&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 1.7212720580 24.0977751470 6.9070321420 1 0 1
C 5.3295210460 24.1916024540 9.4573313780
C 4.6894627250 24.8746511140 10.6638443310
C 3.0688196440 24.2121984190 9.2167267510
O 3.2956793450 25.0524894300 10.2246284270
H 4.6672121090 24.2426242800 11.5626122270
H 5.0991677800 25.8636052910 10.9069047730
H 6.0340244310 23.3893353280 9.7182805050
O 1.9641761470 24.0435844300 8.7021145320
O 4.1742083780 23.5893357720 8.7858781640
H 5.7829632610 24.9040487030 8.7474086320
C 5.1082211230 26.5215454190 4.5194628260
C 5.7087458650 25.3906384620 5.3619814550
C 3.4346013060 25.2559202590 5.4003260870
O 4.5428045390 24.7720462260 5.9780882210
H 6.2034433820 24.6303472500 4.7398899490
H 6.3641191640 25.7513335990 6.1701953740
H 5.4401937750 26.4913073310 3.4737341450
O 2.3086994140 24.8335166490 5.6540458370
O 3.6727609120 26.2501181950 4.5498482680
H 5.2618053090 27.5196024580 4.9539080900
C 1.9547197840 27.7987670750 8.1521857130
C 2.4501983440 28.3322537590 9.4988066210
C 4.2486756030 27.6954222300 8.2414068740
O 3.8907302960 28.4339701850 9.3127295840
H 2.0655072360 29.3304565690 9.7482604940
H 2.2719018290 27.6310112590 10.3271216290
H 1.5868331160 28.5878106410 7.4751621290
O 5.3895155230 27.4633851310 7.9007881110
O 3.1577225100 27.2238475100 7.5729230150
H 1.1925594250 27.0103535820 8.2453487580
C 1.9036881790 27.4991744450 1.6916453100
C 2.3920574860 28.6639455840 2.5556231530
C 4.1694883690 27.7446815570 1.4439041790
O 3.8383968790 28.5470599070 2.4905132140
H 2.1100210870 29.6532214850 2.1585591530
H 2.0905622980 28.5818629250 3.6095096770
H 1.0423167680 27.7457008080 1.0503660920
O 5.3048596410 27.5095644480 1.0951373600
O 3.0622226850 27.2274907060 0.8503108680
H 1.6808924730 26.5840831120 2.2624426100
O 1.3212316850 14.8056212660 14.9756047570
C 0.9457280320 14.7808260550 13.6845401130
O 0.1470683650 13.9956337600 13.2079392460
C 2.8356676870 19.2430945870 13.9624218890
C 2.3976775570 18.2302260420 13.0465066930
C 2.4229006640 18.2724975890 11.6356266080
C 2.0504448340 17.1578300910 10.9061194310
C 1.6196036230 15.9669657360 11.5126995410
C 1.5480415670 15.9213933830 12.9216849080
C 1.9473159460 17.0366214650 13.6507873440
H 2.7515682350 19.1787383820 11.1278358130
H 2.0990367860 17.1873877460 9.8155538240
H 1.9106516390 16.9689333920 14.7413206950
H 0.7677556840 14.1292803900 15.4839682880
C 1.3467350420 14.7957131510 10.6016770650
O 1.7379194930 13.6623753590 10.8030639570
O 0.6999340210 15.2023403960 9.4947231290
H 0.4963035660 14.3953183960 8.9176852000
H 2.7813668900 18.8881167180 14.9949844710
C 3.3364055500 20.5191705650 13.8680526530
C 3.3964699420 21.3734288440 12.6747969250
C 3.7981384850 21.3326012080 14.9883254020
C 4.0546486630 22.6808452070 14.4463914380
O 3.8344432020 22.6624923140 13.0753322070
O 4.4242513720 23.7059230040 14.9846504020
O 3.1288593480 21.2035323470 11.5059299960
C 4.0309346500 21.1431950800 16.3264724440
C 4.0248330300 19.9867778030 17.2011941620
C 4.2581382010 18.6547006510 16.7893271020
C 4.2181559000 17.6008993440 17.6936041410
C 3.8346895900 20.2143737970 18.5808849500
C 3.7774732270 19.1599395540 19.4868632660
C 3.9456204890 17.8450343960 19.0451779430
H 4.2753691500 22.0817489230 16.8460227630
H 3.7261555630 21.2436490640 18.9437855080
H 3.6172563100 19.3706537570 20.5487370300
H 3.8922401160 17.0094535870 19.7493589430
H 4.4048217340 16.5811042070 17.3428474740
H 4.5124818160 18.4434642670 15.7501910330
O 4.8602859490 15.2691942570 14.8383358530
C 4.6257603950 15.1243673210 13.5129673470
O 3.9298337440 14.2454844480 13.0438843740
C 6.4793753680 19.6896316640 13.3392170890
C 6.0685707390 18.5465020500 12.5625501810
C 6.0540254420 18.4394192200 11.1516778120
C 5.6756333690 17.2563666640 10.5431947240
C 5.2558816440 16.1362733440 11.2759906300
C 5.2258347470 16.2241741940 12.6852236960
C 5.6618045920 17.4008767330 13.2909946940
H 6.3532735080 19.2930835740 10.5459932910
H 5.7127715460 17.1812406320 9.4546824270
H 5.6705261490 17.4321209050 14.3840017320
H 4.3936895640 14.5122097960 15.3059013990
C 4.9175184660 14.8991827460 10.4798819390
O 5.4162785870 13.8042344110 10.6447919140
O 4.0729297290 15.2182871770 9.4828843640
H 3.8763559170 14.3864322130 8.9290137430
H 6.4347804990 19.4804686500 14.4133799410
C 6.9061880320 20.9786373800 13.0655525600
C 6.9377165600 21.6517407870 11.7552688710
C 7.3081573650 21.9871969360 14.0427625430
C 7.5165014670 23.2489980030 13.2874450050
O 7.3051061200 23.0020718700 11.9361082130
O 7.8172056890 24.3599393670 13.6714501110
O 6.6773917890 21.2900340640 10.6251736580
C 7.4800968570 22.1202278480 15.4010795390
C 7.4383934580 21.2716117500 16.5712526040
C 7.6567720850 19.8799315990 16.5994161670
C 7.6469772500 19.1664858330 17.7946907670
C 7.2062480120 21.9062800390 17.8246550040
C 7.1851173880 21.1940680800 19.0210279970
C 7.4169594300 19.8140790630 19.0082548140
H 7.6979180550 23.1684626420 15.6526751860
H 6.9127910730 22.9670314650 17.8138439580
H 6.9766894590 21.6904123930 19.9739602610
H 7.4054925470 19.2492564960 19.9441762070
H 7.8382890460 18.0884304870 17.7797189860
H 7.8784398910 19.3532152470 15.6706903450
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 -0.1590300810 4.3903227950 16.3429291130
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 -0.1515942060 4.3917673010 8.0191322820
V -0.1153408140 7.2117878070 8.0628266490
V 1.6608210370 6.1992325970 10.4563833070
V 1.6614079050 6.1987432700 13.9037124070
V -0.1096817800 7.1934572650 16.3139653060
O 1.6617276710 6.7759048970 8.4659815710
O -0.1154929600 6.6409146970 10.0506539960
O -0.1128627030 6.6335421260 14.3173757430
O 1.6616463290 6.7416434240 15.9094192750
O -0.0881115830 8.7867810570 16.3070188580
O 1.6567475920 4.6089199550 13.8774968800
O 1.6596428040 4.6097501160 10.4753347100
O 1.6618771150 6.6769679960 12.1778761510
O -0.1162256960 6.7508807230 6.3316340890
O -0.1142417400 8.8026938000 8.0673869370
V -0.0948106490 11.5784628110 8.0431011450
V 1.6782235930 10.7013595750 10.4870381490
V 1.6784826140 10.5842724150 13.9084522340
V -0.1090270920 11.5104988240 16.3252919320
O 1.6796972280 11.1711349460 8.4589367110
O -0.0995598210 11.1312045480 10.0517406650
O -0.1033762380 11.0028661320 14.3258708810
O 1.6835704180 11.1964969680 15.8890073030
O -0.1664319790 13.1170809900 16.3732998650
O 1.6928187400 8.9974660430 13.8428839780
O 1.6802354410 9.1151594120 10.5125184810
O 1.6684915370 11.1575368910 12.2255340990
O -0.0927488870 11.0464394770 6.3319152430
O -0.0697087950 13.1818864240 7.9398273280
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 3.4586899770 4.3884211400 16.3647285200
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 3.4210404750 2.2530791630 6.3227010900
O 3.4519053220 4.3908096280 7.9970175820
V 3.4382807310 7.2160398180 8.0601403820
V 5.2127226080 6.1987192980 10.4547133900
V 5.2156134850 6.2050325730 13.9047364290
V 3.4363857260 7.1914792410 16.3144134190
O 5.2135467030 6.7803144780 8.4681561480
O 3.4368834600 6.6427087240 10.0495721190
O 3.4376330830 6.6256370590 14.3203288030
O 5.2169738190 6.7754325560 15.9037891900
O 3.4191612390 8.7826199750 16.3124555980
O 5.2171750040 4.6154175940 13.8878963480
O 5.2104497070 4.6094650320 10.4687082750
O 5.2138380610 6.6725102760 12.1766019210
O 3.4402471900 6.7482115150 6.3331498350
O 3.4401747400 8.8078953530 8.0538058160
V 3.4484341560 11.5909901480 8.0342578820
V 5.2282198830 10.7026706400 10.4812485250
V 5.2289932710 10.5745878740 13.8919472820
V 3.4779304140 11.5778377420 16.2935707320
O 5.2239906740 11.2006596990 8.4549638060
O 3.4532878660 11.1425645960 10.0632644280
O 3.4592546570 11.0442242530 14.3067496490
O 5.2284357950 11.0730735520 15.9029142040
O 3.5705143550 13.1793225700 16.2841058770
O 5.2097228310 8.9900017110 13.7975985760
O 5.2225629130 9.1164750610 10.5132058740
O 5.2397970250 11.1787249290 12.2124707730
O 3.4466680760 11.1223184660 6.3125199550
O 3.4288081590 13.1994246090 7.9684975890
