141967580 8.1118661460
V -0.2734876950 12.1558407140 8.1560303480
V 1.4850011680 11.1565483450 10.5768075370
V 1.4608942820 11.1554194830 14.0082464220
V -0.3291992230 12.1649652660 16.3899629060
O 1.4838574960 11.6881146860 8.5676257410
O -0.2845259800 11.6302368520 10.1694963420
O -0.3231302460 11.6007815690 14.4072725490
O 1.4549320140 11.7149085820 16.0099862460
O -0.3843789630 13.7590241160 16.3368014050
O 1.4467189680 9.5690682460 13.9697413840
O 1.4607030230 9.5705728500 10.6080925320
O 1.4830060980 11.6550079770 12.2946044730
O -0.3036898060 11.7296914290 6.4223273220
O -0.2240602910 13.7569270600 8.1700890030
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 3.1893769740 4.6849898250 16.4217460090
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 3.1452100370 2.5467055400 6.3742017070
O 3.1772651790 4.6851136090 8.0510207440
V 3.2106393090 7.6276156400 8.1393061990
V 4.9837303750 6.5975295280 10.5355174090
V 4.9775790310 6.6099211940 13.9844014610
V 3.2030139010 7.6372113870 16.3899907200
O 4.9849870080 7.1850395180 8.5460949860
O 3.2072920030 7.0376851920 10.1256822080
O 3.2013640060 7.0478878530 14.3975560810
O 4.9775696450 7.1999248480 15.9783130010
O 3.1967961990 9.2288395730 16.3936708990
O 4.9700442510 5.0212719170 13.9583901060
O 4.9793721500 5.0088789040 10.5580087220
O 4.9830701660 7.0915250810 12.2580616680
O 3.2084071620 7.1697922810 6.4039072170
O 3.2176864390 9.2161897420 8.1526084600
V 3.2694421320 12.1005476800 8.1594542670
V 5.0491826150 11.1666794750 10.5782946820
V 5.0124669550 11.1253369490 13.9990813810
V 3.2421313610 12.0496440920 16.4512471360
O 5.0538716250 11.7273844550 8.5747667300
O 3.2683229430 11.5797388030 10.1431448830
O 3.2452294760 11.5788264290 14.4342108560
O 5.0198245440 11.6465269550 16.0101426380
O 3.2746499680 13.6469496210 16.5610510420
O 5.0179811710 9.5404733560 13.9264147300
O 5.0654509370 9.5814070170 10.6218509130
O 5.0153940640 11.6910849820 12.2957830020
O 3.2555518530 11.5470934320 6.4528593950
O 3.2590445730 13.7012239420 8.0727322920
