&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 3.6161059280 8.6690941380 11.4049722950 1 0 1
C 5.7070535930 26.2650480600 10.3906388950
C 6.2426683110 27.6669141720 10.6864908930
C 3.9513316350 27.7093728320 10.5962656780
O 5.0563255610 28.4979698220 10.5364036990
H 6.6204682730 27.7904560270 11.7149402960
H 7.0060952970 28.0167547450 9.9752445460
H 6.1037519450 25.4913706990 11.0597269970
O 2.8164450520 28.1386801530 10.6060898570
O 4.2794092420 26.3957714070 10.6318930980
H 5.8421868360 25.9703074810 9.3360229050
C 4.9932402790 26.9476837990 3.7899673810
C 5.6143001910 25.8397766730 4.6437863320
C 3.3348551020 25.5911589170 4.5949155140
O 4.4941611350 24.9384240050 4.8799246930
H 6.4134674900 25.2817771900 4.1308812600
H 5.9693294340 26.2024180720 5.6225026080
H 5.1427591990 26.8015811800 2.7104093500
O 2.2317319220 25.1275135840 4.8094458900
O 3.5656302930 26.8065850100 4.0643583290
H 5.3010274550 27.9600512540 4.0816039900
C 2.2403436440 26.8861961410 7.6224889580
C 1.8570449530 28.2091491630 6.9499981020
C 4.1407317170 28.0692602160 7.0957481950
O 3.1198481850 28.9297680110 6.8862547450
H 1.4881793260 28.0794852720 5.9187862110
H 1.1369388370 28.8075963900 7.5276299900
H 1.8075949390 26.0080726620 7.1235121790
O 5.3152484870 28.3431063410 6.9755849330
O 3.6839216470 26.8318632680 7.4492371980
H 2.0283791030 26.8747038960 8.7030015860
C 2.9711448550 30.2541077800 1.4379617910
C 3.5682683480 31.2007991630 0.3955750820
C 5.2600294170 30.0718121020 1.4312841560
O 4.9883802050 31.1868016470 0.7103991870
H 3.4415411180 30.8235812840 -0.6322619070
H 3.2094578800 32.2365093480 0.4735023960
H 2.1789008990 29.6010255020 1.0422007740
O 6.3711628760 29.6814426800 1.7140876250
O 4.1147460890 29.4351367190 1.8094754370
H 2.6107339670 30.7729716190 2.3426769720
O 6.5826030300 14.9793289010 14.4693001630
C 5.8064968390 14.6627253230 13.4205319490
O 5.3078911920 13.5587183970 13.2593466540
C 5.7040479370 19.5351927030 13.6621446770
C 5.3223914720 18.3367035920 12.8144968200
C 4.6353937220 18.3691584270 11.6050867390
C 4.5064603120 17.2023016760 10.8567824290
C 4.9491930590 15.9470736180 11.3017714710
C 5.5311601970 15.8864503720 12.5892180700
C 5.7793462810 17.0940289940 13.2495363710
H 4.2186981320 19.2905947570 11.1973861420
H 4.0319806270 17.2617777160 9.8774861940
H 6.3497726170 17.0376561910 14.1751286300
H 6.7487484350 14.1708838210 15.0438192650
C 4.8801778310 14.8108952460 10.3214924810
O 5.4190171280 13.7220465540 10.4517041450
O 4.2095577340 15.1802328030 9.2132075430
H 4.1219164270 14.3867644580 8.6056862710
C 5.4590865910 20.9075184600 13.1005429600
C 5.6902160180 21.4162173660 11.7525751910
C 5.1945272760 21.9908444010 13.9112139640
C 5.1854741020 23.2175816660 13.0699095540
O 5.4755939790 22.8365622880 11.7715103760
O 4.9754846510 24.3657602010 13.3798770710
O 6.0325470720 20.9015287590 10.7101752220
C 4.9365769930 21.9550912700 15.2881492340
C 4.8265259300 20.7150347150 15.8997263260
C 5.2619125700 19.4525505380 15.2030347590
C 4.5559561780 18.2469792080 15.7087226880
C 4.4119992050 20.5841097790 17.2604051900
C 4.0952717000 19.3674124210 17.8261598910
C 4.0624409600 18.2066352790 16.9708374560
H 4.7327410350 22.8779613420 15.8378358280
H 4.2797683130 21.5041886960 17.8414047020
C 3.7579625290 19.2285639080 19.2737061640
H 3.6418993380 17.2734293010 17.3601111590
H 4.5419145100 17.3351207080 15.1114961030
H 6.2646287940 19.3379107120 15.7276822440
H 6.8098099560 19.4292610410 13.7066596590
O 3.0930919610 15.3153546740 14.5038470670
C 2.2638167100 15.0123193370 13.4753360350
O 1.7947084720 13.9005587560 13.3137364840
C 2.1758475840 20.0120323590 13.3802920530
C 1.6958374760 18.7022349080 12.7539721760
C 1.0414597210 18.6492353500 11.5242608870
C 0.9227779010 17.4454327470 10.8389832110
C 1.3789429910 16.2249496660 11.3546816980
C 1.9303109800 16.2370290670 12.6589262700
C 2.1210878410 17.4765390160 13.2877388810
H 0.6183008010 19.5425324790 11.0660616770
H 0.4576960550 17.4507110580 9.8521233270
H 2.6514684770 17.4626773710 14.2390416240
H 3.2331990650 14.4823449270 15.0477116590
C 1.3276676810 15.0298742330 10.4368011330
O 1.9453797680 13.9893706220 10.5796279000
O 0.5480455830 15.2832832810 9.3622991440
H 0.5107513570 14.4591778750 8.7950225440
C 1.9572287760 21.2494199800 12.5426113060
C 2.2776203670 21.4629785880 11.1215478290
C 1.6047895500 22.4646696920 13.0553939730
C 1.5636939170 23.4578845320 11.9448707850
O 1.9832251810 22.8016364050 10.7866008060
O 1.2287007070 24.6127102540 11.9548110470
O 2.7530375730 20.7243945810 10.2869288890
C 1.3239825870 22.7326466980 14.4153794210
C 1.3553865850 21.6912664940 15.3110150110
C 1.8626237830 20.3123521610 14.9261474950
C 1.2503593620 19.2483462710 15.7673041350
C 1.0050894590 21.9065579020 16.6790960530
C 0.7803774140 20.8750654210 17.5533025100
C 0.8128848490 19.5251694910 17.0249796550
H 1.0978710180 23.7506164760 14.7443020940
H 0.8802066160 22.9453781000 17.0044036040
C 0.4273979410 21.0913942560 18.9909289860
H 0.4659782950 18.7050228530 17.6653995150
H 1.2747021660 18.2117741810 15.4260365340
H 2.8899287060 20.3647773640 15.3916681660
H 3.2685581380 19.8693535380 13.3615935500
H 0.5359558210 22.1434243210 19.2907784540
H 4.5947769550 18.7372328470 19.8041686630
H 1.0653329700 20.4826775100 19.6523801130
H -0.6138984360 20.7829503380 19.1944145410
H 2.8805967060 18.5772308720 19.4264885490
H 3.5809404680 20.1936192440 19.7691558490
V 0.0898539570 2.8293222870 7.7185274460 0 0 0
V 1.8686015700 1.8092233080 10.1236274560 0 0 0
V 1.8670956290 1.8355818030 13.6065465180 0 0 0
V 0.0903299610 2.8492783220 16.0128489560 0 0 0
O 1.8673755920 2.3633069100 8.1023575930 0 0 0
O 0.0895664070 2.2292508410 9.6799282930 0 0 0
O 0.0904629880 2.2637799360 14.0472169450 0 0 0
O 1.8669734450 2.3865378370 15.6271358880 0 0 0
O 0.0946836980 4.4393577800 16.0730229720
O 1.8836306180 0.2540053270 13.6369285670 0 0 0
O 1.8868169810 0.2292887970 10.1157366520 0 0 0
O 1.8619879580 2.2632765550 11.8630533210 0 0 0
O 0.0891481850 2.2751495810 6.0048320540 0 0 0
O 0.0906260870 4.4206500420 7.6699892580
V 0.0981479010 7.2426456200 7.7483908950
V 1.8504465950 6.2030589770 10.1147466560
V 1.8616569440 6.2389231150 13.5829618090
V 0.0918285050 7.2594219640 15.9685209960
O 1.8678371080 6.7819339460 8.1531367760
O 0.0940697210 6.7118864640 9.8002379040
O 0.0943794080 6.7362096220 13.9183322050
O 1.8566444370 6.7982642370 15.5643334220
O 0.0893829900 8.8516834150 15.9274227920
O 1.8242047720 4.6528430650 13.5446208270
O 1.8436687990 4.6172898010 10.1582248800
O 2.0031460380 6.7449576030 11.8406938190
O 0.0915694970 6.8603912520 6.0028479180
O 0.1019953730 8.8319988090 7.8091311460
V 0.1011877570 11.5508428790 7.7416665600
V 1.9037125320 10.7817547290 10.1853385160
V 1.8913453750 10.7828400590 13.5625053760
V 0.1098990320 11.5242232920 16.0438277590
O 1.8866352860 11.1729301240 8.1602875090
O 0.0976210920 11.0469463730 9.7443202120
O 0.1082884450 11.1355683550 14.0067178760
O 1.8889658910 11.1556703550 15.5942421320
O 0.1335489300 13.1201692460 16.1750860390
O 1.9848818000 9.1952047420 13.3976125160
O 2.0921523000 9.1890712710 10.3627596110
O 1.8490285960 11.3532574200 11.8610080050
O 0.1060942290 11.0065837550 6.0364528930
O 0.1218727680 13.1473659010 7.6647661340
V 3.6426076650 2.8347717620 7.7182853000 0 0 0
V 5.4150944940 1.8017903960 10.1222094140 0 0 0
V 5.4153859380 1.8330381710 13.6118256420 0 0 0
V 3.6408583800 2.8551619910 16.0113496380 0 0 0
O 5.4179035660 2.3676559970 8.1015627220 0 0 0
O 3.6418587170 2.2568257280 9.6859225830 0 0 0
O 3.6397346590 2.2879188480 14.0410631500 0 0 0
O 5.4173745960 2.3964544230 15.6273072170 0 0 0
O 3.6396820690 4.4445972370 16.0691745780
O 5.3967258580 0.2573544220 13.6692875630 0 0 0
O 5.3950726040 0.2243326230 10.0951968800 0 0 0
O 5.4209006820 2.2450774310 11.8622421820 0 0 0
O 3.6423548040 2.2830587950 6.0045736620
O 3.6425609490 4.4244135930 7.6707007220
V 3.6552662820 7.2313892360 7.7353803150
V 5.4299569170 6.2447045300 10.1402527630
V 5.4319619500 6.2456806610 13.5811348250
V 3.6460111070 7.2250203500 15.9716378570
O 5.4318773030 6.7918380520 8.1633961810
O 3.6394857320 6.7234038570 9.7543503130
O 3.6449858650 6.6707759740 13.9948448200
O 5.4368881970 6.7895721310 15.5593249850
O 3.6513549340 8.8139364100 15.9504809420
O 5.4636401670 4.6600525760 13.5172751330
O 5.4325196270 4.6593408760 10.1970933220
O 5.2787591230 6.7994797870 11.8548127280
O 3.6545905220 6.8033530110 6.0027971690
O 3.6477897040 8.8217897240 7.7574954880
V 3.6475451670 11.5964709360 7.6984534760
V 5.3888103140 10.7760204270 10.1676945350
V 5.4183135790 10.8028816510 13.5752508300
V 3.6511050220 11.6049132970 16.0161171930
O 5.4119388930 11.1936895610 8.1479933400
O 3.6420766700 11.3073552120 9.7619120480
O 3.6465747140 11.2593960290 13.9816286560
O 5.4257474310 11.1974276610 15.6019562820
O 3.6307571360 13.2015844430 16.1296766600
O 5.3270954230 9.2108915850 13.4733169240
O 5.1931814580 9.1783393030 10.2998669530
O 5.4631693040 11.2770273330 11.8505436380
O 3.6487575050 11.0475670560 6.0011548950
O 3.6385379860 13.1886020120 7.5486108120
