&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 5.7325299530 20.5977751470 6.3530633930 1 0 1
C 4.0437075490 23.6391339790 9.1320560200
C 3.6513875140 24.6718493690 10.1856826000
C 1.7732083500 23.9859084440 9.0665249740
O 2.2593296760 24.9621911160 9.8612105950
H 3.6832835250 24.2809260380 11.2113834780
H 4.2198498040 25.6080166900 10.1249517440
H 4.6205461550 22.7990168630 9.5473515530
O 0.6117687480 23.8747429280 8.7359434040
O 2.7583401190 23.1323432700 8.6701804130
H 4.5696006620 24.0735544420 8.2661810360
C 4.2724316440 26.4737113940 4.4227413870
C 4.7668985260 25.5248509000 5.5172621070
C 2.5058600180 25.2656559260 5.2359895990
O 3.6141401630 24.6734432610 5.7637575040
H 5.6119988550 24.8974821540 5.1945848910
H 5.0055338110 26.0437223690 6.4615090840
H 4.5858338710 26.1530431350 3.4183232430
O 1.3778065730 24.8563172590 5.4103704690
O 2.8240974910 26.3569854300 4.5095345120
H 4.5398767260 27.5253045970 4.5966057890
C 0.7478596440 27.3267744070 7.5511396430
C 0.3554902310 27.5883836630 9.0065814260
C 2.6344773140 27.7166825610 8.7937435530
O 1.5967960400 28.0822759070 9.5870233780
H -0.4272188640 28.3514967900 9.1312099820
H 0.0698027790 26.6694833390 9.5447256590
H 0.4970577400 28.1634413790 6.8773711920
O 3.8021112170 27.8242216850 9.0979610260
O 2.1951664360 27.2130825980 7.6073100510
H 0.3534296160 26.3836797290 7.1493843270
C 2.0911181790 27.2649154370 1.1477316840
C 2.5570241880 28.7224291040 1.1082585640
C 4.3823354070 27.3518601800 0.9655130680
O 3.9994260920 28.6216965520 1.2657737190
H 2.3505874990 29.2055764840 0.1400018170
H 2.1638252160 29.3360219930 1.9308026370
H 1.3165208670 27.0248539390 0.4052414020
O 5.5308363470 26.9798119340 0.8698474400
O 3.3048261450 26.5374927850 0.8119388340
H 1.7587557190 26.9304860270 2.1437759230
O 1.2377619260 14.8919106470 14.9655377180
C 0.8998797710 14.8306997330 13.6639768950
O 0.1274183950 14.0207269540 13.1863288280
C 2.8144558330 19.3079335580 13.8241450240
C 2.4015320060 18.2517825620 12.9492353330
C 2.4721656550 18.2372297300 11.5402684380
C 2.0836446630 17.1102627530 10.8408224360
C 1.6189752290 15.9487392150 11.4770812480
C 1.5156627920 15.9532525310 12.8847514570
C 1.9012729360 17.0935072650 13.5832808020
H 2.8428987110 19.1156189940 11.0138823610
H 2.1518350150 17.1005832240 9.7513561020
H 1.8204077070 17.0704918570 14.6733679950
H 0.7033197680 14.1940377680 15.4670080300
C 1.3376588840 14.7603021500 10.5917171750
O 1.7334020350 13.6300947250 10.8013232480
O 0.6774021390 15.1511837430 9.4873455110
H 0.4752437610 14.3401686780 8.9132621780
H 2.5692897870 19.0816954240 14.8660482020
C 3.4567343190 20.5172330990 13.6854365360
C 3.8351245400 21.2329895680 12.4488702740
C 3.7905382080 21.3982917360 14.7840384940
C 4.2423068980 22.6777808260 14.1860908740
O 4.2891634270 22.5148529290 12.7955576860
O 4.5925820370 23.7087103130 14.7040261010
O 3.8072765640 20.9243135070 11.2772395390
C 3.8116523260 21.3095204280 16.1535840360
C 3.7643123500 20.1946613760 17.0815196560
C 4.0709350470 18.8414840340 16.7583328710
C 4.1481063950 17.8538336390 17.7390224360
C 3.5868166670 20.4946049790 18.4620615040
C 3.6892426990 19.5050275280 19.4448295330
C 3.9489597910 18.1735481900 19.0910574380
H 3.9563261240 22.2844117050 16.6399379280
H 3.3690387590 21.5263573940 18.7595178490
H 3.5646208840 19.7877299720 20.4959340640
H 4.0064284630 17.3906021430 19.8535199690
H 4.3842078140 16.8247651730 17.4469754920
H 4.2917788730 18.5686178810 15.7249226240
O 4.7538052200 15.2459710260 14.8111110960
C 4.5363178220 15.0562625130 13.4868452080
O 3.8631745920 14.1502438290 13.0385418690
C 6.4607009610 19.5790351680 13.2616176660
C 6.0379661530 18.4348457670 12.4955509390
C 6.0757004840 18.3032680350 11.0899984630
C 5.6839190980 17.1207425550 10.4958127620
C 5.2185770840 16.0245417860 11.2356129420
C 5.1425571460 16.1377457140 12.6400334080
C 5.5603714440 17.3282278880 13.2330287570
H 6.4320408970 19.1345604510 10.4843039570
H 5.7608537610 17.0155419060 9.4124702040
H 5.5127058340 17.3929875190 14.3234892610
H 4.2962672620 14.4941448460 15.2976642720
C 4.8680794130 14.8013278130 10.4280542300
O 5.3222323360 13.6884332870 10.6033738450
O 4.0704304180 15.1609547720 9.4057471310
H 3.8517951930 14.3386760490 8.8417189770
H 6.2358001600 19.4541153540 14.3260713260
C 7.0783016860 20.7775517320 12.9876968060
C 7.4489090430 21.3326195910 11.6592936470
C 7.4472334360 21.7918114570 13.9651568660
C 7.9273382380 22.9716166230 13.1851098810
O 7.9343965070 22.6276078400 11.8271963270
O 8.3263817170 24.0461654240 13.5534646710
O 7.4102306210 20.8654414450 10.5411691920
C 7.5156565950 21.9523563720 15.3279281230
C 7.4583110440 21.1017575620 16.5040330040
C 7.5566383670 19.6874538590 16.5271881030
C 7.6840396820 18.9821100370 17.7292490140
C 7.4463629940 21.7593315870 17.7700317040
C 7.5455146770 21.0554484180 18.9707134010
C 7.6749173460 19.6550980890 18.9589337640
H 7.7615643010 22.9916067620 15.5918671760
H 7.4144284370 22.8532508030 17.8052979260
H 7.5415007310 21.6062500920 19.9153989820
H 7.7729098600 19.1015859860 19.8979198530
H 7.7911692680 17.8922257230 17.7046740920
H 7.5783507560 19.1225245650 15.5942379790
V -0.1347338380 2.8041153020 8.0485816700 0 0 0
V 1.6489281930 1.7488056390 10.4342361970 0 0 0
V 1.6485949370 1.7572442020 13.9256108910 0 0 0
V -0.1368738460 2.8024123310 16.3107968340 0 0 0
O 1.6480358800 2.3565560370 8.4252082410 0 0 0
O -0.1309952860 2.1847882400 10.0022445330 0 0 0
O -0.1316442240 2.1924715660 14.3547734470 0 0 0
O 1.6471932480 2.3585536440 15.9356957690 0 0 0
O -0.1614279450 4.3907241410 16.3380068460
O 1.6562360910 0.1797061710 13.9801745150 0 0 0
O 1.6554364480 0.1709970090 10.3859944420 0 0 0
O 1.6449092500 2.1728044130 12.1788016490 0 0 0
O -0.1269067630 2.2864961320 6.3219379940 0 0 0
O -0.1533603900 4.3920136370 8.0188301170
V -0.1309956010 7.2121480140 8.0471638100
V 1.6469690650 6.2031232400 10.4426744300
V 1.6461956060 6.1989884800 13.8886073920
V -0.1261562260 7.1890805690 16.2993185340
O 1.6470482020 6.7789555680 8.4511550460
O -0.1300911050 6.6436147190 10.0355120910
O -0.1283443570 6.6328663930 14.3032268200
O 1.6457060530 6.7365339210 15.8955013460
O -0.1067164530 8.7818057560 16.2903659570
O 1.6431979140 4.6098955310 13.8612695230
O 1.6472146110 4.6140762500 10.4644065720
O 1.6473322240 6.6807197760 12.1637368850
O -0.1320266080 6.7478716970 6.3181051430
O -0.1331399310 8.8035968600 8.0463145010
V -0.1294655180 11.5628137080 8.0148190180
V 1.6457164640 10.6944292170 10.4624655220
V 1.6466187130 10.5773769110 13.8847108320
V -0.1394660020 11.5206793300 16.2949641020
O 1.6437498300 11.1491449170 8.4276309300
O -0.1310447240 11.1265144460 10.0272071910
O -0.1340421730 11.0044704200 14.2994590920
O 1.6494731550 11.1894497390 15.8640337570
O -0.1877364040 13.1282106960 16.3435145930
O 1.6592115400 8.9902540100 13.8233017910
O 1.6484643730 9.1082342240 10.4892770140
O 1.6379049590 11.1467218230 12.2019271340
O -0.1290187650 11.0489531530 6.2992137870
O -0.1019362010 13.1681769610 7.9209953120
V 3.4318683130 2.8041467900 8.0434700090 0 0 0
V 5.1981831010 1.7484550010 10.4418713920 0 0 0
V 5.1984212790 1.7536000950 13.9141288260 0 0 0
V 3.4322659130 2.8012794940 16.3164422570 0 0 0
O 5.2009671020 2.3069251160 8.4200937250 0 0 0
O 3.4255220720 2.2013596240 10.0046904580 0 0 0
O 3.4259258070 2.2063861860 14.3552746240 0 0 0
O 5.2005298130 2.2972382840 15.9409258050 0 0 0
O 3.4567075360 4.3891023930 16.3579814570
O 5.1906664420 0.1755011500 13.9239421670 0 0 0
O 5.1900812430 0.1703130950 10.4325560690 0 0 0
O 5.2007618300 2.2140510540 12.1769236010 0 0 0
O 3.4213994110 2.2571436100 6.3224812900
O 3.4499725250 4.3911640490 7.9981160000
V 3.4231410730 7.2164273280 8.0451710750
V 5.1991676430 6.2009530900 10.4410188630
V 5.2006662380 6.2056716730 13.8899563970
V 3.4197296870 7.1859473530 16.2992272110
O 5.1986647700 6.7817064190 8.4534194140
O 3.4228746230 6.6449267940 10.0347529110
O 3.4219695680 6.6250496970 14.3058039840
O 5.2010729470 6.7715019420 15.8895301820
O 3.4003196650 8.7767507940 16.2915302720
O 5.2037163130 4.6167971820 13.8738747410
O 5.1990661250 4.6122306520 10.4579456130
O 5.1993893490 6.6758362500 12.1622762970
O 3.4251142280 6.7466831750 6.3198115500
O 3.4236200410 8.8091509210 8.0363244120
V 3.4121577450 11.5617247670 8.0001163020
V 5.1949095340 10.7068120230 10.4577618040
V 5.1985497770 10.5711092790 13.8702496310
V 3.4419232630 11.5703167820 16.2683253390
O 5.1905596900 11.1863634110 8.4246611540
O 3.4177195480 11.1337955080 10.0334291680
O 3.4263359960 11.0342686820 14.2864141790
O 5.1981823390 11.0847082960 15.8746876720
O 3.5192865720 13.1736786550 16.2770773610
O 5.1858634180 8.9858512190 13.7814589450
O 5.1926931270 9.1204965410 10.4893984920
O 5.2045482570 11.1719444200 12.1922596920
O 3.4150478690 11.0912638770 6.2795767290
O 3.3830804010 13.1700853740 7.9148274340
