&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 3.7369416130 8.6040450730 11.5008090180 1 0 1
C 6.0750830260 26.6312745570 11.5028711300
C 6.5643951130 27.7203963450 10.5420169240
C 4.2818236260 27.8456913390 10.7417372550
O 5.3758813300 28.5270776860 10.3172065100
H 7.3500327650 28.3608293800 10.9694983530
H 6.8900326110 27.3193154060 9.5675880080
H 6.3529508240 26.8358449590 12.5485839030
O 3.1408041180 28.2077291610 10.5514371210
O 4.6273120210 26.7023091320 11.3868650020
H 6.3926701880 25.6166111660 11.2268841710
C 4.9351084120 27.5339592750 3.6365910550
C 5.3344588280 26.3197871500 4.4721300060
C 3.0473459450 26.4631053170 4.3632505750
O 4.0715492380 25.6084828330 4.6281433420
H 6.0602096810 25.6557678330 3.9771429040
H 5.7005215060 26.5964074390 5.4754904580
H 5.0844323730 27.3890895070 2.5569113620
O 1.8788899500 26.2052901210 4.5599652490
O 3.5033828950 27.6441378040 3.8750396100
H 5.4154304410 28.4679165370 3.9554636620
C 2.0225873820 28.1845997410 7.3499128450
C 1.7466082500 29.3754873240 6.4388820840
C 4.0069872980 29.0940178710 6.6573304650
O 3.0559296220 30.0059981840 6.3371411970
H 1.4313992880 29.0723783500 5.4263218090
H 1.0301124850 30.0982672320 6.8541417660
H 1.4774579750 27.2787222830 7.0515283540
O 5.1973390640 29.2606898270 6.5124770110
O 3.4452535080 27.9507067610 7.1539056230
H 1.8674670770 28.4036414700 8.4186453470
C 3.1122664940 30.4378962460 1.2246850660
C 3.6083724420 31.5060059560 0.2480512620
C 5.4066505740 30.3773516000 1.0932474640
O 5.0447374950 31.5297560810 0.4766876950
H 3.4336198690 31.2268725310 -0.8042713450
H 3.2113454570 32.5111814610 0.4466805070
H 2.3376332770 29.7790650290 0.8058591050
O 6.5460189660 30.0203993100 1.2952815210
O 4.3125780490 29.6540198310 1.4652372790
H 2.7699015680 30.8486653950 2.1895975010
O 2.8221703980 15.2331220650 14.4343394000
C 2.0541334470 14.9307013880 13.3661250610
O 1.5394095410 13.8464762850 13.1774497960
C 1.2301409840 19.7449190970 13.3151367020
C 1.5874456080 18.6144559390 12.4852770610
C 1.7722277250 18.5914206110 11.0859553980
C 1.8762734110 17.3842898950 10.4099703030
C 1.8860535680 16.1460353880 11.0757951890
C 1.9051588730 16.1554152000 12.4895044880
C 1.7213221070 17.3728845370 13.1498950750
H 1.7877813920 19.5143301170 10.5071505130
H 1.9494532920 17.3845084420 9.3201682810
H 1.6584171610 17.3563786820 14.2419756040
H 2.9503650670 14.4158699790 14.9991044290
C 1.8308534110 14.9077572080 10.2206923240
O 2.3213644850 13.8252677710 10.4845096760
O 1.1440173590 15.1848690410 9.0952119940
H 0.9884099440 14.3390898090 8.5778511220
H 0.9730029280 19.4265205920 14.3354437550
C 1.0884413560 21.1077166730 13.2014203260
C 1.3279867520 22.1827074180 12.2561387280
C 1.1508761640 23.4547064020 13.0113854380
C 0.5921928540 21.7702431490 14.4471385930
C 1.4278024790 22.1164003590 10.8837659660
H 7.0408303830 17.8735127500 6.0149120700
H 8.3008608520 18.8583665640 6.7931562270
O 0.6554186410 23.1377762960 14.2981673670
O 0.1367487780 21.2611682630 15.4481525110
O 1.2743625700 24.6067322610 12.6893971050
H 1.1560653350 21.1443621850 10.4582184950
H 7.4174992290 19.4944306010 5.3765631060
H 3.2799096740 21.1546677650 7.1048785560
O 6.5112420310 15.0961877010 14.7651815170
C 5.7541820110 14.7794979010 13.7036296300
O 5.2934285030 13.6743895830 13.4724135310
C 4.7867132470 19.5566860060 13.8024354540
C 5.0320652800 18.4285990210 13.0481250460
C 4.9732324970 18.5355057980 11.5467678540
C 5.2866207110 17.2816063930 10.8338537000
C 5.4236239270 16.0713417580 11.4398953330
C 5.4913681010 16.0189815550 12.8942896910
C 5.2765442000 17.1624938950 13.6294723030
H 3.8791146950 18.6563653800 11.3249705970
H 5.2917028300 17.3277137100 9.7425556820
H 5.3213988780 17.0994859950 14.7193405250
H 6.7088920810 14.2716061700 15.3119373720
C 5.4986806900 14.8677531740 10.5342702350
O 6.1062917870 13.8367833870 10.7559129940
O 4.7868462520 15.1111281160 9.4154518090
H 4.7446669190 14.2968538470 8.8397993590
H 4.6937273160 19.5189447720 14.8904977050
C 4.7156318020 20.7921219590 13.1134397670
C 5.1090750790 20.9660552020 11.8139631210
C 5.1652436120 22.4115300870 11.5577822690
C 4.3372682920 22.1177420120 13.6683304160
C 5.6166507010 19.8298683120 10.9712585180
C 5.4289987620 19.9595655380 9.4685322580
C 6.3955138670 19.4300036930 8.6011865180
C 6.2710358460 19.5036188800 7.2071343540
C 4.2978853080 20.5666081280 8.9138822680
C 4.1532130140 20.6497673690 7.5283007230
C 5.1330954770 20.1321086110 6.6811171880
O 4.6356844680 23.0781246110 12.7040916580
O 3.8283106330 22.3902482790 14.7261511070
O 5.5827079500 23.0432214060 10.6208434070
H 6.7066029410 19.7557194400 11.1645978570
H 7.2723138590 18.9287266410 9.0202756890
C 7.3146826780 18.9056698360 6.3017878150
H 5.0306249800 20.2458500040 5.5966430540
H 3.5425058470 21.0213461030 9.5590800850
H 2.2060061360 22.8125312570 5.4524946880
H 0.5787669820 22.3593307770 6.0350070540
H 0.9498189820 24.0332794650 5.5165545450
C 1.7726215580 23.0702642350 9.8650761740
C 1.3753197970 22.7433164130 8.5406560900
C 1.7590013490 23.5058470210 7.4437177330
C 2.5828239850 24.2138485900 10.0688021810
C 2.9986582990 24.9562529850 8.9712805740
C 2.6040468880 24.6091378860 7.6790332130
H 0.7393537750 21.8639671580 8.3838614930
C 1.3399405760 23.1518342030 6.0492405140
H 2.9642239810 25.1913866760 6.8262952990
H 3.6503120670 25.8187352360 9.1211514890
H 2.9147857100 24.4933378550 11.0684750220
V 0.1700951020 2.8034393310 7.7974330030 0 0 0
V 1.9478800900 1.7632666720 10.2000506470 0 0 0
V 1.9453822340 1.7608600960 13.6903303750 0 0 0
V 0.1675154210 2.8110303650 16.0856833350 0 0 0
O 1.9481410850 2.3430898430 8.1802841390 0 0 0
O 0.1701179520 2.1969351570 9.7584747720 0 0 0
O 0.1675956730 2.1984262600 14.1280785840 0 0 0
O 1.9454449680 2.3472878860 15.7031521750 0 0 0
O 0.1673560020 4.4012795060 16.1335850910
O 1.9539382510 0.1829637380 13.7299791200 0 0 0
O 1.9525580980 0.1852910540 10.1626908230 0 0 0
O 1.9437058130 2.1884856760 11.9462502370 0 0 0
O 0.1711824250 2.2526622080 6.0839672050 0 0 0
O 0.1656689710 4.3955482810 7.7531669130
V 0.1830383160 7.1790312600 7.8313351780
V 1.9423918220 6.1353338620 10.2020713990
V 1.9384511310 6.2023503660 13.6630767360
V 0.1672881910 7.2163649340 16.0481612340
O 1.9498015010 6.7140002300 8.2416792140
O 0.1795442900 6.6270489270 9.8801897980
O 0.1681647170 6.6947557730 13.9983823180
O 1.9336366510 6.7628613400 15.6411840990
O 0.1542449430 8.8085313400 16.0097617970
O 1.9021642950 4.6166304850 13.6225645780
O 1.9383867450 4.5497377720 10.2655731150
O 2.0877963710 6.7029319450 11.9183040300
O 0.1760255360 6.8133463060 6.0831415000
O 0.1971059620 8.7695190820 7.9056557500
V 0.2240613080 11.4745804760 7.8180733510
V 2.0366219920 10.7299877680 10.2715934930
V 1.9648851840 10.7076454360 13.6545813500
V 0.1826963680 11.4889122490 16.1200682750
O 2.0181151920 11.1599678150 8.2506025000
O 0.2248666560 10.9669886150 9.8337557420
O 0.1809805900 11.0646449790 14.0949827060
O 1.9654068660 11.1091782620 15.6798083990
O 0.2194268300 13.0854207420 16.2553857910
O 2.0661885800 9.1191864740 13.5038927000
O 2.2330835140 9.1371540550 10.4335352070
O 1.9530770070 11.2766072230 11.9533847290
O 0.2022892160 10.9457240540 6.1106669760
O 0.2083825790 13.0719345450 7.7191169540
V 3.7260727320 2.8062400670 7.8000797130 0 0 0
V 5.5000824730 1.7594453220 10.2006014350 0 0 0
V 5.4959580250 1.7615149180 13.6900094570 0 0 0
V 3.7207175260 2.8157780720 16.0832882720 0 0 0
O 5.5003502900 2.3311528950 8.1772599070 0 0 0
O 3.7248194090 2.2064175700 9.7631599820 0 0 0
O 3.7207650610 2.2187156510 14.1204932530 0 0 0
O 5.4962100200 2.3453594330 15.7052584660 0 0 0
O 3.7206088970 4.4063791600 16.1216140740
O 5.4865085990 0.1837168130 13.7289741740 0 0 0
O 5.4956031990 0.1815653410 10.1677138770 0 0 0
O 5.5005239100 2.1883950260 11.9457399980 0 0 0
O 3.7203332400 2.2637561830 6.0838888580
O 3.7334216760 4.3981317810 7.7677057010
V 3.7333831980 7.1601154810 7.8184356930
V 5.5213401840 6.1382957820 10.2020934780
V 5.5074544800 6.1903177040 13.6657184650
V 3.7252817670 7.1804668290 16.0558427690
O 5.5173098810 6.7253581570 8.2417361320
O 3.7323008970 6.6406362640 9.8327874410
O 3.7249459690 6.6308841620 14.0743440930
O 5.5128786190 6.7442754830 15.6452503230
O 3.7363756300 8.7698710840 16.0530959320
O 5.5421809850 4.6044937560 13.6236379840
O 5.5219067240 4.5527868970 10.2593572010
O 5.3666534670 6.6958501750 11.9228855970
O 3.7267137940 6.7407963250 6.0820476220
O 3.7324198430 8.7501073150 7.8407701950
V 3.7907034600 11.5848547330 7.8085778260
V 5.5254014090 10.6993977890 10.2736113200
V 5.4876048570 10.7472907880 13.6587064150
V 3.7160877070 11.5996556390 16.0939144520
O 5.5392582810 11.1090535350 8.2483590630
O 3.7882744290 11.2508165630 9.8643631590
O 3.7174710280 11.2142694090 14.0600329130
O 5.4955777920 11.1833012950 15.6777236530
O 3.6542687100 13.1972403140 16.1534310510
O 5.3841091790 9.1580667780 13.5234939770
O 5.3202475610 9.1089591170 10.4437473530
O 5.5571709880 11.2731168050 11.9475393620
O 3.7549040630 11.0833796860 6.0931308920
O 3.8451767770 13.1788603250 7.7259327900
