&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 3.6373013570 8.6934980690 11.6791225090 1 0 1
C 5.2228762310 26.6190196300 10.9640925720
C 5.7497661570 27.9514932610 10.4204249510
C 3.4610127430 28.0165760290 10.5658995210
O 4.5659934250 28.7985557070 10.4477227190
H 6.5304178030 28.4126136940 11.0454388320
H 6.0881378240 27.8932383070 9.3721863930
H 5.4174889090 26.4754988710 12.0384118700
O 2.3252672870 28.4359634320 10.4805965870
O 3.7862933700 26.7202922940 10.7745370760
H 5.5847604460 25.7399992890 10.4114138660
C 5.3347629740 27.4746420730 3.5906060990
C 5.9518307650 26.3685820270 4.4429371980
C 3.6749595830 26.1420664360 4.4043144940
O 4.8283348920 25.4573307150 4.6433391070
H 6.7717628860 25.8244626130 3.9476054850
H 6.2661599380 26.7334909050 5.4348125270
H 5.4639047660 27.3165595710 2.5096994810
O 2.5667930310 25.7054141350 4.6476238640
O 3.9139355980 27.3607132910 3.8911984110
H 5.6626180060 28.4871685350 3.8566862880
C 2.1542251950 27.1739816700 7.5283003670
C 1.7333798070 28.6100056930 7.1808700440
C 4.0199380270 28.4342869090 7.0464744530
O 2.9731989970 29.2315838260 6.7417670070
H 1.0001726460 28.6723196950 6.3619544200
H 1.3640600230 29.1683093120 8.0552803700
H 1.8684751840 26.4437618720 6.7549780820
O 5.1850010840 28.7278947470 6.8864282940
O 3.6052643280 27.2386330040 7.5590889250
H 1.8090710200 26.8600522130 8.5242952190
C 2.6980645970 30.5867579990 1.3649783280
C 3.2389392670 31.5965820750 0.3503835240
C 4.9861866270 30.4387851110 1.2541584140
O 4.6719529840 31.5782620510 0.5906175470
H 3.0616500970 31.2818248120 -0.6907122830
H 2.8773062840 32.6223050760 0.5061635550
H 1.9017442810 29.9415228170 0.9645211390
O 6.1138996770 30.0546333310 1.4748804990
O 3.8675638830 29.7720058170 1.6542670480
H 2.3610529310 31.0524432170 2.3066919950
O 3.1630060740 15.1840665580 14.6096578780
C 2.3576083900 14.8684414820 13.5743557840
O 1.8062618430 13.7885573850 13.4551298720
C 2.5061658900 19.7268280940 13.3579393860
C 2.2292375950 18.5346217160 12.5916681230
C 1.7181410490 18.4891336910 11.2841236540
C 1.4853337550 17.2667717700 10.6846300890
C 1.7275932200 16.0345468270 11.3229278900
C 2.1836996050 16.0597064700 12.6634866110
C 2.4155008610 17.3055794820 13.2519189090
H 1.4915038260 19.4053797260 10.7447602460
H 1.1019966450 17.2476730900 9.6641084880
H 2.7536852950 17.3206584040 14.2898007420
H 3.2586455560 14.3847047290 15.2086041360
C 1.5190204190 14.8079513940 10.4765827980
O 1.9935705870 13.7016206860 10.6851317870
O 0.7800277900 15.1140439200 9.3977645720
H 0.6142821590 14.2843287950 8.8547728770
H 2.6622855130 19.5059884530 14.4164879540
C 2.6475044930 21.0538816190 13.0360120970
C 2.9335210390 21.5828017880 11.6720844560
C 2.7250237580 22.1909269510 13.9411817100
C 3.1317279550 23.3561672900 13.1075041350
O 3.2261784690 22.9359838310 11.7658677730
O 3.3936462990 24.4911300690 13.4094521810
O 3.0157006210 21.0247346960 10.5994647270
C 2.4933370880 22.4869176690 15.2634422670
C 2.0759262960 21.8110125070 16.4775091340
C 1.7852000420 20.4429450070 16.6629920710
C 1.3780334810 19.9630732710 17.9033913450
C 1.9544918480 22.6548136800 17.6110657900
C 1.5463748830 22.1882598120 18.8636662920
C 1.2491939000 20.8221826560 18.9951016130
H 2.6511782230 23.5601146790 15.4457795760
H 2.1874706920 23.7181251920 17.4802725960
C 1.4507309830 23.1134710060 20.0427049060
H 0.9276795020 20.4366959280 19.9690404630
H 1.1644118680 18.8948715820 18.0221647870
H 1.8992171460 19.7320434470 15.8497490460
O 6.7733795870 15.1228418850 14.8344361420
C 6.0163327660 14.8445619080 13.7550007510
O 5.4701858820 13.7676037900 13.5774801870
C 6.3120920210 19.7577154630 13.8041814140
C 5.8413758000 18.5467014580 13.0167528120
C 5.1973125940 18.5786226830 11.7839866790
C 4.9813813190 17.3931552890 11.0834409670
C 5.3007388030 16.1275805140 11.5980903200
C 5.8495017950 16.0754992020 12.9012999810
C 6.1691843960 17.2866406890 13.5274520490
H 4.8740433850 19.5154350980 11.3301129760
H 4.5353909580 17.4474719120 10.0892077300
H 6.6849556130 17.2203587600 14.4856606020
H 6.8621864910 14.2985569660 15.4015277540
C 5.1239126220 14.9462185280 10.6819693000
O 5.6768898050 13.8645716410 10.7973137390
O 4.3186646170 15.2574540450 9.6440900060
H 4.2223182960 14.4525942540 9.0565801610
C 6.2516562560 21.1204596350 13.1749783570
C 6.5833868110 21.5254442580 11.8042890210
C 6.1860648830 22.2637528430 13.9348823090
C 6.5062521660 23.4275443810 13.0656108250
O 6.7133871520 22.9436447860 11.7772647160
O 6.6296975760 24.5924508250 13.3463818660
O 6.7684290680 20.9006451840 10.7827380640
C 5.9285795610 22.3233587120 15.3172148470
C 5.6600514220 21.1512894010 15.9925205230
C 5.8936102570 19.7994884260 15.3476501670
C 4.9921758210 18.7453837020 15.9122053880
C 5.2922254680 21.1439592150 17.3645432560
C 4.8568641190 20.0034477280 18.0041262000
C 4.5779626820 18.8353815050 17.1995337720
H 5.8814610800 23.2898527400 15.8259892730
H 5.3368669880 22.0920686120 17.9122013950
C 4.6159709780 19.9577349370 19.4754584510
H 4.0219552630 18.0076904270 17.6516529400
H 4.7888968930 17.8410398170 15.3355714660
H 6.8477928130 19.5533373500 15.8775660720
H 7.4096977180 19.5777867340 13.8481907920
V 0.0849726630 2.8915615000 7.9805175050
V 1.8612014840 1.8374487320 10.3803809520
V 1.8607518120 1.8413824210 13.8741987220
V 0.0852518250 2.9049924090 16.2675020790
O 1.8619357170 2.4276059620 8.3625691610
O 0.0848684190 2.2777207320 9.9399700650
O 0.0847791260 2.2874453270 14.3098828340 0 0 0
O 1.8623179290 2.4433047620 15.8839427440 0 0 0
O 0.0861083060 4.4959063880 16.3178602250 0 0 0
O 1.8614782980 0.2636846360 13.9235373950 0 0 0
O 1.8622673760 0.2595496930 10.3383279860 0 0 0
O 1.8581939010 2.2592782020 12.1275701260 0 0 0
O 0.0857950780 2.3444781120 6.2653423420 0 0 0
O 0.0846821030 4.4840844640 7.9409924030 0 0 0
V 0.0935683620 7.2401813620 8.0251650330
V 1.8565193750 6.2091319670 10.3944328880 0 0 0
V 1.8655458750 6.2765619920 13.8499759050 0 0 0
V 0.0959067820 7.2754920660 16.2387669640 0 0 0
O 1.8608351070 6.7763575470 8.4345549930 0 0 0
O 0.0919959840 6.6926864870 10.0746317440
O 0.0946929800 6.7633040780 14.1867175340
O 1.8595914140 6.8186335500 15.8330476760
O 0.0964216420 8.8673040780 16.1921998710
O 1.8315906640 4.6908744600 13.8011008910
O 1.8591136090 4.6237302570 10.4619503890
O 2.0122207810 6.7870982200 12.1077814720
O 0.0926645250 6.8836065790 6.2758763090
O 0.1026166800 8.8303384190 8.1103704040
V 0.1069733170 11.5046166850 8.0019606310
V 1.9191440580 10.8278812290 10.4705094550
V 1.9043340990 10.7822047540 13.8603738900
V 0.1137529100 11.5132052710 16.3250897060
O 1.9051484720 11.2107466210 8.4431077080
O 0.1080352460 11.0592145380 10.0281575220
O 0.1140564400 11.1256753250 14.2997765650
O 1.9022931080 11.1662333770 15.8837523700
O 0.1262118460 13.1047798650 16.4856432270
O 2.0090406690 9.1931364110 13.7091410260
O 2.1179401550 9.2327204850 10.6121995190
O 1.8516454990 11.3312136220 12.1629279150
O 0.1126400890 10.9448101650 6.3082764120
O 0.0817751510 13.0971324250 7.8518672630
V 3.6386140520 2.8956808170 7.9848316810
V 5.4149920910 1.8368770040 10.3802890440
V 5.4149324650 1.8414576550 13.8739234780
V 3.6387826600 2.9087421410 16.2637438090
O 5.4145242090 2.4251246470 8.3614493990
O 3.6382647280 2.2786147420 9.9423454050
O 3.6381062700 2.2915439630 14.3055560120 0 0 0
O 5.4142507080 2.4407529230 15.8854378540 0 0 0
O 3.6408969120 4.4997704450 16.2980944730 0 0 0
O 5.4135269020 0.2635639980 13.9221214900 0 0 0
O 5.4137026740 0.2588389110 10.3390652330 0 0 0
O 5.4160774490 2.2588453910 12.1272145800 0 0 0
O 3.6364153260 2.3614237900 6.2657744620 0 0 0
O 3.6406283710 4.4883702950 7.9621920700 0 0 0
V 3.6446994680 7.2208174590 8.0114744590
V 5.4322181670 6.2102440910 10.3955362620 0 0 0
V 5.4314062640 6.2701808450 13.8522020830 0 0 0
V 3.6500907560 7.2424740220 16.2483978460 0 0 0
O 5.4298006790 6.7852149690 8.4346135440
O 3.6447694810 6.7207680200 10.0251052940
O 3.6496136210 6.7062237950 14.2656731250
O 5.4383490730 6.8148025220 15.8345109570
O 3.6557800000 8.8327008970 16.2463336280
O 5.4621733650 4.6840359090 13.8054116460
O 5.4268637860 4.6245828280 10.4572159420
O 5.2829825230 6.7797636070 12.1111067180
O 3.6447330090 6.8042695620 6.2736144090
O 3.6398999850 8.8096955850 8.0367497400
V 3.6728331470 11.6376697030 8.0076388910
V 5.4090527990 10.7966440310 10.4728242830
V 5.4253123360 10.8030486110 13.8573124860
V 3.6614588780 11.6149744760 16.3109804700
O 5.4221100440 11.1617081660 8.4421931210
O 3.6733072080 11.3422871710 10.0619683900
O 3.6618190730 11.2777372900 14.2633262070
O 5.4283281550 11.1893737130 15.8826680170
O 3.6459845300 13.2126940460 16.3994198340
O 5.3236596040 9.2145935150 13.7124091290
O 5.2019423680 9.2047503660 10.6335216540
O 5.4713457230 11.3437807780 12.1521884490
O 3.6637625300 11.0942159890 6.3042828770
O 3.7086975340 13.2321442870 7.8996685920
H 1.5766072020 24.1628885100 19.7389454980
H 2.2308956510 22.8746660850 20.7848474700
H 0.4847088430 23.0027224170 20.5616175270
H 5.3099427700 19.2387655800 19.9484621540
H 3.5981961460 19.6047006110 19.7085273590
H 4.7631510890 20.9329871220 19.9605159490
