&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 -3.2972919840 26.6924518790 8.6696396320 1 0 1
C 5.9473701840 25.8690033300 10.8509961580
C 6.5229240260 26.9332674830 11.7776215750
C 4.3100666000 27.4003328070 11.3864960490
O 5.3275730380 27.6533688790 12.2238174470
H 7.0259294630 26.5162240760 12.6608088580
H 7.1800446670 27.6595776190 11.2701339690
H 5.7006705550 24.9281918540 11.3660191730
O 3.2048430190 27.8859995420 11.4412637990
O 4.6865426950 26.4892224730 10.4241602850
H 6.5427217910 25.6616533730 9.9548600660
C 4.1338473960 24.5007581820 4.4250119210
C 5.4513958430 25.1707363500 4.0372913590
C 5.0183336680 25.5589474960 6.2366401540
O 5.9949419160 25.5999624140 5.3341131200
H 6.1774051650 24.4902246570 3.5806280760
H 5.3246897660 26.0787873800 3.4308523300
H 4.2062467260 23.4066070300 4.5099267780
O 5.1457499510 25.9573533540 7.3911857440
O 3.8758334710 25.0429078790 5.7636731610
H 3.2885768640 24.7719370490 3.7782701260
C 1.0413157240 28.2380029260 7.9981165270
C 0.6934747580 28.8434253350 6.6433582260
C 2.9774666950 28.7347503050 6.8591116700
O 1.9845038270 29.3557996110 6.1921044230
H 0.3344918190 28.1069462500 5.9049634710
H -0.0170421930 29.6803764170 6.6996122190
H 0.4888711670 27.3135819350 8.2102990350
O 4.1559573030 28.8552928150 6.6361610740
O 2.4621845780 27.9200493780 7.8543908730
H 0.9412539560 28.9506811170 8.8340590430
C 3.1064586930 29.1343213400 3.0283073100
C 3.6952242300 30.5050097080 3.3509273180
C 5.3557223570 28.9414285870 3.4004063910
O 5.1291491830 30.2673691770 3.2622979270
H 3.4306552120 31.2899864680 2.6294209090
H 3.4668476790 30.8368190660 4.3762164680
H 2.9159196860 28.9905109180 1.9510796040
O 6.4525343550 28.4345759530 3.4943258330
O 4.1869295690 28.2368706110 3.4159930720
H 2.2055203240 28.8826233730 3.6086559610
O 3.5104902270 15.2352859850 14.6355122960
C 2.6154252480 14.9356703020 13.6805899630
O 1.9944004230 13.8989581070 13.5939624960 1 0 1
C 1.2677451720 19.5307921690 13.8596403550
C 1.5489754480 18.4638665070 12.9347559140
C 1.3870657450 18.4309411690 11.5339703630
C 1.7004434490 17.2908698030 10.8062980900
C 2.2002642780 16.1280406210 11.4203374970
C 2.3149327660 16.1298381720 12.8255111450
C 1.9898869700 17.2744235660 13.5440648020
H 0.9722481930 19.2878244970 11.0049250580
H 1.5849832800 17.2941522360 9.7196670770
H 2.0772828360 17.2400536320 14.6336091930
H 3.6190925230 14.4181225250 15.2293221850
C 2.7032356910 14.9791264180 10.5853596420
O 3.3079682230 14.0248352770 11.0364567480 1 0 1
O 2.4835598470 15.1856920660 9.2694298930
H 2.9011871910 14.4259929600 8.7654453150
H 1.1884145750 19.1486819390 14.8870641490
C 1.0959713960 20.8924883920 13.8548033200
C 1.1719996730 22.0185711280 12.9346214840
C 0.9413853110 23.2272536900 13.7532454580
C 0.7955510170 21.4531990760 15.1878064950
C 1.3239350670 21.9811853520 11.5695538400
H 6.0630906050 17.2770598430 5.4935109180
H 6.1605186110 18.8827853630 4.7356120120
O 0.7379285100 22.8522149330 15.0843648940
O 0.6030028220 20.9113298910 16.2515218320
O 0.8641388180 24.4084025370 13.4724277970
H 1.3341064480 20.9705366160 11.1538816190
H 4.7723947090 17.8012549430 4.3889988280
H 1.6460988680 20.0312395660 7.1332003510
O 6.6929649680 15.1176333220 14.4444804690
C 6.0465028670 14.7391164890 13.3311409490
O 5.6249250210 13.6190349820 13.1085540310
C 5.0486207370 19.5069484900 13.0284339400
C 5.1981350200 18.3023183190 12.3684361500
C 4.9295207110 18.2320842260 10.8815956340
C 5.3822382570 16.9608611940 10.2692149670
C 5.7683738900 15.8732720710 10.9872406860
C 5.7982880210 15.9250262620 12.4366927410
C 5.5173801830 17.1141533700 13.0629777770 1 0 1
H 3.8146991740 18.1971617400 10.8280056850
H 5.3693522170 16.8879776100 9.1797385190
H 5.5845152460 17.1576830770 14.1521257900
H 6.8573661240 14.3097819960 15.0270905720
C 6.3419311840 14.7149103540 10.2403802230
O 7.2015834920 13.9865462550 10.7071102160
O 5.8689056640 14.6550682540 8.9886871420
H 6.4332121750 13.9971421360 8.4673239060
H 5.0804336410 19.5741497870 14.1195930910
C 4.8959018950 20.6607668770 12.2488351770
C 5.0000734130 20.7173696620 10.8664315740
C 4.9423779440 22.0991223530 10.4632535160
C 4.7221530290 22.0284468070 12.7584209030 1 0 1
C 5.3107178460 19.4993136730 10.0380875720
C 4.6453654620 19.4464602540 8.6715289350
C 5.3306270680 18.9128578150 7.5756585910
C 4.7116730980 18.7504913310 6.3272103720
C 3.3133897160 19.8471251010 8.5044550290
C 2.6851098900 19.7096436280 7.2693045060
C 3.3771210880 19.1548637790 6.1915806440
O 4.7272725500 22.8904299570 11.6795370080
O 4.6023786310 22.4361775890 13.9009611240
O 5.0368775350 22.6880835780 9.4060600320
H 6.4068619830 19.4707513240 9.8544383230
H 6.3728222900 18.5891778490 7.6967772160
C 5.4639041030 18.1453413310 5.1741621020
H 2.8674602390 19.0302929110 5.2301681280
H 2.7756919940 20.2767728150 9.3540769130
H 1.6479704880 22.4166077990 6.3405439360
H -0.0625881900 22.3485884120 6.7640026850
H 0.6287241730 23.8483616680 6.0785407440
C 1.4373642390 22.9999564090 10.5468318050
C 1.1134955800 22.6064231480 9.2282295580
C 1.1572866090 23.4787621640 8.1414815410
C 1.8586002550 24.3316176380 10.7496689970
C 1.8733748810 25.2214177780 9.6801235520
C 1.5280269450 24.8079214660 8.3867314210
H 0.7781625380 21.5781809280 9.0526263990
C 0.8192560360 23.0085891330 6.7631960520
H 1.5345203630 25.5084205360 7.5440896370
H 2.0940156230 26.2738895110 9.9061171070
H 2.1526175660 24.6702940910 11.7407481590
V 0.1293274850 2.8130165540 7.7750860860 0 0 0
V 1.9145679000 1.7787180980 10.1690231940 0 0 0
V 1.9130914850 1.7685556760 13.6580974000 0 0 0
V 0.1325560610 2.8080342590 16.0507352200 0 0 0
O 1.9148590950 2.3772194750 8.1572074450 0 0 0
O 0.1349156720 2.2156229090 9.7360224120 0 0 0
O 0.1354588580 2.2128138890 14.0902177430 0 0 0
O 1.9135929340 2.3520543770 15.6718036250 0 0 0
O 0.1236517490 4.3957520760 16.0898416540
O 1.9123855790 0.1905534870 13.6976836750 0 0 0
O 1.9148138410 0.2009888980 10.1217041750 0 0 0
O 1.9132971180 2.1971776240 11.9148356560 0 0 0
O 0.1425355920 2.2725672800 6.0575882380 0 0 0
O 0.1104903840 4.4008476120 7.7237148510
V 0.1719043250 7.1693768810 7.7587427820
V 1.9480405800 6.1853889940 10.1688027310
V 1.9486151600 6.1652144620 13.6190138120
V 0.1787915390 7.1842115590 16.0045217500
O 1.9486388490 6.7429596220 8.1643531810
O 0.1737020840 6.6155177140 9.7577953880
O 0.1747631440 6.6107482740 14.0217408920
O 1.9511212060 6.7363654590 15.6068894790
O 0.1991309660 8.7749886140 15.9798669850
O 1.9428730680 4.5752926170 13.6065333440
O 1.9425247570 4.5950022760 10.1837600920
O 1.9496499210 6.6404567960 11.8991967430
O 0.1749649260 6.7413037970 6.0245529000
O 0.1616267650 8.7637514570 7.7707582270
V 0.2242016320 11.4249112130 7.7132827200
V 1.9808504150 10.5319242920 10.1709272720
V 1.9967513330 10.6510871370 13.5710138530
V 0.2099022670 11.5032202140 16.0034979950
O 1.9855122060 11.0012727640 8.1577896090
O 0.2091929740 10.9544805510 9.7323881950
O 0.2140398290 11.0755459870 13.9926908270
O 1.9995939480 11.1507416950 15.5856156630
O 0.1688592150 13.1031832540 16.1092625620
O 2.0003846930 9.0648052450 13.5312768210
O 1.9882195690 8.9476816720 10.2811865810
O 1.9771500520 11.1486034910 11.8475563590
O 0.2148396780 10.9561185850 5.9946870950
O 0.2946554500 13.0282552060 7.6323674840
V 3.7013036480 2.8124823760 7.7761670490 0 0 0
V 5.4680136470 1.7677323420 10.1771389750 0 0 0
V 5.4664729190 1.7709065340 13.6496664080 0 0 0
V 3.6942501070 2.8090726520 16.0501027910 0 0 0
O 5.4683088170 2.3078906770 8.1501975900 0 0 0
O 3.6947082620 2.2152257860 9.7363145270 0 0 0
O 3.6911148850 2.2122874420 14.0897765760 0 0 0
O 5.4663825290 2.3200328910 15.6751447760 0 0 0
O 3.7128475320 4.3962314840 16.0923289100
O 5.4666321310 0.1928374500 13.6593300400 0 0 0
O 5.4677615210 0.1897916520 10.1703208810 0 0 0
O 5.4668903280 2.2308537990 11.9131134140 0 0 0
O 3.6875344510 2.2602678940 6.0568033300
O 3.7304058880 4.4000709710 7.7215648140
V 3.7315758290 7.1630409250 7.7578095670
V 5.5019364540 6.1886688000 10.1714023880
V 5.5009913780 6.1754920610 13.6197363580
V 3.7258610620 7.1863734370 16.0080101100
O 5.5053129420 6.7260921850 8.1642994900
O 3.7255138070 6.6102297530 9.7547977380
O 3.7244396880 6.6102143830 14.0234012220
O 5.5035452510 6.7615390010 15.6037009350
O 3.7170398590 8.7788953900 15.9984050130
O 5.4974252640 4.5855046360 13.6096513270
O 5.4995910650 4.5990460260 10.1926448210
O 5.5010279280 6.6523604570 11.9001398060
O 3.7272439740 6.7313304260 6.0222701090
O 3.7508458180 8.7547878250 7.7643776260
V 3.7402426890 11.4896226180 7.7533430010
V 5.5350203800 10.5264915160 10.1448535180
V 5.5409824580 10.6387784330 13.5623125320
V 3.7793862020 11.5126596110 16.0259656120
O 5.5367878650 11.1300254600 8.1607939700
O 3.7564796330 10.9807070030 9.7466924270
O 3.7726969460 11.0945856690 13.9838227150
O 5.5416656990 11.0902371280 15.5877165980
O 3.8277478240 13.1142917520 16.1290409300
O 5.5309238750 9.0523710190 13.5397653090
O 5.5178580120 8.9387929670 10.2151289030
O 5.5467535310 11.0959390060 11.8258679040
O 3.7682130400 11.0171389030 6.0240156040
O 3.6501257830 13.0871818520 7.7423429160
