&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 1.9593735000 10.1534294880 6.3304805170 1 0 1
C 5.8639740930 26.4227993650 11.5414800150
C 6.2745200600 27.6346695090 10.7013676960
C 3.9957310440 27.6091207350 10.9568902210
O 5.0427312800 28.4037567180 10.6136175300
H 7.0475615470 28.2568704810 11.1766559640
H 6.5677193920 27.3714244770 9.6717103160
H 6.1458962380 26.5208208530 12.6012981800
O 2.8343874400 27.9383339740 10.8284485590
O 4.4128319460 26.4187880350 11.4481010090
H 6.2344894020 25.4621939910 11.1585160800
C 4.5377131390 27.0381037720 3.6392346820
C 5.2441174300 25.9241064840 4.4117828430
C 2.9685396500 25.7008929880 4.6229820890
O 4.1468469680 25.0362195960 4.7758544460
H 5.9616021340 25.3565014580 3.8011258620
H 5.7200862130 26.2750439540 5.3422031060
H 4.5528366090 26.8858366690 2.5491923460
O 1.8957943150 25.2502346000 4.9689387120
O 3.1515525920 26.9175853630 4.0758417510
H 4.8909562690 28.0484240720 3.8830124500
C 2.2061734660 26.3984533350 8.0862141830
C 1.8216430850 27.7389958950 7.4347912120
C 4.1136890310 27.5478388240 7.4915109720
O 3.1000906930 28.3871984440 7.1917529050
H 1.3085723280 27.6194888330 6.4677130970
H 1.2251533520 28.3883129040 8.0927504310
H 1.8085110260 25.5315019260 7.5379182550
O 5.2888238540 27.7988976890 7.3278081970
O 3.6539917620 26.3643355160 7.9869288630
H 1.9424842490 26.3491276340 9.1530156500
C 2.9537147410 30.3805987600 1.3519576940
C 3.5085005220 31.2419808480 0.2162897970
C 5.2466010910 30.2285959540 1.2959770950
O 4.9359146620 31.2769902820 0.4945367910
H 3.3634846990 30.7743234730 -0.7718621200
H 3.1320811580 32.2745570430 0.2136772370
H 2.1627305280 29.6839916970 1.0364457200
O 6.3698854860 29.8745927590 1.5765073270
O 4.1199588770 29.6120464890 1.7594303200
H 2.6069926680 30.9680469430 2.2191932730
O 2.6205668510 15.2647709580 14.5632893820
C 1.9045275770 15.0041721780 13.4463708050
O 1.2299941350 14.0020282290 13.2934244520
C 3.0564113340 19.6741192750 12.9939151760
C 2.6429539620 18.5248422250 12.2268092550
C 2.4591924990 18.4200293300 10.8342782540
C 2.0289366290 17.2202715970 10.2982262110
C 1.8230735440 16.0676457500 11.0815710350
C 2.0536470810 16.1406501680 12.4707194950
C 2.4072514630 17.3779992880 13.0064290040
H 2.6402407090 19.2817700920 10.1922516340
H 1.8571845630 17.1443789120 9.2228658130
H 2.5318989600 17.4504562750 14.0892062940
H 2.6154662820 14.4698895810 15.1629587780
C 1.4157317220 14.8329385780 10.3318658360
O 1.8310722230 13.7016190340 10.5317756220
O 0.5738074410 15.1753131660 9.3432966660
H 0.3202684850 14.3564719400 8.8138917620
H 2.8373149540 19.5366156340 14.0563190460
C 3.7111807070 20.8428129930 12.7404186100
C 4.1680740090 21.3734142820 11.4386553450
C 4.1177753080 21.8122170080 13.7442583640
C 4.7275956410 22.9445540510 13.0162260450
O 4.7487342210 22.6261149510 11.6441645480
O 5.2186112460 23.9719610190 13.4147725260
O 4.1342705830 20.8987403520 10.3257981830
C 4.0667053060 21.9052012190 15.1074446870
C 3.6762545330 21.0089665770 16.1782031190
C 3.8014602320 19.6020171990 16.1778107010
C 3.3974067690 18.8660598150 17.2882513280
C 3.1969893850 21.6328436140 17.3475861780
C 2.7613459290 20.9091806140 18.4571119820
C 2.8646339970 19.5101417700 18.4084858040
H 4.3647571430 22.8991672560 15.4679480450
H 3.1287885150 22.7261046880 17.3648922810
C 2.2337079460 21.6334534650 19.6556206960
H 2.5313150770 18.9187417460 19.2680788750
H 3.5088487250 17.7769809820 17.2842618400
H 4.2632948420 19.0856844480 15.3333977130
O 6.1348420990 15.3270408500 15.2286605770
C 5.6060028770 15.0117321570 14.0265844010
O 5.1008464650 13.9310963690 13.7733452280
C 6.7645121520 19.7590464360 13.5527796840
C 6.2986680530 18.5767503180 12.8479838020
C 6.0312435610 18.4667505090 11.4711086790
C 5.6260165210 17.2603835360 10.9288386020
C 5.4863342440 16.0888836750 11.6889902450
C 5.7238127450 16.1748013770 13.0835910740
C 6.0921623100 17.4125335810 13.6253374060
H 6.1554185240 19.3259467460 10.8174771380
H 5.4336485620 17.2066616790 9.8560663950
H 6.2627737780 17.4644912340 14.7031632460
H 6.1932891360 14.4924720890 15.7763054530
C 5.1800501370 14.8449100480 10.8876935280
O 5.6468199780 13.7329480780 11.0605209270
O 4.3742930060 15.1611583160 9.8537107230
H 4.2045113600 14.3484432480 9.2968707360
H 6.6827969130 19.6439420230 14.6373613330
C 7.3095777690 20.9617629540 13.1690803860
C 7.6369572370 21.3875181530 11.7744166820
C 7.7416619060 22.0644835750 14.0222797290
C 8.3374424550 23.0907540080 13.1291341370
O 8.2528474230 22.6318784400 11.8040062560
O 8.8452406650 24.1558180340 13.3732305260
O 7.4722794860 20.8403538190 10.7075349250
C 7.6505238430 22.4528599900 15.3358926090
C 7.1301762830 21.8858497060 16.5573804410
C 7.0628420570 20.5169766630 16.8892699030
C 6.5189746990 20.1235807820 18.1022756250
C 6.6926101500 22.8266274280 17.5185796790
C 6.1128167740 22.4417503330 18.7274522890
C 6.0200974390 21.0686989620 19.0015538410
H 8.0153492240 23.4815631050 15.4732996060
H 6.8264479540 23.8899606170 17.2995886610
C 5.6578223520 23.4769700510 19.7168693700
H 5.5830956090 20.7463075530 19.9516148740
H 6.4886662980 19.0605823600 18.3613995610
H 7.5291846400 19.7703671940 16.2427811050
H 1.6688984050 22.5281980050 19.3532002220
H 4.8805463560 24.1315673260 19.2894893810
H 6.4962804700 24.1356382000 20.0041292300
H 5.2638928150 23.0176298820 20.6344805520
H 3.0591749720 21.9645721270 20.3034395600
H 1.5729077440 21.0075304220 20.2703938870
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 -0.1852500620 4.4079716790 16.3819336840
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 -0.1868764800 4.4183416440 7.9945221670
V -0.1888032570 7.1927031740 8.0663930890
V 1.5713996340 6.2320520230 10.4813440900
V 1.5672881720 6.2408049940 13.9114038640
V -0.1950369750 7.1915224960 16.3302985920
O 1.5659312630 6.6697489680 8.4524472630
O -0.1975507550 6.6942420050 10.0665011160
O -0.2024533150 6.6970926060 14.3281344030
O 1.5613939510 6.6722245210 15.9446501120
O -0.0689943170 8.7875147180 16.3769882400
O 1.5703040090 4.6540580390 13.8590300130
O 1.5756641950 4.6447614600 10.5347914660
O 1.5709725160 6.7495328070 12.1943752150
O -0.2244604960 6.7273617250 6.3413585430
O -0.0524998230 8.7884241850 8.0213404240
V -0.1362825400 11.5636099120 8.0454212940
V 1.6667810100 10.7943015180 10.4874378430
V 1.6388733510 10.7369999870 13.9180786210
V -0.1415707470 11.5945013140 16.3587564440
O 1.6736500330 11.2626479870 8.4797725280
O -0.1361363700 11.1467333500 10.0370667620
O -0.1472688080 11.1514219690 14.3661745720
O 1.6555911980 11.2328488920 15.9136564130
O -0.1642832140 13.1775202460 16.5500031150
O 1.6548965480 9.1504435320 13.8639205280
O 1.6890021030 9.2077769650 10.5253568140
O 1.6391156780 11.2649153960 12.2145717220
O 0.0487907110 10.9778305410 6.3403500400
O -0.2311952470 13.1517401210 7.8797957950
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 3.3849477170 4.4206480670 16.3688301520
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 3.3826667880 2.2694071730 6.3351109500
O 3.3888455830 4.4255438570 8.0150530360
V 3.3198684270 7.1534134560 8.0429970290
V 5.1229316650 6.2894404370 10.4768613140
V 5.1196499040 6.2888347670 13.9200332310
V 3.3157357050 7.1500652830 16.3530793480
O 5.1186019990 6.8696713570 8.4733937160
O 3.3359909590 6.6980817970 10.0530494540
O 3.3336115620 6.6994495500 14.3419088270
O 5.1146960660 6.8613723870 15.9248173470
O 3.1618223120 8.7471673810 16.5428849220
O 5.1248844820 4.7011060300 13.8933241130
O 5.1273176620 4.7012244220 10.5020639530
O 5.1108015350 6.7768973360 12.1980107110
O 3.3612420120 6.6125582170 6.3411896030
O 3.1607257190 8.7500664500 7.8533168670
V 3.4652998690 11.6848780460 8.0800901830
V 5.2110054310 10.7000520390 10.4853997770
V 5.1877614830 10.7075350050 13.9402154070
V 3.4241350410 11.7146560630 16.3132039740
O 5.1979244640 11.0994151010 8.3919013210
O 3.4647762830 11.2110023220 10.0653311270
O 3.4252325250 11.2028572720 14.3366569610
O 5.1820817440 11.1881618990 16.0033801250
O 3.4219760330 13.3074627980 16.3661104720
O 5.1543345800 9.1185931510 13.9442763010
O 5.1727064650 9.1110135210 10.4911354040
O 5.2147018180 11.1449849780 12.2154670280
O 3.2920227750 11.1809103970 6.3370565840
O 3.5712653200 13.2761931450 8.0320000340
