&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 1.6745985360 12.0977751470 6.2113667920 1 0 1
C 4.5515275130 24.2434879960 8.8922133880
C 4.2444715850 25.3096670870 9.9413506750
C 2.3129224250 24.7491837120 8.8375526970
O 2.8743274620 25.6940375960 9.6292909430
H 4.2622871990 24.9278160500 10.9723135060
H 4.8760904440 26.2043528940 9.8661244740
H 5.0780360470 23.3691986080 9.3029897570
O 1.1472551660 24.7312770560 8.5100094580
O 3.2294803990 23.8223742360 8.4511667300
H 5.0928202600 24.6359549460 8.0162700420
C 5.0617989800 27.1668345940 4.1849585390
C 5.5116047050 26.2767116460 5.3441472380
C 3.2519008150 26.0534971160 5.0350807490
O 4.3357579160 25.4634263610 5.6091902950
H 6.3501865690 25.6160803040 5.0794534870
H 5.7388383800 26.8438460450 6.2628068050
H 5.3695885720 26.7670575700 3.2071372540
O 2.1118647830 25.6774815700 5.1999845770
O 3.6101626010 27.1083643280 4.2672186460
H 5.3675635580 28.2175468200 4.2863225450
C 1.4336756280 28.0324897540 7.4186219740
C 1.0216023790 28.3348193350 8.8622814260
C 3.3030789930 28.4883266740 8.6678896540
O 2.2520867300 28.8489465860 9.4472450760
H 0.2350888570 29.0991092740 8.9547260900
H 0.7290633120 27.4310098550 9.4210977450
H 1.1570797790 28.8312770880 6.7099711990
O 4.4652215010 28.6150941030 8.9867647980
O 2.8842535660 27.9726680750 7.4813738510
H 1.0740118150 27.0604470350 7.0556680590
C 2.9585775900 27.9441119730 0.9392197450
C 3.4060656020 29.4068291190 0.9006979100
C 5.2520345070 28.0600713940 0.7914114930
O 4.8466996180 29.3273736360 1.0809049170
H 3.2070909570 29.8823799530 -0.0726622990
H 2.9906695000 30.0166650460 1.7154267050
H 2.2015476970 27.6908907010 0.1837841270
O 6.4072324390 27.7058521580 0.7140227440
O 4.1887965110 27.2304805390 0.6289693490
H 2.6124284570 27.6112658740 1.9305022650
O 1.4144513650 15.7486451850 15.0522780680
C 1.2501692220 15.5555014240 13.7262371980
O 0.5966260340 14.6383603100 13.2569428070
C 3.3842885640 19.9208465310 13.8768942010
C 2.8608278210 18.9116145700 12.9919426130
C 2.8268354380 18.9355404920 11.5841581830
C 2.3658041070 17.8341270400 10.8848774420
C 1.9273266620 16.6617152300 11.5191034490
C 1.8849246750 16.6486881980 12.9319985380
C 2.3504263830 17.7622730510 13.6291584500
H 3.1845859340 19.8157926320 11.0507888840
H 2.3606613100 17.8627748860 9.7944559080
H 2.3162510420 17.7343710540 14.7204163030
H 0.8262910120 15.0842724400 15.5205908530
C 1.5967734390 15.5057748900 10.6100882460
O 1.9319149890 14.3441694530 10.7742434810
O 0.9591125120 15.9567479930 9.5145196610
H 0.7103452150 15.1833232550 8.9250214440
H 3.2914439610 19.6159755110 14.9227374210
C 3.9823845780 21.1429722250 13.7315907090
C 4.2053682600 21.9168466860 12.4827489800
C 4.4405300310 21.9928102490 14.8205416520
C 4.8663668150 23.2722752450 14.2115557630
O 4.7329609430 23.1614130770 12.8155640310
O 5.3126070190 24.2761223100 14.7068034210
O 4.0007883430 21.6526375620 11.3181678840
C 4.5194318460 21.8868145810 16.1849439870
C 4.3537400260 20.7798634560 17.1056608390
C 4.6355215080 19.4294483910 16.7989891480
C 4.4780522880 18.4318111920 17.7524431440
C 3.9671292660 21.0906083880 18.4252668070
C 3.7968672340 20.0895222470 19.3774775790
C 4.0380422640 18.7554701330 19.0415569820
H 4.7482145430 22.8453377890 16.6736489370
H 3.7626909700 22.1312504310 18.6934524770
H 3.4836402460 20.3648677980 20.3889729260
H 3.9081193570 17.9616817650 19.7822712330
H 4.7086933530 17.3940112450 17.4928022640
H 5.0299649140 19.1635109720 15.8166758200
O 5.2066523260 16.1666727770 14.7655184060
C 4.9978615890 15.9179050230 13.4463629000
O 4.3281042240 14.9802367620 13.0538775610
C 7.0094777410 20.3887752070 13.0579043450
C 6.5070223960 19.2473118110 12.3240023280
C 6.4171158830 19.1111943110 10.9224157350
C 5.9667339090 17.9279361040 10.3677793480
C 5.5637841120 16.8385031290 11.1528960640
C 5.5927890430 16.9638928620 12.5577469870
C 6.0797337860 18.1507425610 13.1067535490
H 6.7103619180 19.9443808560 10.2840921880
H 5.9284949800 17.8308581410 9.2817444660
H 6.1135566410 18.2344922560 14.1961018120
H 4.7251947920 15.4471021110 15.2605397790
C 5.1340714960 15.6169744040 10.3906654830
O 5.5446485780 14.4796200580 10.5496434840
O 4.2978418420 15.9967664270 9.4113856300
H 4.0387603780 15.1997997270 8.8457677930
H 6.9277023120 20.2287592390 14.1362966680
C 7.5754960940 21.5989743190 12.7403503150
C 7.7547201310 22.1910782350 11.3801508650
C 8.0761920490 22.5967054300 13.6766556810
C 8.5173824530 23.7606913690 12.8595874780
O 8.3005191180 23.4589078530 11.5058199290
O 9.0264087590 24.8014342620 13.1878328090
O 7.5037093220 21.7555459450 10.2784870670
C 8.1981139070 22.7642458070 15.0369580610
C 7.9871469910 21.9493644710 16.2118005730
C 8.0079631050 20.5365259890 16.2614928750
C 7.8198138230 19.8595692080 17.4583940980
C 7.8129524000 22.6480927960 17.4357028790
C 7.5857507410 21.9684927870 18.6258397820
C 7.5832974140 20.5708122780 18.6382157250
H 8.5162531380 23.7881760300 15.2868459260
H 7.8840594730 23.7396998310 17.4427127780
H 7.4631024220 22.5325301420 19.5536153750
H 7.4166832460 20.0356980790 19.5780129480
H 7.8681165670 18.7657781810 17.4753427570
H 8.2335746290 19.9613978550 15.3634557130
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 -0.1627042330 4.3881593110 16.3253810870
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 -0.1549894530 4.3900604660 8.0269649150
V -0.1003515890 7.5947898190 8.0104835500
V 1.6698090560 6.5436763710 10.4245698950
V 1.6698888890 6.5606993570 13.8698085530
V -0.0966758170 7.6118941400 16.2863902930
O 1.6700594090 7.1237663170 8.4251107320
O -0.1039139480 7.0071275760 10.0062612770
O -0.1027895720 7.0243309730 14.2910099880
O 1.6690337400 7.1286340920 15.8728220380
O -0.0414254600 9.2013895220 16.3456159110
O 1.6692390920 4.9756028450 13.8354968550
O 1.6680333290 4.9590204550 10.4726180250
O 1.6705559590 7.0711642980 12.1434858860
O -0.1121271670 7.0793011910 6.2861572750
O -0.0657268450 9.1818281560 7.9544887730
V -0.1312377870 12.5078481650 7.9850271310
V 1.6815726240 11.4931587110 10.3726453980
V 1.6547482130 11.3335237070 13.8400012520
V -0.1833040720 12.4170498330 16.1780446100
O 1.6761877300 11.9956308120 8.2144999970
O -0.0788618670 11.9491295630 9.9266498240
O -0.1175055530 11.7450071160 14.2668740810
O 1.6572672390 12.0256478790 15.9234369370
O -0.2726592580 14.0144147420 16.2052970600
O 1.6859868730 9.7487677000 13.8256719300
O 1.6835141300 9.9104857410 10.3213797510
O 1.6525075840 11.8223126720 12.1330343080
O -0.1495511230 11.9674151880 6.2295843760
O -0.1017408930 14.1042661120 7.8877651390
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 3.4612280070 4.3864687010 16.3464697680
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 3.4207564650 2.2614121600 6.3234825410
O 3.4555347490 4.3895765840 8.0061444260
V 3.4411935890 7.5930405440 8.0087858800
V 5.2230432780 6.5630004890 10.4259996910
V 5.2225595860 6.5892711780 13.8699159690
V 3.4356952320 7.6083027730 16.2884988360
O 5.2235942760 7.1791253790 8.4357066310
O 3.4440912640 7.0061881180 10.0051321730
O 3.4421399190 7.0227910830 14.2931013290
O 5.2233598790 7.2195511990 15.8580778280
O 3.3784807110 9.1965880920 16.3554079520
O 5.2216189400 5.0044739320 13.8432933440
O 5.2222255260 4.9787464370 10.4750593500
O 5.2237727020 7.0967587030 12.1429446460
O 3.4535046780 7.0708914480 6.2876567240
O 3.4074315620 9.1805591240 7.9457825420
V 3.4766065100 12.5066144340 7.9727989900
V 5.2340859770 11.5233340940 10.3740343800
V 5.2005397750 11.3332337760 13.8066852180
V 3.4931280820 12.4825377760 16.1446705290
O 5.2238066620 12.0203669530 8.3422628780
O 3.4414689160 11.9487620460 9.9305522560
O 3.4203271540 11.8189483700 14.2373551520
O 5.2002433690 11.8396066670 15.8173715260
O 3.6143130560 14.0716282400 16.1150648590
O 5.1690737830 9.7521155750 13.7149976870
O 5.2352570450 9.9404954700 10.3784036560
O 5.2285941820 11.9332685980 12.1254768220
O 3.4825418670 12.0295366180 6.2080964720
O 3.4427009410 14.1059864020 7.8831170540
