&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                       = 209
    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 1.9072290260 26.6534294880 2.4515022140 1 0 1
C 4.4904794060 26.4087290140 12.3586403920
C 4.9526811520 27.6100399480 11.5290469490
C 2.6676781940 27.7046187380 11.7775655950
O 3.6958777540 28.2183222530 11.0881545980
H 5.5025957710 28.3597362510 12.1179449330
H 5.5139501060 27.3283775390 10.6270822920
H 5.0382998030 26.2926551540 13.3027284130
O 1.5055227740 28.0216877110 11.6632908380
O 3.0986010160 26.7438795580 12.6610327230
H 4.4880329860 25.4605905340 11.7999442010
C 3.8610687510 27.2217420070 4.6618308420
C 4.4771772610 25.9361098400 5.1966345710
C 2.1920933000 25.7743608320 5.2750818510
O 3.3260073840 25.2688392930 5.8001726320
H 4.8667825210 25.2801056150 4.4021028910
H 5.2304128550 26.0971926110 5.9817423450
H 4.2964412240 27.5986555790 3.7262909160
O 1.0745291180 25.3797878290 5.5029256220
O 2.4704934960 26.8217743180 4.4172647740
H 3.8456416350 28.0265431980 5.4145558310
C 1.6827052420 24.9793740380 9.2609301260
C 1.1150893050 26.2811321900 8.6955405650
C 3.4061751470 26.3255253140 8.5928666470
O 2.2865383390 26.9076097980 8.0927175630
H 0.3558931360 26.1335833940 7.9136170660
H 0.7348103970 26.9623378770 9.4739691250
H 1.5839096340 24.1302212930 8.5640338830
O 4.5354785870 26.6956147770 8.3542469120
O 3.1003195350 25.2823835590 9.4071330600
H 1.2831258590 24.6985472500 10.2433903480
C 1.4665585110 30.3900545760 2.2912437390
C 2.0935842070 31.4434633710 1.3755873830
C 3.7470186130 30.1181241940 2.2237931110
O 3.5189424250 31.3168805020 1.6548716490
H 1.9388874660 31.2255038030 0.3061165130
H 1.7902395390 32.4747835120 1.6007458590
H 0.6450330770 29.8246605140 1.8244266820
O 4.8416756900 29.6393543500 2.4349672040
O 2.5780416390 29.4795007250 2.5322156160
H 1.1383342240 30.7955265880 3.2630563090
O 1.2485602270 15.1626125550 14.9407259920
C 0.8120109860 15.1249145710 13.6660332250
O 0.0312792100 14.3058235700 13.2218721400
C 2.3097255980 19.7691924260 13.7821212000
C 2.1061847820 18.6282175380 12.9450084780
C 2.4209667110 18.5398315310 11.5773831200
C 2.1578808940 17.3772462370 10.8830853010
C 1.6182208220 16.2374209640 11.4962133550
C 1.3661871060 16.2799437720 12.8839174540
C 1.5935475870 17.4699952670 13.5722214460
H 2.8815453770 19.3871339030 11.0741066240
H 2.4128864950 17.3147632660 9.8264652710
H 1.3791940070 17.4931023400 14.6446079570
H 0.7635298400 14.4459825470 15.4596424620
C 1.4138373700 15.0408894950 10.5998577870
O 1.7296835130 13.8978647400 10.8617434220
O 0.8968506780 15.4523042770 9.4243907120
H 0.6602942040 14.6427482940 8.8697059950
H 2.0041712800 19.5679012180 14.8130528560
C 2.8084467140 21.0427239570 13.6226968100
C 3.1345395750 21.7615448310 12.3932649340
C 2.9285299170 22.0121986390 14.7098975280
C 3.0887762390 23.3216853070 14.0848550090
O 3.2629885830 23.1610381830 12.7301276340
O 3.0784037200 24.4579985820 14.5641383750
O 3.2839233600 21.4522936110 11.2361701890
C 2.9178298990 21.9053811560 16.0747511830
C 2.8749481250 20.7436126860 16.9360269630
C 3.3913281520 19.4707233120 16.6118012340
C 3.2382892540 18.4007972710 17.4846117170
C 2.2750504400 20.9047783320 18.1943970750
C 2.1121945870 19.8425335020 19.0843148640
C 2.5826670180 18.5768263330 18.7068172610
H 2.9009955850 22.8678955730 16.6027542100
H 1.8761690510 21.8890290330 18.4662695630
C 1.4622104110 20.0879902750 20.4073837160
H 2.4449150630 17.7175870830 19.3721246780
H 3.6307044750 17.4168840720 17.2096445110
H 3.9410649010 19.3248617750 15.6807548930
O 4.8190160850 15.8599951900 14.6831230100
C 4.5725051300 15.7446766550 13.3528269350
O 3.9022106560 14.8557894990 12.8702799870
C 6.0664746290 20.4367554330 13.2579537840
C 5.8243328650 19.2602368580 12.4561711440
C 5.9689455310 19.1257160500 11.0540208070
C 5.7127688920 17.9108540960 10.4337721640
C 5.2907537520 16.7755082900 11.1452962890
C 5.1429256060 16.8800409320 12.5476022680
C 5.4225130410 18.0988466820 13.1645543270
H 6.2822407770 19.9862300870 10.4635149130
H 5.8407808000 17.8213044370 9.3513111050
H 5.2964374330 18.1551870570 14.2497801130
H 4.3850026870 15.0766468730 15.1224341860
C 5.0473774790 15.4995103430 10.3657571920
O 5.5687155810 14.4325045480 10.6099525020
O 4.2372641670 15.7353622500 9.3139060200
H 4.0635424900 14.8587503590 8.8369637880
H 5.8465145040 20.2459840490 14.3136201670
C 6.4955435990 21.7357707550 13.0442521380
C 6.7940608290 22.3737126540 11.7633750420
C 6.7193329570 22.7616791670 14.0708657110
C 7.0952799070 23.9900504620 13.3635064290
O 7.1092142820 23.7636084980 12.0144055660
O 7.4024601800 25.1084108890 13.7945232450
O 6.8332273050 22.0030312460 10.6166180430
C 6.6551962970 22.8554861700 15.4446443910
C 6.3905783430 21.9399765580 16.5299818140
C 6.6544582730 20.5512024180 16.5512119330
C 6.3178389610 19.7901694690 17.6614295510
C 5.8457848410 22.5172656190 17.6983028290
C 5.4513002400 21.7581180170 18.8013106240
C 5.6915867420 20.3787697670 18.7619789990
H 6.8145218890 23.8847262410 15.7923932230
H 5.6970599460 23.6011543790 17.7222778190
C 4.7973151570 22.4266000070 19.9759492280
H 5.3803458840 19.7563286390 19.6059186890
H 6.5435491490 18.7195110880 17.6727942110
H 7.1792440780 20.0790093330 15.7194396600
H 0.6777643050 20.8514153130 20.3310215020
H 4.4840407690 21.7081285650 20.7448133620
H 3.9094532950 22.9954338440 19.6557191760
H 5.4828565270 23.1425633720 20.4575544200
H 2.1904563620 20.4728390110 21.1385407240
H 1.0203570590 19.1741795940 20.8269407530
V -0.1699219990 2.8292941410 8.0429097480 0 0 0
V 1.6083422520 1.8195301860 10.4543054530 0 0 0
V 1.6113476060 1.8017968960 13.9304432490 0 0 0
V -0.1697485920 2.8187565680 16.3384798780 0 0 0
O 1.6073201000 2.3670691400 8.4318680680 0 0 0
O -0.1693896600 2.2436510740 10.0118008190 0 0 0
O -0.1692808760 2.2148296500 14.3749818440 0 0 0
O 1.6082834010 2.3543402810 15.9515050840 0 0 0
O -0.1603647510 4.4047749210 16.3944722700
O 1.6406208360 0.2207037090 13.9333291270 0 0 0
O 1.6233384950 0.2386736040 10.4415062760 0 0 0
O 1.6044892160 2.2610807220 12.1952137970 0 0 0
O -0.1692983130 2.2572205570 6.3346285380 0 0 0
O -0.1621003360 4.4150359300 7.9797301790
V -0.1153848640 7.3461940080 8.0713223010
V 1.6581019500 6.3091488100 10.4647032780
V 1.6579097100 6.3217340510 13.9177484840
V -0.1118351040 7.3402024340 16.3261084870
O 1.6595218590 6.9049693610 8.4791583860
O -0.1175711320 6.7547461440 10.0585681280
O -0.1160940810 6.7628004320 14.3312803580
O 1.6591810020 6.8893732580 15.9175665390
O -0.0977810530 8.9319325780 16.3300164490
O 1.6452854160 4.7329511480 13.9012866820
O 1.6514414060 4.7196785090 10.4811592860
O 1.6612417310 6.7965574890 12.1868009010
O -0.1153916500 6.8768936010 6.3402358030
O -0.1127059650 8.9355403380 8.0708734150
V -0.0611263260 11.8255896430 8.0535043730
V 1.7101828950 10.9123066100 10.4922237770
V 1.7092927750 10.7762517530 13.9218137820
V -0.0762192100 11.7458094390 16.3314783440
O 1.7183348530 11.4334523170 8.4718683030
O -0.0718690410 11.3343640050 10.0533684510
O -0.0722916760 11.1973137930 14.3439339160
O 1.7156634040 11.4046385290 15.9022743270
O -0.1131805960 13.3507718340 16.3663259610
O 1.7258949570 9.1896867170 13.8568008370
O 1.7160694720 9.3269870590 10.5022162390
O 1.6941030220 11.3497828010 12.2362224290
O -0.0650687050 11.2828162700 6.3439489440
O -0.0418217420 13.4262475650 7.9485503900
V 3.3821539470 2.8357480800 8.0448318550 0 0 0
V 5.1584981400 1.8123784310 10.4485375160 0 0 0
V 5.1545726530 1.7985870810 13.9356844710 0 0 0
V 3.3812326210 2.8307451340 16.3386191830 0 0 0
O 5.1586548820 2.3730416980 8.4301386770 0 0 0
O 3.3825468960 2.2622636160 10.0176912920 0 0 0
O 3.3815100980 2.2575249730 14.3661895060 0 0 0
O 5.1571055390 2.3648799020 15.9523381250 0 0 0
O 3.3832592890 4.4165944040 16.3992777070
O 5.1248310990 0.2201256430 13.9714430030 0 0 0
O 5.1437884190 0.2343460040 10.4071441510 0 0 0
O 5.1629876740 2.2358541320 12.1942584800 0 0 0
O 3.3820739100 2.2609700990 6.3348765920
O 3.3851184790 4.4213043160 7.9817898290
V 3.4388806380 7.3420812620 8.0662863090
V 5.2105655760 6.3074192920 10.4649332960
V 5.2134036690 6.3208474120 13.9192289950
V 3.4377016410 7.3305146140 16.3297519530
O 5.2143283160 6.9011284820 8.4786807850
O 3.4359659690 6.7538726820 10.0556665730
O 3.4371190190 6.7489756350 14.3364096780
O 5.2168374940 6.9025329940 15.9159466150
O 3.4335557510 8.9200106460 16.3507870010
O 5.2159375380 4.7316415600 13.9061843050
O 5.2066868670 4.7178275750 10.4813537080
O 5.2107054830 6.7910163030 12.1878760350
O 3.4395267440 6.8558074770 6.3413721900
O 3.4454406380 8.9311189440 8.0429777760
V 3.4884044460 11.8840693940 8.0622719890
V 5.2576928910 10.8887096410 10.4834584820
V 5.2575299660 10.7769849040 13.9033504850
V 3.5033438360 11.8398364060 16.2934694610
O 5.2545584910 11.4416831490 8.4703994550
O 3.4892841470 11.3589060860 10.0768455550
O 3.4879391210 11.2474429600 14.3146757160
O 5.2549722290 11.3171530780 15.9112004060
O 3.5716628830 13.4352802040 16.2221580220
O 5.2326346680 9.1926504990 13.8161157870
O 5.2428079860 9.3034097440 10.5081287230
O 5.2750504970 11.3741171320 12.2145778050
O 3.4824736580 11.4352966940 6.3320212330
O 3.4921182720 13.4905292120 8.0516791690
