&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 -0.9753472180 25.1944857990 12.0795667480 1 0 1
C 2.3727904820 22.9850095710 8.7525656940
C 3.0220760160 24.0284803100 9.6724261360
C 0.7488291680 24.1442603750 9.8579590820
O 1.8805259010 24.8122390350 10.1359543750
H 3.4982894660 23.5854744540 10.5589762090
H 3.7203187350 24.7103496640 9.1635718720
H 2.6947331530 21.9585178220 8.9748501370
O -0.3523404330 24.5025599290 10.2590435970
O 0.9529735670 23.0779885550 9.0872608740
H 2.4701733060 23.2173833910 7.6812871660
C 4.6435047460 26.5280875030 4.9778220560
C 5.1496989960 25.1756637850 5.4834456090
C 2.8585383860 25.2550526220 5.6200189930
O 3.9560723920 24.5922971240 6.0789016540
H 5.4931990770 24.5189643620 4.6682256420
H 5.9288086780 25.2494455220 6.2585069320
H 5.0201759850 26.7905236130 3.9805112680
O 1.7205155100 24.9092115760 5.8587575920
O 3.2043464660 26.3363410360 4.8851849190
H 4.8237767410 27.3498119220 5.6912669750
C 1.2346303780 27.8168877510 7.5680775000
C 0.7214340780 27.8779664830 9.0067225990
C 3.0174604050 27.8972337000 9.0043281570
O 1.9260229930 28.2077233720 9.7560797820
H -0.0356279990 28.6569314680 9.1836500520
H 0.3379932290 26.9122452840 9.3755156890
H 1.1320760070 28.7797303670 7.0389540870
O 4.1580375900 27.9271043430 9.4010076190
O 2.6517511900 27.5434822710 7.7372206820
H 0.8033671190 27.0042043140 6.9662840050
C 2.2489283880 26.7826758480 1.0791518460
C 2.7472973290 28.0750137640 1.7282524890
C 4.5161163930 26.8596869130 0.9807926600
O 4.1904969950 27.8628569960 1.8152810380
H 2.5787865360 28.9674166160 1.1049239430
H 2.3683985280 28.2344851070 2.7468351060
H 1.4674249840 26.9368414310 0.3218979610
O 5.6677699180 26.4980179240 0.7798692870
O 3.4476534340 26.2958253890 0.4067887530
H 1.9411810680 26.0128277240 1.8055661630
O 3.0843125980 15.0008127530 14.4977429570
C 2.2469583210 14.6609430700 13.4990326810
O 1.7701158530 13.5531032060 13.3533066580 1 0 1
C 1.4913503020 19.4179116210 13.7828174500
C 1.5511297390 18.3276639630 12.8491973560
C 1.1761669370 18.3508891350 11.4896814760
C 1.1803804050 17.1730286760 10.7648424170
C 1.5437704710 15.9205904210 11.3105198720
C 1.9199391980 15.8836176550 12.6719680740
C 1.8945752970 17.0766159510 13.3925529220
H 0.8466669820 19.2775188480 11.0176113570
H 0.8726226980 17.1963054730 9.7187406590
H 2.1226940540 17.0282080990 14.4572414790
H 3.2707744460 14.1965043260 15.0828757980
C 1.4925089490 14.7242072470 10.3858589210
O 2.0029725040 13.6346865900 10.5891379500 1 0 1
O 0.8095635910 15.0491407220 9.2751249290
H 0.6815464230 14.2282732140 8.6963309180
H 1.5774906960 19.0812948570 14.8183474300
C 1.3052418930 20.7757732360 13.6332790790
C 1.6094283110 21.5239869080 12.4128427950
C 0.8373098360 21.7322075520 14.6240799510
C 0.7127116690 23.0165089840 13.9013096930
O 1.2252619180 22.8794090940 12.6204194370
O 0.1942434910 24.0791852400 14.2145676790
O 2.1785866910 21.2320891950 11.3853756910
C 0.4588765920 21.7476355480 15.9536779160
C 0.2355870030 20.8083577560 17.0378971710
C 0.2571823750 19.3900124590 16.9921660060
C -0.0688797660 18.6097921650 18.1063404520
C -0.1296640950 21.3828920910 18.2846006640
C -0.4520016640 20.6084956110 19.3947313070
C -0.4305446470 19.2108214320 19.3097882220
H 0.2287235160 22.7746215210 16.2706571910
H -0.1596350920 22.4743072210 18.3667970010
H -0.7143432190 21.0944583070 20.3391196770
H -0.7035922580 18.5988842500 20.1748451600
H 2.9753240680 16.7340458360 17.3883296390
H 0.5493992370 18.8669635910 16.0847347950
O 6.7874473090 15.0363400790 14.7208299950
C 5.9628080960 14.7204602760 13.7044279480
O 5.4653537990 13.6213830190 13.5457297570 1 0 1
C 5.1961375030 19.5241541160 14.1514512400
C 5.1202365120 18.3472891180 13.1908459530
C 4.5712074800 18.3640695400 11.9105518910
C 4.6123850750 17.2132821780 11.1228514800
C 5.1011365930 15.9784730280 11.5837570850
C 5.6230360080 15.9480193360 12.8975054080
C 5.6889256500 17.1466368230 13.6183772950
H 4.1053216510 19.2684408410 11.5114909560
H 4.2077362120 17.2580533860 10.1100439290
H 6.1689235230 17.1003503330 14.5974841780
H 6.9463568320 14.2142015890 15.2919514000
C 5.0689398980 14.8011530690 10.6289975140
O 5.6175281850 13.7222092690 10.7859103240 1 0 1
O 4.3597960580 15.1224580580 9.5266148710
H 4.2764988400 14.3113788410 8.9356874850
C 4.8539324060 20.9025008290 13.6455874170
C 5.2919284780 21.5321346840 12.4403364490
C 4.3151382660 21.8735078330 14.4839010620
C 4.3385616690 23.1737196130 13.8121741140
O 4.9251733510 23.0072579770 12.5706563060
O 3.9677626130 24.2663147010 14.2113408520
O 5.8909757640 21.2081565510 11.4394813200
C 3.9122789850 21.6754573490 15.8073968350
C 3.9208362120 20.3953962020 16.3304870360
C 4.5765453630 19.2510536300 15.6068250770
C 3.9480675910 17.9346207760 15.9230817340
C 3.3941329110 20.1134741170 17.6189443440
C 3.1411413770 18.8264349190 18.0231686270
C 3.3307154980 17.7334201970 17.1180488130
H 3.5396744040 22.5127324590 16.4018891200
H 3.0936833980 20.9561555250 18.2495111770
H 2.7161609410 18.6375793290 19.0139105810
H -0.0491023560 17.5186922570 18.0175331280
H 4.1056652750 17.0865644780 15.2558736380
H 5.5035099580 19.1699876580 16.2531255720
H 6.2861239670 19.5854056160 14.3515198910
V 0.1968849150 2.8963787830 7.9159422900 0 0 0
V 1.9723745350 1.8465387090 10.3150705380 0 0 0
V 1.9753932880 1.8495294990 13.8093654200 0 0 0
V 0.2001840740 2.9055572560 16.2036498860 0 0 0
O 1.9741473830 2.4326618880 8.2956956560 0 0 0
O 0.1962758620 2.2841998540 9.8743422570 0 0 0
O 0.1988763790 2.2917446000 14.2460756890 0 0 0
O 1.9764183950 2.4390943700 15.8240691760 0 0 0
O 0.2000969500 4.4938925960 16.2506745160
O 1.9799840780 0.2718853550 13.8572962670 0 0 0
O 1.9719740250 0.2689202200 10.2717642790 0 0 0
O 1.9710686040 2.2666945490 12.0624547230 0 0 0
O 0.1974184900 2.3488056530 6.2018689220 0 0 0
O 0.1925120950 4.4847750080 7.8683957580
V 0.1924174220 7.2219906340 7.9258914310
V 1.9689365390 6.2395080770 10.3263050730
V 1.9698934640 6.2413321710 13.7686843150
V 0.1919375270 7.2222077050 16.1665987210
O 1.9676357860 6.7846240350 8.3263442290
O 0.1919640250 6.6664974400 9.9182132950
O 0.1921926780 6.6672105440 14.1761899350
O 1.9691005610 6.7933139070 15.7658405880
O 0.1870660370 8.8145348390 16.1330085510
O 1.9692009690 4.6510317990 13.7479268460
O 1.9695134940 4.6492495080 10.3529540360
O 1.9696620900 6.7178813690 12.0472444810
O 0.1920587340 6.8020426490 6.1891449890
O 0.1959182940 8.8146750000 7.9532923090
V 0.1915236860 11.4659964000 7.8762491390
V 1.9714267810 10.6285111120 10.3167915530
V 1.9729607030 10.6288980450 13.7454446500
V 0.2015065110 11.4621191740 16.1907237980
O 1.9743016000 11.1240056280 8.3063012200
O 0.1921817970 11.0610159750 9.8967377080
O 0.1978509100 11.0579452950 14.1755489030
O 1.9800268750 11.0873196910 15.7669142570
O 0.2264342650 13.0637877190 16.3230177240
O 1.9806878520 9.0406060370 13.7143440640
O 1.9758087790 9.0399199880 10.3486681410
O 1.9683973590 11.1035297230 12.0285597880
O 0.1926639080 10.9258030100 6.1770462240
O 0.1775509890 13.0656719580 7.7302420210
V 3.7521771180 2.8988694980 7.9198118810 0 0 0
V 5.5264733340 1.8445707280 10.3161662120 0 0 0
V 5.5276230020 1.8509870100 13.8094175190 0 0 0
V 3.7529008750 2.9085649100 16.2017059800 0 0 0
O 5.5268375290 2.4244279380 8.2946202210 0 0 0
O 3.7505047200 2.2880036270 9.8779422990 0 0 0
O 3.7516991940 2.3039391360 14.2410215560 0 0 0
O 5.5282795940 2.4402654320 15.8241129790 0 0 0
O 3.7508592600 4.4966617810 16.2473206440
O 5.5226889910 0.2733729680 13.8572681860 0 0 0
O 5.5249128500 0.2668370620 10.2773729830 0 0 0
O 5.5273646190 2.2690636120 12.0625935970 0 0 0
O 3.7511520040 2.3491698150 6.2014089300
O 3.7544731870 4.4869720710 7.8735929240
V 3.7442593300 7.2194565410 7.9221268710
V 5.5213010470 6.2399491020 10.3263598560
V 5.5223694570 6.2369446370 13.7693722710
V 3.7472444080 7.2209801170 16.1712180300
O 5.5225176160 6.7911065820 8.3272730430
O 3.7450236090 6.6678919430 9.9158263490
O 3.7467310700 6.6671872490 14.1786851980
O 5.5232585160 6.7859791030 15.7664304070
O 3.7535004350 8.8131821530 16.1601734370
O 5.5244209120 4.6466865760 13.7489346190
O 5.5215319830 4.6496232510 10.3500006970
O 5.5206240680 6.7139956270 12.0485406750
O 3.7449219500 6.7840205580 6.1890372340
O 3.7406471230 8.8113737020 7.9292401220
V 3.7528557640 11.5226160830 7.8999350980
V 5.5245516840 10.6222934170 10.3251595390
V 5.5232901010 10.6442912010 13.7463971880
V 3.7467374720 11.5119419050 16.1795397020
O 5.5196846510 11.0965445910 8.3112817370
O 3.7505727260 11.0721402500 9.9103639450
O 3.7457357850 11.0799291900 14.1608073650
O 5.5224088870 11.1201470560 15.7640127040
O 3.7244288840 13.1191118950 16.2328381410
O 5.5146995610 9.0564032620 13.7081381880
O 5.5185217950 9.0345209260 10.3749587420
O 5.5325531880 11.1294185560 12.0321265790
O 3.7517395920 11.0348618010 6.1814890260
O 3.7768427420 13.1260079240 7.8418637260
