&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 4.2759085210 19.0977751470 2.9075783810 1 0 1
C 4.0938951250 23.7930527850 8.8932277110
C 3.8440470050 24.8902679210 9.9251144160
C 1.8560967920 24.3100426210 8.9360472380
O 2.4564378980 25.2639138080 9.6834064020
H 3.9245625260 24.5408138430 10.9633734810
H 4.4672542320 25.7834721020 9.7881090520
H 4.6268871080 22.9262951070 9.3101720360
O 0.6760831810 24.2893943430 8.6625633570
O 2.7505288230 23.3724322410 8.5225534810
H 4.5984824800 24.1554001890 7.9836818640
C 4.4770881990 27.0007309960 4.4637019880
C 4.9738620130 26.0592552380 5.5632636860
C 2.7368479210 25.7078488640 5.2015516170
O 3.8529918220 25.1536183400 5.7535467640
H 5.8563195590 25.4735857600 5.2630669510
H 5.1513711740 26.5754561470 6.5219683610
H 4.8424648110 26.7103047700 3.4676258490
O 1.6228170560 25.2521464540 5.3374044060
O 3.0340809300 26.8190720880 4.4934192460
H 4.6909663140 28.0606368740 4.6597984400
C 0.9129834760 27.6146193150 7.5685363090
C 0.5516308300 27.9094420910 9.0274956470
C 2.8264109350 28.0477766670 8.7596787650
O 1.8067316650 28.4020787040 9.5788217480
H -0.2198819130 28.6840080320 9.1496635510
H 0.2634394360 27.0056747290 9.5885473710
H 0.6118656830 28.4167072670 6.8740702860
O 4.0006201740 28.1601697170 9.0367276790
O 2.3634939330 27.5523747660 7.5797287150
H 0.5387061070 26.6442378250 7.2153550770
C 2.4761668860 27.4340811250 1.0253145470
C 2.9590996420 28.8840684290 1.0690796040
C 4.7648241870 27.5025703490 0.8175463810
O 4.4010844770 28.7552447910 1.2100228280
H 2.7516528220 29.4270795590 0.1332024120
H 2.5783057700 29.4503306940 1.9307084180
H 1.6839479680 27.2492520390 0.2859803210
O 5.9077416050 27.1268279400 0.6841323720
O 3.6747187610 26.7167353410 0.6188365840
H 2.1597442410 27.0432420560 2.0052837440
O 1.4082999820 15.3908633880 15.0807234850
C 0.9999158390 15.4092410690 13.7991912570
O 0.1682586150 14.6551551900 13.3274467350
C 2.9059197890 19.9455716310 13.9141967180
C 2.4637042590 18.8654528600 13.0558262750
C 2.4739552170 18.8395505750 11.6414043940
C 2.0607650290 17.7074239460 10.9585655230
C 1.6467526610 16.5356761030 11.6112676040
C 1.6059521640 16.5425258170 13.0234095930
C 1.9952493510 17.6933845010 13.7107082480
H 2.8199516650 19.7178474210 11.0947016900
H 2.0771889450 17.7035218410 9.8654200950
H 1.9183668770 17.6712056350 14.8057283280
H 0.8923224800 14.6579404610 15.5564857690
C 1.3764395720 15.3123990600 10.7651265560
O 1.8054044700 14.2046376050 11.0181891410
O 0.6890234620 15.6357525580 9.6530648900
H 0.5181883130 14.7962256200 9.1203729620
H 2.6375217000 19.7644914790 14.9673740490
C 3.6494955870 21.1033016910 13.7744897210
C 4.0467787690 21.7859656270 12.5243459130
C 4.0610892250 21.9742918370 14.8630837740
C 4.5601749520 23.2239056580 14.2395249040
O 4.5908269950 23.0307575630 12.8445517840
O 4.9540245330 24.2488748950 14.7303223860
O 3.9474252080 21.4515366400 11.3627109490
C 4.0895915610 21.8653552490 16.2283072270
C 3.9314628660 20.6912697550 17.0742895070
C 4.4978657950 19.4393633080 16.7493175370
C 4.3484017160 18.3209653150 17.5676286380
C 3.2941302620 20.7993106180 18.3191714660
C 3.1522235710 19.6864601830 19.1483497730
C 3.6370515430 18.4338753900 18.7656074630
H 4.2858896420 22.8087451940 16.7562296280
H 2.8869755990 21.7635215060 18.6355739110
H 2.6542545860 19.8135546350 20.1137279260
H 3.5148421110 17.5598952260 19.4132089230
H 4.8251391870 17.3713910840 17.3042490950
H 5.2587002110 19.4316793660 15.9538857350
O 4.7081036860 15.9287882530 14.7676306500
C 4.6422375500 15.5778170340 13.4360487370
O 4.0685925590 14.5870228130 13.0525838070
C 6.6585954080 20.0512462870 13.1749236130
C 6.1452597700 18.9417192110 12.3968622880
C 5.9654735160 18.8784879820 10.9975307540
C 5.5270822320 17.7067144040 10.4056551140
C 5.1620510520 16.5696873540 11.1447768070
C 5.2337291350 16.6356807870 12.5522788460
C 5.7748993260 17.7905761210 13.1275658450
H 6.2032894860 19.7516114390 10.3922040090
H 5.4459018340 17.6603504560 9.3171969830
H 6.0231562660 17.7458671690 14.2000074430
H 4.2865369380 15.1716957720 15.2705570370
C 4.8060776700 15.3380564320 10.3497024770
O 5.3025393440 14.2445552620 10.5264308310
O 3.9651630850 15.6547056870 9.3473544050
H 3.7768984290 14.8054953060 8.8154990360
H 6.6088252120 19.8470093030 14.2500944800
C 7.2283053840 21.2665608970 12.9048869580
C 7.5137491680 21.8469223220 11.5601848370
C 7.6930345490 22.2504657650 13.8739555340
C 8.2145136120 23.4001897580 13.0863422890
O 8.0909465760 23.0970953310 11.7207617090
O 8.7331326300 24.4248644010 13.4467126960
O 7.3524118240 21.3976789310 10.4478997430
C 7.7533927440 22.4081197070 15.2358760510
C 7.5131139050 21.5775693490 16.4009429850
C 7.6267667820 20.1706131190 16.4585347400
C 7.4378316600 19.4783856270 17.6492030470
C 7.2364667280 22.2558601200 17.6129802960
C 6.9982418920 21.5593522620 18.7942257010
C 7.0915114860 20.1665314640 18.8132376210
H 8.0641280220 23.4277803480 15.5100061430
H 7.2398645770 23.3496541040 17.6240104710
H 6.8052846450 22.1157821810 19.7145061830
H 6.9227220210 19.6187754580 19.7452402130
H 7.5655610290 18.3908848870 17.6705884960
H 7.9090098830 19.6073064580 15.5683904440
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 -0.1576097930 4.3893127670 16.3354753250
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 -0.1505035330 4.3909024530 8.0234588570
V -0.0923286380 7.3609328080 8.0452699700
V 1.6831238740 6.3367101770 10.4508512180
V 1.6841729250 6.3308177900 13.8984329090
V -0.0872081080 7.3501471830 16.3090495030
O 1.6851265540 6.9253561520 8.4584809260
O -0.0929756480 6.7794891400 10.0373464640
O -0.0901059450 6.7725675030 14.3148780170
O 1.6856820970 6.8993448650 15.8978429110
O -0.0727232090 8.9400679870 16.3277874470
O 1.6800331460 4.7430670110 13.8669978540
O 1.6807745500 4.7492735900 10.4769477380
O 1.6839262050 6.8283719250 12.1746769600
O -0.0921472300 6.8672076610 6.3209999920
O -0.0935178250 8.9497997450 8.0191531030
V -0.0477341060 11.9149849120 8.0454836240
V 1.7202326620 10.9139383220 10.4554534970
V 1.7299571240 10.8614185430 13.8916223240
V -0.0440958770 11.9000891400 16.2912879030
O 1.7193823960 11.4353185850 8.4312081450
O -0.0532060710 11.3770113750 10.0324601570
O -0.0452611760 11.3148404510 14.3039286350
O 1.7336961400 11.5048270600 15.8770323690
O -0.0541275900 13.5108910930 16.2957799810
O 1.7317703340 9.2757921930 13.8502792870
O 1.7157582750 9.3291222590 10.4868881020
O 1.7249283620 11.4007319470 12.1879163890
O -0.0528293580 11.4537781280 6.3062468560
O 0.0045156470 13.5195829560 8.0427447790
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 3.4605565660 4.3876133480 16.3561404070
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 3.4208308010 2.2579559800 6.3229324640
O 3.4545521700 4.3902025090 8.0023066650
V 3.4629619670 7.3646589050 8.0450911810
V 5.2355998360 6.3351224330 10.4508827770
V 5.2379700270 6.3358047810 13.8984625620
V 3.4621967610 7.3481636020 16.3085522340
O 5.2369375220 6.9230570050 8.4603668800
O 3.4604193880 6.7812996210 10.0376590590
O 3.4611582420 6.7694547400 14.3157626260
O 5.2400979200 6.9199399640 15.8932515330
O 3.4561974190 8.9369104190 16.3246109790
O 5.2354653130 4.7484756530 13.8710741170
O 5.2314228680 4.7480298910 10.4777039180
O 5.2371192370 6.8301284800 12.1737504800
O 3.4636446420 6.8698688780 6.3227632740
O 3.4699942240 8.9546678240 8.0182180360
V 3.4855943530 11.8934628820 8.0172094300
V 5.2682781120 10.9410933310 10.4509060680
V 5.2846121590 10.8667699210 13.8810606550
V 3.5264678410 11.9300430050 16.2663233600
O 5.2687563400 11.5061564740 8.4379592220
O 3.4896507490 11.3760668280 10.0301241590
O 3.5091393860 11.3270486110 14.3002055730
O 5.2906078680 11.4493812760 15.8794045450
O 3.5805463270 13.5326798680 16.2509616830
O 5.2754050080 9.2822246470 13.8181130080
O 5.2665067780 9.3564178070 10.4829057380
O 5.2809133980 11.4326381930 12.1809874660
O 3.5062724820 11.4502188720 6.2856725370
O 3.4339614970 13.5012433300 7.9767283330
