&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 3.0664228200 25.1317664440 11.2646704390 1 0 1
C 4.6831324440 32.1553739340 8.0528314010
C 4.9951966610 33.6234056470 8.3193883280
C 2.7203868810 33.3292244420 8.2008086830
O 3.6942719830 34.2580277710 8.2475767310
H 5.4203405840 33.8041946050 9.3141221710
H 5.6449091850 34.0699168620 7.5530841110
H 5.1249780220 31.4889227180 8.7994274950
O 1.5351370420 33.5507169550 8.1876667350
O 3.2481220260 32.0634518370 8.1574813750
H 4.9852325180 31.8250803850 7.0488669990
C 3.7224661910 37.0628446940 4.6987121520
C 4.3007114800 35.8564830140 5.4267042450
C 2.0798976480 35.5188408290 5.0471319930
O 3.2522185450 34.8575806850 5.2532004280
H 5.2335000920 35.4703176330 4.9907843350
H 4.3990477790 36.0413866470 6.5092794620
H 3.9998888060 37.1043740370 3.6339408190
O 0.9880946540 34.9932128000 5.0967183390
O 2.2868345280 36.8294765600 4.7942849940
H 3.9429963050 38.0166126400 5.1993777650
C -0.2964127800 37.5912504160 7.8071112780
C 0.3339046720 36.2107683040 7.9850340480
C 1.9849545020 37.7768740960 7.6925589040
O 1.7626187440 36.4931401590 8.0159176030
H 0.0719010320 35.7366859030 8.9388210870
H 0.1566759960 35.5372177940 7.1369111580
H -0.7332100430 37.9768388720 8.7398941470
O 3.0887723860 38.2842899390 7.6308034390
O 0.8267335730 38.4348610090 7.4403813440
H -1.0485307640 37.6582626910 7.0056337330
C 3.4487187590 35.9916872580 -0.7930347160
C 3.7006782100 36.6965740760 0.5350952060
C 5.7017091020 36.0751060510 -0.3631307360
O 5.1094038820 36.4528936930 0.7871817740
H 3.5454809280 37.7833605890 0.4706995890
H 3.1146888210 36.2851778010 1.3648782350
H 2.8491010400 36.5802954590 -1.4963062380
O 6.8967751300 35.9483961960 -0.5252365140
O 4.7879606910 35.8378077440 -1.3386306770
H 3.0013800990 34.9937434130 -0.6796492300
O 1.7558141290 26.1516217700 14.3486410600
C 1.6566959760 25.8697294370 13.0526050610
O 1.5490017120 24.7218259720 12.6222206660
C 3.0514730930 30.3788559740 13.2615346630
C 2.5181467940 29.4619971360 12.2873198390
C 2.2912189500 29.5957935100 10.9078293850
C 1.7812319940 28.5062807420 10.2074762990
C 1.5579092460 27.2455697200 10.7922791850
C 1.7871040790 27.1014859580 12.1923483820
C 2.2088078160 28.2262270910 12.8816781350
H 2.5053542660 30.5341446410 10.3886316490
H 1.5720922980 28.6210355910 9.1414312900
H 2.3699372730 28.1209661530 13.9542879490
H 2.0352415440 25.3229326150 14.8648830160
C 1.2031814750 26.1263416440 9.8573764900
O 1.7057795070 25.0049223960 9.9363050540
O 0.3642630640 26.4726979450 8.8887731270
H 0.1672646490 25.6722508300 8.2840073750
H 2.8556347740 30.0017630800 14.2670505670
C 3.8318121070 31.4836227140 13.2934818320
C 4.2178520180 32.3880140310 12.1981307880
C 4.3416633120 32.0521033210 14.5261679800
C 4.9285009720 33.3617428880 14.1653222300
O 4.8713856100 33.4814714110 12.7447964630
O 5.4637785330 34.2063267620 14.8259547840
O 4.0200939970 32.2969531140 11.0073358810
C 4.3793070510 31.5739315950 15.8054932720
C 4.1187676500 30.2186185980 16.2968113850
C 4.5155653780 29.0772536960 15.5734433480
C 4.2810646750 27.7906667040 16.0401809500
C 3.5130277500 30.0077931880 17.5441396790
C 3.2833759570 28.7175079010 18.0188354510
C 3.6441503650 27.6010111040 17.2661538480
H 4.6805048650 32.3139845490 16.5594836680
H 3.1601805660 30.8562546180 18.1307057460
H 2.7996382680 28.5838175810 18.9885827030
H 3.4286484860 26.5874735140 17.6131027590
H 4.5942295810 26.9246079190 15.4523597850
H 5.0031478080 29.2131452290 14.6117043770
O 6.1421010150 25.8758860020 13.6406201460
C 5.2069907940 25.8894245980 12.7091617460
O 4.2904687950 25.0718919320 12.6565683090
C 6.6546504060 30.4033521680 12.8934679650
C 6.0891138720 29.4576882120 11.9615480630
C 5.7614199200 29.6049383280 10.6018067730
C 5.2481461020 28.5292987680 9.8931050520
C 5.0429942750 27.2665749880 10.4776867120
C 5.3742652480 27.1017311070 11.8425429410
C 5.8749083040 28.1957155970 12.5329289500
H 5.9425794290 30.5644207980 10.1219833110
H 5.0097385800 28.6532362720 8.8339991470
H 6.1608278120 28.0455502350 13.5731709590
H 6.0750902550 25.1409589690 14.3470646670
C 4.5989520840 26.1296950740 9.6272597890
O 4.6655896000 24.9490468560 9.9852856280
O 4.1047607890 26.4972100060 8.4510891220
H 3.7764085140 25.6603397440 7.9663999430
H 6.6281029050 30.0104766660 13.9102112400
C 7.2906764710 31.6005261440 12.8213620850
C 7.5486528360 32.4055910620 11.5985825230
C 7.9010486520 32.3075284290 13.9256827400
C 8.5257407940 33.5143297720 13.3371321070
O 8.3085498020 33.5063860140 11.9486148570
O 9.2065343810 34.3656027350 13.8518549910
O 7.2141588620 32.2070449810 10.4545194340
C 8.0318855800 32.1519454640 15.2849470210
C 7.7390194740 31.1096879650 16.2495798630
C 7.6653252100 29.7208619970 15.9993973890
C 7.3854873190 28.8188724700 17.0161285580
C 7.6066720210 31.5382298060 17.5922470140
C 7.3363314890 30.6314242300 18.6124729860
C 7.1908414360 29.2725427320 18.3237413250
H 8.4326347830 33.0593953930 15.7578850080
H 7.7330759170 32.5999273410 17.8279470770
H 7.2803440860 30.9994758910 19.6411161340
H 6.9625507940 28.5533444880 19.1164595170
H 7.3334244660 27.7487760170 16.7919254080
H 7.8881748420 29.3243538790 15.0076856590
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 -0.1608080590 4.3899747070 16.3285629320
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 -0.1568727550 4.3917847200 8.0302285670
V -0.1275349600 7.2067868950 8.0632498880
V 1.6466705560 6.1764358880 10.4700704680
V 1.6468301380 6.1745142710 13.8897643310
V -0.1274919230 7.2059153110 16.2959251780
O 1.6469467910 6.7572164550 8.5015725670
O -0.1279158090 6.6447465800 10.0853314810
O -0.1278602940 6.6422398640 14.2745138090
O 1.6468478960 6.7548772780 15.8582117370
O -0.1171130980 8.7837534930 16.2707816410
O 1.6443319180 4.5863651990 13.8333336680
O 1.6436658060 4.5885766420 10.5258758050
O 1.6477144610 6.7415634950 12.1804126250
O -0.1324400690 6.7649004730 6.3221583790
O -0.1177908020 8.7846266500 8.0872962430
V -0.5280538340 22.8632067590 7.3944155850
V 1.2332724240 21.7382385810 9.7338567080
V 1.2008444050 21.6992413220 13.2355678420
V -0.5797208960 22.7166508070 15.6533783590
O 1.2343094260 22.3653257420 7.7437032770
O -0.5350090730 22.2766927170 9.3653052660
O -0.5692019800 22.2098184930 13.6415979500
O 1.1983886930 22.2406821920 15.2809601460
O -0.6289144420 24.3325522320 15.6356231120
O 1.1500634030 20.1238652190 13.2584885290
O 1.2181251340 20.1636734120 9.6497586890
O 1.2674744190 22.1470476580 11.4875309160
O -0.5565898670 22.3024755220 5.6801807040
O -0.4903714040 24.4787729160 7.3497594270
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 3.4553956660 4.3901790490 16.3248813040
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 3.4377887680 2.3073712420 6.3108715620
O 3.4532824490 4.3920491490 8.0304818460
V 3.4221089530 7.2049145900 8.0634494640
V 5.2010942350 6.1824568990 10.4693929980
V 5.2008794430 6.1808440550 13.8901499920
V 3.4220215720 7.2032469790 16.2961787570
O 5.2008373620 6.7780452620 8.5078654280
O 3.4224873790 6.6402597170 10.0846625220
O 3.4223696830 6.6386673430 14.2750412800
O 5.2008723200 6.7770352240 15.8515752360
O 3.4116317100 8.7810908750 16.2709998100
O 5.2033721480 4.5929736630 13.8383514340
O 5.2041042980 4.5947032440 10.5199067970
O 5.1999810370 6.7464156490 12.1802043560
O 3.4268803050 6.7630672080 6.3225085300
O 3.4123484730 8.7827584920 8.0876555820
V 3.0195328260 22.8182059140 7.3586907090
V 4.7906665300 21.7926092410 9.7599844260
V 4.7709718390 21.6967414720 13.2320094230
V 2.9832654350 22.6793419990 15.6515674410
O 4.7973078030 22.3871508740 7.7604227890
O 3.0077529360 22.2546735150 9.3343601380
O 2.9880109390 22.1084232970 13.6877954320
O 4.7711431400 22.1996965260 15.2744105730
O 2.9796714790 24.2912423510 15.6929927480
O 4.8193919420 20.1225506170 13.1727565720
O 4.8018608700 20.2168752800 9.7397954700
O 4.7197579140 22.2610541540 11.5101732520
O 3.0076447570 22.1939149690 5.6714628040
O 3.0306288480 24.4272600080 7.2139194220
