&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 3.1219017250 15.0977751470 6.0949915430 1 0 1
C 4.2971268800 23.5883715060 8.8236806530
C 3.9233908060 24.6069353470 9.8982049630
C 2.0386103930 23.9896003940 8.7479856820
O 2.5452266790 24.9423889630 9.5657373460
H 3.9338133210 24.1931652180 10.9167862690
H 4.5185376120 25.5284906940 9.8654372380
H 4.8630710010 22.7300299190 9.2155123170
O 0.8791433050 23.9247359290 8.4040807750
O 3.0026540150 23.1141504730 8.3541807690
H 4.8283244870 24.0318215520 7.9658796290
C 4.6827119540 26.4723482070 4.0907922870
C 5.1365165730 25.5794655690 5.2477164140
C 2.8860955250 25.3133897590 4.9094261890
O 3.9730269110 24.7444160380 5.4972880730
H 5.9877393070 24.9338008930 4.9854626950
H 5.3443954690 26.1446053510 6.1723150470
H 5.0191901370 26.0975857080 3.1124624160
O 1.7511948080 24.9158670920 5.0599207820
O 3.2320738800 26.3747628630 4.1455383690
H 4.9578390680 27.5293560690 4.2132110810
C 1.0792014040 27.2412844710 7.2627839710
C 0.6716475580 27.5605106560 8.7032024430
C 2.9522453840 27.7071867710 8.5031322240
O 1.9031740170 28.0834814480 9.2782146630
H -0.1166617830 28.3235424320 8.7891885720
H 0.3835098730 26.6615958870 9.2722948730
H 0.8085951770 28.0354231800 6.5465967950
O 4.1154518890 27.8363349880 8.8152086120
O 2.5286584750 27.1710377030 7.3268490210
H 0.7124893520 26.2688559750 6.9084192690
C 2.3380754850 27.2420857320 0.8413500180
C 2.7656514490 28.7111527950 0.8067747190
C 4.6275264770 27.3876043610 0.6901556230
O 4.2080163520 28.6499352580 0.9797054750
H 2.5555546660 29.1881737890 -0.1637525750
H 2.3459079920 29.3121457890 1.6256361000
H 1.5809588050 26.9813325900 0.0884537800
O 5.7871594730 27.0457696950 0.6150871120
O 3.5752322250 26.5466500660 0.5229147590
H 2.0023090180 26.9002903230 1.8334529090
O 1.2851026560 14.9506786140 14.9148333360
C 0.9947172590 14.8697042840 13.5934738980
O 0.2342677870 14.0405086640 13.1267674070
C 3.1006579960 19.2462196400 13.7728324020
C 2.5824910340 18.2393015820 12.8821787330
C 2.5332123900 18.2786357630 11.4757573100
C 2.0729954510 17.1800593850 10.7699097520
C 1.6487938520 16.0016253480 11.3983230880
C 1.6249163140 15.9709549270 12.8113664190
C 2.0882273560 17.0800841170 13.5132030970
H 2.8798444160 19.1675014130 10.9493178270
H 2.0567882740 17.2169874800 9.6787409630
H 2.0624239580 17.0408049430 14.6042699430
H 0.6952299660 14.2815054170 15.3883406300
C 1.3346088070 14.8399124640 10.4968154620
O 1.6909193960 13.6887037350 10.6843351620
O 0.6976234560 15.2585209710 9.3874359380
H 0.4600298420 14.4579045690 8.8171563230
H 2.9863213190 18.9451886480 14.8176788130
C 3.7093808930 20.4607293910 13.6356304400
C 3.9751252400 21.2284982560 12.3923843500
C 4.1420788480 21.3082942220 14.7391712940
C 4.5783535220 22.5915156700 14.1404769320
O 4.4854758890 22.4759908970 12.7407623430
O 5.0049458920 23.5981193050 14.6444864380
O 3.8179117890 20.9558694930 11.2220789400
C 4.2064100630 21.1831005280 16.0980217090
C 4.0323444170 20.0504379020 16.9969738990
C 4.3797060520 18.7224823950 16.6728123660
C 4.2669994200 17.7031979470 17.6133002300
C 3.5967904560 20.3151719670 18.3096468460
C 3.4486114240 19.2880516240 19.2385281800
C 3.7812856260 17.9746234130 18.8980937980
H 4.4378797390 22.1291923500 16.6081181810
H 3.3472352090 21.3415402630 18.5976554170
H 3.0957481400 19.5317819960 20.2446749880
H 3.7003915190 17.1763153050 19.6437419940
H 4.6214252470 16.7005978270 17.3386124880
H 4.8049180960 18.4950245130 15.6937585080
O 4.9538930430 15.3317146550 14.6718220860
C 4.7027606450 15.1440136430 13.3447134780
O 4.0025320750 14.2353290040 12.9412262410
C 6.6875697910 19.6372832530 12.9721329400
C 6.1858153380 18.4913978360 12.2420683040
C 6.0910742330 18.3594164660 10.8416423870
C 5.6497577000 17.1732601190 10.2840728200
C 5.2624830530 16.0805430940 11.0688391930
C 5.2881180910 16.2047001590 12.4723966250
C 5.7623066030 17.3942732100 13.0238709720
H 6.3860229200 19.1924222600 10.2045646810
H 5.6184875060 17.0752623750 9.1980447270
H 5.7919284470 17.4752959810 14.1135573870
H 4.4940746480 14.5778174000 15.1349142160
C 4.8734585620 14.8421897700 10.3212516920
O 5.3420073400 13.7283782950 10.4820382000
O 4.0035996470 15.1651150640 9.3474801190
H 3.7803960690 14.3385044230 8.8048541950
H 6.5712558420 19.4993049920 14.0503670800
C 7.2864707310 20.8263149170 12.6495343660
C 7.5361688670 21.3856511910 11.2872696040
C 7.7639576250 21.8376222160 13.5878816880
C 8.2120362790 22.9960363620 12.7693612620
O 8.0584559830 22.6628440200 11.4110235650
O 8.6848685070 24.0545435950 13.0929921930
O 7.3638483440 20.9154633710 10.1840796810
C 7.8805642870 22.0026466840 14.9449837050
C 7.6752545780 21.1775407070 16.1192195640
C 7.6993209320 19.7661808610 16.1592383870
C 7.5156012420 19.0806916200 17.3538913710
C 7.5040103640 21.8656137010 17.3468375550
C 7.2883199520 21.1770144520 18.5355220810
C 7.2870727760 19.7800064250 18.5406725100
H 8.1961250490 23.0255921250 15.2010680480
H 7.5693289570 22.9580127770 17.3601736940
H 7.1746596670 21.7365413100 19.4671672670
H 7.1277468900 19.2390603200 19.4785083580
H 7.5568768200 17.9861285150 17.3589268310
H 7.9132708040 19.1964328890 15.2548655530
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 -0.1645964490 4.3904780540 16.3303094450
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 -0.1567656420 4.3915272190 8.0157452530
V -0.1564682370 7.3151228270 8.0157548010
V 1.6229650150 6.2829345380 10.4124142460
V 1.6228848900 6.2739547970 13.8555798270
V -0.1507706830 7.2845862490 16.2658948280
O 1.6222140620 6.8756482770 8.4229435380
O -0.1543210650 6.7335152850 10.0035938580
O -0.1519606410 6.7121787260 14.2741335260
O 1.6212641460 6.8227981850 15.8620474410
O -0.1331864180 8.8762001670 16.2472113930
O 1.6224103270 4.6863497120 13.8215053240
O 1.6235523420 4.6955704850 10.4445621060
O 1.6221989270 6.7749595950 12.1323704330
O -0.1577909710 6.8393959590 6.2862468550
O -0.1597715930 8.9047992570 8.0084113910
V -0.1772200400 11.7437641190 7.9222498380
V 1.6041665360 10.9262693740 10.3868360810
V 1.5979431430 10.7398848790 13.8205563260
V -0.1864442350 11.6720700980 16.2331156160
O 1.6091006830 11.3294269480 8.3077388910
O -0.1757822120 11.3204438950 9.9282278930
O -0.1841187980 11.1395800460 14.2502410730
O 1.6118292700 11.3377593970 15.8239525510
O -0.2196013860 13.2840136940 16.3198812150
O 1.6322612830 9.1545025940 13.7548929960
O 1.6303566550 9.3413179210 10.3976904390
O 1.5893571540 11.3155107140 12.1432414890
O -0.1837697390 11.1699744760 6.2258795120
O -0.1324291000 13.3492222480 7.7600255110
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 3.4546472670 4.3890880180 16.3520727240
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 3.4214897350 2.2587580320 6.3223193520
O 3.4477336050 4.3907450680 7.9941456370
V 3.3971903440 7.3213113050 8.0151005220
V 5.1756579260 6.2818268500 10.4112594190
V 5.1775153200 6.2807702870 13.8584617450
V 3.3943231270 7.2812242520 16.2637271660
O 5.1736155920 6.8812530040 8.4259508870
O 3.3983487390 6.7296901320 10.0035648200
O 3.3977141840 6.7007069770 14.2764021530
O 5.1768764690 6.8604500030 15.8550749560
O 3.3716004460 8.8708028930 16.2374093150
O 5.1825847000 4.6934349970 13.8381715630
O 5.1799320190 4.6947184650 10.4373902850
O 5.1773115350 6.7700429800 12.1320577810
O 3.4009947630 6.8462887130 6.2881669920
O 3.3936806770 8.9122204690 8.0042897680
V 3.3563509080 11.7530307660 7.8887965920
V 5.1441966950 10.9454791360 10.3768837750
V 5.1453391340 10.7369692910 13.8056888670
V 3.3910861070 11.7337335020 16.2100132650
O 5.1284812630 11.3953904200 8.3063506460
O 3.3696623190 11.3832458250 9.9293103750
O 3.3741846970 11.2173363880 14.2344736700
O 5.1388346600 11.2576569140 15.8236338410
O 3.4528674230 13.3761979100 16.3689983860
O 5.1111578360 9.1528902990 13.7202818580
O 5.1169501210 9.3604388900 10.3869144980
O 5.1549369610 11.3421204920 12.1320109020
O 3.3748015970 11.1980143310 6.2001139990
O 3.2999150010 13.3949233280 7.6140884200
