&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 2.9601088260 17.0977751470 3.8205677950 1 0 1
C 4.2858985350 23.6494707580 8.8645309070
C 3.9684250460 24.7094174350 9.9165303690
C 2.0252021490 24.0574262580 8.8884791880
O 2.5716614280 25.0297006990 9.6530201860
H 4.0405964000 24.3370596460 10.9476843180
H 4.5550924390 25.6313439810 9.8146617790
H 4.8584110780 22.8021540130 9.2689247820
O 0.8491182050 23.9833599580 8.6060866020
O 2.9683298360 23.1705087770 8.4686471580
H 4.7824046780 24.0548480210 7.9685186210
C 4.5156111540 26.7497849340 4.3552203220
C 5.0051442160 25.8587795950 5.4976134950
C 2.7732834680 25.4900850260 5.1401476590
O 3.8888513060 24.9497081350 5.7038423130
H 5.8975285870 25.2702581950 5.2357023900
H 5.1585329070 26.4158399170 6.4378804100
H 4.8744239500 26.4053961530 3.3736330180
O 1.6571057860 25.0424431600 5.2898648540
O 3.0705652540 26.5822236060 4.4005825900
H 4.7400514630 27.8162543140 4.4960625280
C 0.9738832750 27.4154256040 7.4799229260
C 0.5983507090 27.6807318320 8.9400375240
C 2.8734660930 27.8387698990 8.6947254250
O 1.8430878510 28.1817564430 9.5068917830
H -0.1857264440 28.4414267210 9.0705626400
H 0.3211180980 26.7628294470 9.4838644380
H 0.6835531460 28.2341409090 6.8001319530
O 4.0440536110 27.9565891880 8.9840353000
O 2.4240218810 27.3480885840 7.5079282140
H 0.6015953330 26.4550199780 7.0988114560
C 2.4256134610 27.2561328760 0.9718871560
C 2.8865664450 28.7144190750 1.0112574020
C 4.7144368270 27.3589058360 0.7786769090
O 4.3298513230 28.6094263420 1.1560506170
H 2.6730876040 29.2500878110 0.0724955820
H 2.4947853970 29.2786903340 1.8692199380
H 1.6449229150 27.0578041890 0.2238646120
O 5.8637471890 26.9981010190 0.6555265560
O 3.6383932590 26.5537842760 0.5827112650
H 2.1044635290 26.8660904460 1.9509454550
O 1.3700729990 15.4576179480 15.0722626450
C 0.9468438040 15.3933788530 13.7586219260
O 0.1496660360 14.5742246860 13.3699444810
C 3.0065439930 19.7798712820 13.8182237640
C 2.5307614050 18.7559513730 12.9313026480
C 2.6440536390 18.6778217910 11.5294204610
C 2.2045688590 17.5417948930 10.8653932030
C 1.6923097630 16.4166110370 11.5285749400
C 1.5492336960 16.4834959280 12.9328234270
C 1.9284503290 17.6580006160 13.5792343130
H 3.0901007290 19.5086387720 10.9794045880
H 2.3013323300 17.4825134720 9.7797545180
H 1.6584740030 17.7900772090 14.6352561040
H 0.8844666070 14.6937941990 15.5804683730
C 1.4100167740 15.1851247520 10.6997211190
O 1.7377906970 14.0616804560 11.0238649010
O 0.8243645490 15.5195469010 9.5373782390
H 0.6214126720 14.6800470960 9.0076422110
H 2.7332144460 19.5690793300 14.8568183360
C 3.7668156420 20.9062329000 13.7109656370
C 4.1926664960 21.6313183920 12.4950529540
C 4.1854785520 21.7082105660 14.8468323540
C 4.7184124620 22.9747755470 14.2883991080
O 4.7454023090 22.8515937810 12.8834298410
O 5.1430714970 23.9613628290 14.8288445740
O 4.1125415930 21.3453425470 11.3201767230
C 4.2067564650 21.5010553260 16.1982762610
C 3.9921955540 20.2957003280 16.9967515370
C 4.3380802800 18.9947937340 16.5627857140
C 4.2115795840 17.8893303240 17.4036370850
C 3.5416698450 20.4348727330 18.3213052270
C 3.3842294700 19.3242579360 19.1524412100
C 3.7118234070 18.0441202710 18.7062434400
H 4.4503960130 22.3984184780 16.7851023260
H 3.2933400060 21.4300665880 18.7048575410
H 3.0172821690 19.4799230110 20.1711022180
H 3.6259810050 17.1771154130 19.3697437010
H 4.6020972140 16.9105765980 17.0876596790
H 4.7812509230 18.8721614690 15.5722215360
O 4.4905288500 15.6080814980 14.7684602470
C 4.5220495860 15.3361764490 13.3937875380
O 4.0472149920 14.3158375540 12.9606424680
C 6.5759147540 19.8275222620 13.2168342920
C 6.0750621650 18.7074933510 12.4456354390
C 6.0785913290 18.5881685950 11.0398541630
C 5.6685637800 17.4131181610 10.4357911880
C 5.2121574020 16.3140073680 11.1722350660
C 5.1243218620 16.4303705810 12.5772005500
C 5.5700063670 17.6101962670 13.1762345740
H 6.4329562070 19.4239160980 10.4384775320
H 5.7123748090 17.3259183370 9.3483244340
H 5.5515099090 17.6659544750 14.2672756590
H 4.2445736370 14.7206954800 15.2252338750
C 4.8926690440 15.0840580560 10.3653606460
O 5.4286399500 14.0022596910 10.5082458090
O 4.0280475540 15.4031907020 9.3905482560
H 3.8429617130 14.5754864910 8.8151281400
H 6.3827593080 19.6975684440 14.2853805460
C 7.2681836470 20.9791609130 12.9418153340
C 7.6492149180 21.5157203100 11.6007955630
C 7.7531373480 21.9587456530 13.9100043800
C 8.3410460030 23.0752692030 13.1249608080
O 8.2589042860 22.7509381380 11.7614043300
O 8.8874448900 24.0868863130 13.4849663110
O 7.5280762360 21.0550411240 10.4872732030
C 7.8298247590 22.1174308450 15.2716783080
C 7.5887435090 21.2861456830 16.4332143710
C 7.5795019890 19.8752141330 16.4413744980
C 7.4092891280 19.1618295110 17.6205092600
C 7.4456480110 21.9493234330 17.6766335230
C 7.2352254510 21.2352808590 18.8520325270
C 7.2147959120 19.8388270410 18.8270037950
H 8.1776681320 23.1262901250 15.5413914350
H 7.5296992030 23.0400909210 17.7161930430
H 7.1445597790 21.7760842610 19.7969352290
H 7.0695733810 19.2762780450 19.7541275910
H 7.4246192320 18.0662569230 17.6037630630
H 7.7382861630 19.3322123860 15.5090465630
V -0.1347338380 2.8041153020 8.0485816700 0 0 0
V 1.6489281930 1.7488056390 10.4342361970 0 0 0
V 1.6485949370 1.7572442020 13.9256108910 0 0 0
V -0.1368738460 2.8024123310 16.3107968340 0 0 0
O 1.6480358800 2.3565560370 8.4252082410 0 0 0
O -0.1309952860 2.1847882400 10.0022445330 0 0 0
O -0.1316442240 2.1924715660 14.3547734470 0 0 0
O 1.6471932480 2.3585536440 15.9356957690 0 0 0
O -0.1552103840 4.3896536820 16.3289143710
O 1.6562360910 0.1797061710 13.9801745150 0 0 0
O 1.6554364480 0.1709970090 10.3859944420 0 0 0
O 1.6449092500 2.1728044130 12.1788016490 0 0 0
O -0.1269067630 2.2864961320 6.3219379940 0 0 0
O -0.1480550620 4.3907130150 8.0175166160
V -0.0733937150 7.3583795770 8.0032727460
V 1.7004109370 6.3433202780 10.4131818790
V 1.7043094970 6.3239414920 13.8623514970
V -0.0683294420 7.3321382780 16.2703895290
O 1.7045798650 6.9300819910 8.4177508730
O -0.0754662110 6.7842217910 9.9982986890
O -0.0707842040 6.7593894100 14.2783256950
O 1.7073141890 6.8918756680 15.8603103150
O -0.0636782970 8.9214694530 16.2833539810
O 1.6995890240 4.7361078380 13.8343902210
O 1.6944044320 4.7558177940 10.4386763430
O 1.7024864680 6.8240014170 12.1397245660
O -0.0707843330 6.8533088060 6.2847915150
O -0.0780447650 8.9486375460 7.9626427890
V 0.0071926250 11.8495087860 7.9706576320
V 1.7680255020 10.8581355870 10.3862601200
V 1.7798719720 10.8167242080 13.8332234070
V 0.0254591500 11.9100324040 16.2160569650
O 1.7669499850 11.3430975950 8.3409093580
O 0.0011591830 11.3247631620 9.9646987820
O 0.0136749840 11.3009163540 14.2400176490
O 1.7898011840 11.4733306010 15.8192084000
O 0.0654400310 13.5350421360 16.2368355860
O 1.7659904680 9.2306622190 13.8199767750
O 1.7668533160 9.2728868430 10.4178245600
O 1.7810834200 11.3291556830 12.1250160910
O -0.0037476810 11.4352382650 6.2151358000
O 0.0784138700 13.4573529070 7.9797965950
V 3.4318683130 2.8041467900 8.0434700090 0 0 0
V 5.1981831010 1.7484550010 10.4418713920 0 0 0
V 5.1984212790 1.7536000950 13.9141288260 0 0 0
V 3.4322659130 2.8012794940 16.3164422570 0 0 0
O 5.2009671020 2.3069251160 8.4200937250 0 0 0
O 3.4255220720 2.2013596240 10.0046904580 0 0 0
O 3.4259258070 2.2063861860 14.3552746240 0 0 0
O 5.2005298130 2.2972382840 15.9409258050 0 0 0
O 3.4620432520 4.3879294750 16.3500768180
O 5.1906664420 0.1755011500 13.9239421670 0 0 0
O 5.1900812430 0.1703130950 10.4325560690 0 0 0
O 5.2007618300 2.2140510540 12.1769236010 0 0 0
O 3.4206581510 2.2581918800 6.3226470390
O 3.4561526610 4.3900369040 7.9969938310
V 3.4845523520 7.3615530390 8.0031352420
V 5.2534154950 6.3369623840 10.4136989340
V 5.2579140420 6.3241495360 13.8597540680
V 3.4863795930 7.3337864570 16.2686875940
O 5.2561362000 6.9181707750 8.4187584560
O 3.4798880080 6.7826146030 9.9979425680
O 3.4829151110 6.7598228700 14.2776969370
O 5.2600832100 6.8936680690 15.8571755420
O 3.4955193780 8.9225971730 16.2781234180
O 5.2533471770 4.7369010160 13.8294292360
O 5.2480333350 4.7497621640 10.4446143550
O 5.2558286430 6.8272021540 12.1375523800
O 3.4818869400 6.8598596290 6.2854469040
O 3.5024021010 8.9533565600 7.9643105490
V 3.5323483520 11.8096666520 7.9396837270
V 5.3172431170 10.9157411470 10.3850133110
V 5.3417184180 10.8451042120 13.8186007020
V 3.5799620620 11.9073709420 16.1914166090
O 5.3203597180 11.4458813750 8.3572176060
O 3.5332059710 11.3395732890 9.9583950140
O 3.5602423880 11.2863079930 14.2439775760
O 5.3512347650 11.4784580400 15.8062513280
O 3.6075553180 13.5352470220 16.1790331690
O 5.3357367420 9.2602376770 13.7678507800
O 5.3035546450 9.3314672270 10.4301345460
O 5.3317474640 11.4022374470 12.1208682020
O 3.5702614480 11.4062621350 6.1880900380
O 3.4618636000 13.4211636740 7.8866003050
