&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 1.9812235630 10.2217012730 6.7139774030 1 0 1
C 4.1973968570 23.8255324750 8.7024531070
C 4.4986429570 25.2810134820 9.0656012060
C 2.2423535450 25.0135418970 8.7364112440
O 3.2249151880 25.9408081370 8.8076636360
H 4.7500762770 25.4258070930 10.1277741930
H 5.2704820630 25.7509396300 8.4394459040
H 4.6075083230 23.0995796780 9.4177503280
O 1.0601022060 25.2725142230 8.6633183000
O 2.7515944340 23.7521348560 8.7562446520
H 4.5160574260 23.5711619050 7.6763902590
C 4.9613799950 27.0604668090 3.6946334470
C 5.5355311670 26.2501539260 4.8525340210
C 3.2633216250 25.9961699430 4.7859299140
O 4.4153765560 25.3889808560 5.2122124500
H 6.4019500430 25.6257668970 4.5797482620
H 5.7830018620 26.8692515840 5.7319448780
H 5.1339637400 26.5843389060 2.7158625760
O 2.1552255120 25.6310049180 5.1142594530
O 3.5288829230 27.0352253570 3.9707069380
H 5.2889474570 28.1083938020 3.6723992260
C 1.7746912920 28.5292808890 6.8431200310
C 1.3718559690 28.7312201410 8.3076627400
C 3.6621657220 28.8141422160 8.1219000860
O 2.6228751830 29.1273709260 8.9390039720
H 0.6264943620 29.5267631690 8.4584575090
H 1.0225331800 27.7992101910 8.7811308710
H 1.5214873410 29.3883022580 6.1989398590
O 4.8280748740 28.8883334170 8.4338347930
O 3.2198528210 28.4150141960 6.8948746140
H 1.3757298610 27.6013913550 6.4095039950
C 2.5443035640 27.7463166080 0.3679102620
C 2.8958832120 29.1877019050 0.7388234010
C 4.8268436910 28.0197751170 0.3489184020
O 4.3302970130 29.1378691930 0.9566865820
H 2.6951191410 29.8947101450 -0.0828656000
H 2.4177931800 29.5351540130 1.6653503190
H 1.8135055770 27.6718887050 -0.4502681790
O 6.0030743380 27.7644066590 0.2394341870
O 3.8207812140 27.2165996610 -0.0860623510
H 2.2082430290 27.1361869890 1.2223143330
O 3.3675310250 15.2671827420 14.5950040130
C 2.5862791230 14.9408487120 13.5413751910
O 2.0999476080 13.8361596620 13.3822891700
C 2.3756120250 19.8010259480 13.5070631810
C 2.2813458660 18.6262353180 12.6692255960
C 1.8639861370 18.5969791290 11.3272678180
C 1.6875188820 17.3805341280 10.6936766160
C 1.9234777150 16.1406851860 11.3210144990
C 2.3613374680 16.1510675270 12.6674995340
C 2.5109466890 17.3883914760 13.2991036150
H 1.6482380840 19.5193789080 10.7919537610
H 1.3446521130 17.3746515440 9.6583863550
H 2.8066610520 17.3896485790 14.3499632060
H 3.4934496850 14.4498195270 15.1627549390
C 1.7049954060 14.9176106970 10.4669244430
O 2.2119586220 13.8183400000 10.6219705070
O 0.8872285760 15.2264434280 9.4432213940
H 0.7183287480 14.4092869020 8.8872233420
H 2.4148696020 19.5379122490 14.5661911980
C 2.4240779940 21.1507602530 13.2539236690
C 2.8353947730 21.7493821680 11.9550584240
C 2.2422933540 22.2542102880 14.1830601800
C 2.5641201350 23.4927769400 13.4131806130
O 2.9158757360 23.1331372730 12.1034197290
O 2.5763657270 24.6467584510 13.7577334550
O 3.1666143170 21.2332937290 10.9118724400
C 1.8396177440 22.4864438790 15.4780078860
C 1.4310970410 21.7381550260 16.6506266200
C 1.4307264430 20.3342693600 16.8321280350
C 1.0440561980 19.7575044410 18.0425342170
C 1.0165140790 22.5253894310 17.7565679210
C 0.6205629810 21.9480988650 18.9600949460
C 0.6329475410 20.5584505210 19.1106071940
H 1.8198983200 23.5675626560 15.6799278540
H 1.0438287760 23.6164700280 17.6655144600
H 0.3381071060 22.5909247190 19.7985463530
H 0.3364236740 20.1166380390 20.0658642320
H 3.9813705330 18.0011248310 17.5152635720
H 1.7990243900 19.6758665740 16.0500785010
O 6.9946763930 15.1803804400 14.6817371780
C 6.1998068220 14.8860404050 13.6320579270
O 5.6562073250 13.8036804700 13.4865466300
C 6.2332536850 19.8185596030 13.6876189800
C 5.8479918500 18.5720072250 12.9088646650
C 5.2019566530 18.5771473100 11.6759752450
C 5.0557345900 17.3894061450 10.9667209950
C 5.4247499720 16.1371919470 11.4814303170
C 5.9871701130 16.1084327910 12.7783244130
C 6.2566034930 17.3322133990 13.4075216860
H 4.8131422740 19.4976588520 11.2385375110
H 4.6159410340 17.4272825170 9.9699598760
H 6.7935804920 17.2918222390 14.3559762340
H 7.0656681910 14.3671527710 15.2670593500
C 5.2516699860 14.9480929640 10.5739434820
O 5.7438044370 13.8410756600 10.7239717070
O 4.5066499850 15.2829728380 9.4992447660
H 4.3786252500 14.4704041140 8.9286125750
C 6.1101914540 21.1410066890 12.9882777770
C 6.4781571730 21.5019301660 11.6117443120
C 5.8356316910 22.3093146460 13.6519063930
C 6.0178656630 23.4470224410 12.7117276860
O 6.3907993810 22.9114917330 11.4784521780
O 5.9074240160 24.6287039840 12.9042886070
O 6.8339891490 20.8390092880 10.6624451840
C 5.4576781360 22.4180783340 15.0024417910
C 5.2661258250 21.2600090640 15.7249622710
C 5.7294138270 19.9148219700 15.2055230700
C 4.9853153700 18.7658035820 15.8031473950
C 4.7417203390 21.2939124110 17.0470592480
C 4.3777068800 20.1478141450 17.7032510970
C 4.4216793950 18.8795461780 17.0335757200
H 5.2513550590 23.3966772640 15.4452859020
H 4.5663997130 22.2734813110 17.5036492560
H 3.9713030020 20.2073665760 18.7178780840
H 1.0746764170 18.6681596200 18.1489897800
H 5.0115787420 17.7941214930 15.3069363980
H 6.6843808590 19.8602738150 15.8050778410
H 7.3330218040 19.6876276040 13.7891501170
V 0.1478604550 2.8489446300 7.9072806670 0 0 0
V 1.9328822660 1.8147476070 10.3021625340 0 0 0
V 1.9284013380 1.7986822410 13.7890320590 0 0 0
V 0.1479095130 2.8364451790 16.1817688550 0 0 0
O 1.9323912440 2.4090081970 8.2879241970 0 0 0
O 0.1528741590 2.2498004850 9.8681793590 0 0 0
O 0.1503619640 2.2398716800 14.2214597210 0 0 0
O 1.9290874600 2.3789726930 15.8046918050 0 0 0
O 0.1256785450 4.4255819620 16.2016231970
O 1.9265320290 0.2208476160 13.8235271040 0 0 0
O 1.9359417170 0.2370362820 10.2570187000 0 0 0
O 1.9306221850 2.2344998080 12.0478098000 0 0 0
O 0.1583314990 2.3084616780 6.1909219820 0 0 0
O 0.1085459600 4.4399195300 7.8793856340
V 0.1893449750 7.1451824360 7.8972333660
V 1.9333574680 6.2127110160 10.3332927620
V 1.9341722380 6.2416544780 13.7601775140
V 0.1747963340 7.1903602310 16.1767626710
O 1.9349808440 6.6115577540 8.2921228970
O 0.1686648180 6.6719201330 9.9062022530
O 0.1654328180 6.6938756210 14.1755713260
O 1.9358750210 6.7116222080 15.7836226280
O 0.2680640300 8.7854914910 16.2745419620
O 1.9335052480 4.6541877880 13.7158586720
O 1.9361884320 4.6258914510 10.4015119470
O 1.9307224470 6.7435032690 12.0411532980
O 0.1369616490 6.6770642250 6.1811462130
O 0.3993579610 8.7425742840 7.8100367800
V 0.1778274090 11.6660692670 7.9498148430
V 1.9799775560 10.7694507210 10.3609123520
V 1.9841182730 10.7215305650 13.7977743650
V 0.2005569320 11.5655159490 16.2350468730
O 1.9799247710 11.2408330710 8.3378751990
O 0.1911656670 11.1968128940 9.9225588330
O 0.1965956630 11.1413644360 14.2345110810
O 1.9881641730 11.1945298710 15.7990658080
O 0.1653952650 13.1577380670 16.3603238790
O 1.9839983440 9.1347314780 13.7444271080
O 1.9760478560 9.1825224530 10.3726799360
O 1.9683514260 11.2265837360 12.0823379120
O 0.3514622360 11.0399906470 6.2548777890
O 0.1428312890 13.2555877120 7.7992796240
V 3.7173397700 2.8484607960 7.9071828670 0 0 0
V 5.4850710800 1.8034788090 10.3072668760 0 0 0
V 5.4821334000 1.7940352740 13.7824747000 0 0 0
V 3.7110771760 2.8340846360 16.1820239670 0 0 0
O 5.4856391550 2.3502796460 8.2818862940 0 0 0
O 3.7117882390 2.2532204320 9.8680605940 0 0 0
O 3.7075728220 2.2374754440 14.2223998020 0 0 0
O 5.4829206360 2.3416011470 15.8092138700 0 0 0
O 3.7340674320 4.4232556390 16.1995848970
O 5.4819042610 0.2157124530 13.7931109380 0 0 0
O 5.4824709070 0.2253712810 10.2883786120 0 0 0
O 5.4845210070 2.2551396630 12.0462845090 0 0 0
O 3.7038467110 2.3054748070 6.1911876500
O 3.7575802930 4.4392497480 7.8799963830
V 3.6826334650 7.1359673460 7.8901206200
V 5.4840718110 6.2791589680 10.3231351460
V 5.4870265600 6.2754100740 13.7641247500
V 3.7022158300 7.1811441370 16.1788541020
O 5.4875939420 6.8916687030 8.3217617080
O 3.6974936700 6.6807919940 9.9055315500
O 3.7052383020 6.6976442370 14.1765161520
O 5.4912334070 6.8387537630 15.7584507570
O 3.6181597650 8.7746523990 16.2979040860
O 5.4817424390 4.6880817700 13.7352455960
O 5.4781872000 4.6911523930 10.3483863720
O 5.4858429890 6.7658297500 12.0399877130
O 3.7354647900 6.6525860610 6.1801460300
O 3.4804178720 8.7346821950 7.7774309000
V 3.7753582200 11.6924523830 7.9521410900
V 5.5313059700 10.7283601650 10.3556577680
V 5.5368812070 10.6924201710 13.8043061970
V 3.7690985100 11.6054949890 16.2195274550
O 5.5265001440 11.1807620950 8.2809880820
O 3.7681867830 11.1999885060 9.9299838410
O 3.7736293940 11.1486824220 14.2232072160
O 5.5334391600 11.1148027700 15.8822760860
O 3.8121440990 13.2013495570 16.2868613180
O 5.5298934020 9.1037885700 13.7725683630
O 5.5275833550 9.1393960580 10.3473031460
O 5.5373140300 11.1650640170 12.0803543600
O 3.6218379800 11.0978650940 6.2468769750
O 3.8203224730 13.2830805290 7.8280973900
