&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 1.2247743710 26.7217012730 12.9296979480 1 0 1
C 3.6115195330 24.1903730760 9.0074694670
C 4.6441868730 24.9285281420 9.8525794850
C 2.5524690240 25.5396028510 10.4915893120
O 3.8239712190 25.5273285470 10.9044762290
H 5.3909221630 24.2756751950 10.3268294600
H 5.1226335260 25.7504339400 9.2977157660
H 3.4747143600 23.1372725560 9.3004274830
O 1.6506223460 26.1008166440 11.1054780400
O 2.3656862020 24.8871436320 9.3406404960
H 3.7894459680 24.2976588610 7.9291694670
C 0.9920686100 27.3816562290 5.6126076760
C 1.5934948270 26.1156581020 6.2267454010
C -0.7005364040 26.0159463250 6.3206852680
O 0.4280555540 25.2628333180 6.4045827260
H 2.3119655630 25.5996255450 5.5687343810
H 2.0479217950 26.2917424390 7.2140586230
H 1.0625116480 27.4064604320 4.5122730750
O -1.8161326150 25.6020266930 6.5433969130
O -0.4124396180 27.2934336350 5.9680057820
H 1.3965429980 28.3068402950 6.0461406270
C -0.1709710460 28.5776502730 9.5745191650
C 0.3921659370 29.6883460810 10.4622290740
C 2.1171121670 28.6000437070 9.4275044700
O 1.8190461320 29.4070097100 10.4777347210
H 0.2444774550 30.6982007350 10.0438131570
H 0.0261786740 29.6501738530 11.4970264300
H -0.9831260410 28.8958521010 8.9019297700
O 3.2357627790 28.2745553380 9.1004285850
O 0.9860248930 28.2006428730 8.7787225910
H -0.4919906760 27.6943332450 10.1520072000
C 4.1032120060 27.8754346200 1.9288600980
C 4.4842177180 28.3577548670 3.3428137770
C 6.3702681260 27.9718936570 2.1312594360
O 5.9382662890 28.4129522590 3.3113769020
H 4.1168767940 29.3659204420 3.5848854710
H 4.2062648160 27.6372902030 4.1260653680
H 3.4792222960 28.5812998220 1.3582058640
O 7.5593001920 27.8131065880 1.8612970820
O 5.3878410220 27.7535148410 1.2510087790
H 3.6603868910 26.8684548100 1.9430457720
O 3.6628365820 14.9837757210 13.8640725570
C 2.4542434350 14.9928282050 13.3111012230
O 1.5824975500 14.1598962280 13.5470897900
C 2.0891867750 19.8456654750 13.5304065060
C 2.0101869600 18.7019222690 12.6573290370
C 1.5285670020 18.7109686080 11.3324189430
C 1.4548562380 17.5332090350 10.6121569890
C 1.8094817920 16.2900105630 11.1619538040
C 2.2343908440 16.2491092140 12.5028663310
C 2.3503733270 17.4452151640 13.2119457360
H 1.2013604940 19.6439013980 10.8746669640
H 1.0794328000 17.5463707060 9.5876133510
H 2.6819741950 17.3990888390 14.2534804290
H 3.7057703220 14.2716914290 14.5835466450
C 1.7105476690 15.0589978530 10.3033088560
O 2.0539402570 13.9452136070 10.6672893120
O 1.2227129770 15.3653018540 9.0966992180
H 0.9694531470 14.5275440940 8.5966173040
H 2.3147940570 19.5630422360 14.5635509070
C 1.9506996800 21.2084120340 13.3508422050
C 2.0673100600 21.9295233100 12.0748596050
C 1.8000771970 22.2219705200 14.3960337980
C 1.8733303020 23.5228583110 13.7073662470
O 2.0750559180 23.3275673490 12.3686298950
O 1.7359601120 24.6801922650 14.1223289770
O 2.2343959860 21.5991111570 10.9251208090
C 1.5523116100 22.2601949450 15.7558125900
C 1.2119147410 21.3457178610 16.8279682750
C 0.9803529130 19.9475965140 16.7509669190
C 0.5943827200 19.2094284580 17.8741438810
C 1.0235972460 21.9438661300 18.1038694280
C 0.6432807100 21.2084644000 19.2200457290
C 0.4174841200 19.8310445760 19.1100765420
H 1.5420456290 23.3002833960 16.1110927770
H 1.1479367250 23.0259622950 18.1967850870
H 0.5142418430 21.7112383400 20.1846315760
H 0.0795317810 19.2374703530 19.9640572680
H 3.6632351150 17.4615905140 17.1257060310
H 1.1318951110 19.4092099030 15.8158609560
O 6.5183244640 15.6597459910 13.4081193700
C 6.1146013470 15.8975865610 12.1514431040
O 6.1845008590 15.0845132840 11.2434240330
C 5.7509915520 20.5147560360 14.0662647960
C 5.4139562110 19.5607001890 12.9219623990
C 4.8132963070 19.9641027920 11.7295937900
C 4.6923110340 19.0866925420 10.6523187100
C 5.0921127460 17.7512709320 10.7447862010
C 5.6299344120 17.3036309030 11.9680450640
C 5.8371326240 18.2293672170 12.9973898890
H 4.4660047290 20.9860674120 11.6014422710
H 4.2705957420 19.4554142290 9.7127291400
H 6.3879532820 17.8722536420 13.8703786600
H 7.1194254200 14.8447495160 13.4094729100
C 5.0473796920 16.9329936000 9.4765859570
O 5.6961998890 17.2638762240 8.4924990400
O 4.1913867570 15.9143983120 9.5196225310
H 4.2702712390 15.3320286330 8.7150029180
C 5.5680919230 21.9890153630 13.8083999620
C 5.9625946380 22.7516326630 12.6552683660
C 5.2283368480 22.8894750650 14.8156560090
C 5.4034954600 24.2572365330 14.2995851700
O 5.8339249590 24.1721145430 12.9959847120
O 5.2495111480 25.3357676800 14.8545640590
O 6.3736246960 22.4848855890 11.5397509110
C 4.8322699510 22.5479206100 16.1124733050
C 4.7007494850 21.2037209780 16.4367122450
C 5.2302836010 20.1213760480 15.5289282310
C 4.5933611590 18.7928238080 15.7432767740
C 4.1975934490 20.7858858350 17.6964560030
C 3.8984737440 19.4717660420 17.9572522590
C 4.0218948170 18.4780144240 16.9359310650
H 4.6133119340 23.3287544360 16.8468949440
H 3.9811751980 21.5537204050 18.4469143940
H 3.5047628990 19.1820384950 18.9353168650
H 0.4052468560 18.1354216900 17.7791524600
H 4.7174591510 18.0169822570 14.9873635590
H 6.2036352060 19.9586816420 16.0933810850
H 6.8483091070 20.3853932600 14.1497185500
V 0.1478604550 2.8489446300 7.9072806670 0 0 0
V 1.9328822660 1.8147476070 10.3021625340 0 0 0
V 1.9284013380 1.7986822410 13.7890320590 0 0 0
V 0.1479095130 2.8364451790 16.1817688550 0 0 0
O 1.9323912440 2.4090081970 8.2879241970 0 0 0
O 0.1528741590 2.2498004850 9.8681793590 0 0 0
O 0.1503619640 2.2398716800 14.2214597210 0 0 0
O 1.9290874600 2.3789726930 15.8046918050 0 0 0
O 0.1354646900 4.4233202570 16.2178894140
O 1.9265320290 0.2208476160 13.8235271040 0 0 0
O 1.9359417170 0.2370362820 10.2570187000 0 0 0
O 1.9306221850 2.2344998080 12.0478098000 0 0 0
O 0.1583314990 2.3084616780 6.1909219820 0 0 0
O 0.1272769830 4.4356257240 7.8603710370
V 0.1793469770 7.3430212790 7.9113890430
V 1.9528899580 6.3085683740 10.3074542670
V 1.9519417060 6.3179220500 13.7578456930
V 0.1770474110 7.3336806900 16.1627791470
O 1.9520386590 6.8897617660 8.3156409670
O 0.1777498920 6.7549800570 9.8992298920
O 0.1753937270 6.7495691260 14.1734383800
O 1.9518002130 6.8865128410 15.7573770540
O 0.1870249870 8.9243795710 16.1554284400
O 1.9534050800 4.7289689570 13.7384197230
O 1.9512325900 4.7191779240 10.3320339960
O 1.9530725810 6.7967179840 12.0292425500
O 0.1756851290 6.8791358360 6.1800919700
O 0.1914921890 8.9339739280 7.9157206390
V 0.1908470650 11.7674368200 7.8695488150
V 1.9710805610 10.8879336910 10.3181562290
V 1.9557700810 10.7785199760 13.7427976700
V 0.1752314740 11.7350038970 16.1464383690
O 1.9803874690 11.4399332320 8.3177761550
O 0.1821296050 11.2990625520 9.8935161620
O 0.1727063890 11.2194276020 14.1543859240
O 1.9710753520 11.3419119030 15.7301897920
O 0.1375326220 13.3177072380 16.1879480940
O 1.9578938700 9.1925680610 13.6712468800
O 1.9846897460 9.3022494320 10.3366110070
O 1.9506857900 11.3500904610 12.0515349120
O 0.1984221600 11.2435705790 6.1721607960
O 0.1624732040 13.3679622500 7.7718540080
V 3.7173397700 2.8484607960 7.9071828670 0 0 0
V 5.4850710800 1.8034788090 10.3072668760 0 0 0
V 5.4821334000 1.7940352740 13.7824747000 0 0 0
V 3.7110771760 2.8340846360 16.1820239670 0 0 0
O 5.4856391550 2.3502796460 8.2818862940 0 0 0
O 3.7117882390 2.2532204320 9.8680605940 0 0 0
O 3.7075728220 2.2374754440 14.2223998020 0 0 0
O 5.4829206360 2.3416011470 15.8092138700 0 0 0
O 3.7279663860 4.4204135030 16.2239196900
O 5.4819042610 0.2157124530 13.7931109380 0 0 0
O 5.4824709070 0.2253712810 10.2883786120 0 0 0
O 5.4845210070 2.2551396630 12.0462845090 0 0 0
O 3.7042918560 2.2892742480 6.1892407210
O 3.7427355180 4.4345783040 7.8531794940
V 3.7287915760 7.3357241410 7.9053999510
V 5.5051858210 6.3131122810 10.3059573110
V 5.5025582500 6.3188807430 13.7608269950
V 3.7264533350 7.3343626370 16.1682099650
O 5.5079819010 6.9088877980 8.3182400660
O 3.7281451750 6.7549547190 9.8959572340
O 3.7268346460 6.7576501450 14.1746658450
O 5.5042289860 6.9035218100 15.7553455940
O 3.7177446000 8.9263310120 16.1886563920
O 5.4969180920 4.7300423130 13.7499718130
O 5.5029995620 4.7240325820 10.3213996660
O 5.5049972670 6.7872148350 12.0307280080
O 3.7307243750 6.8561344670 6.1770207940
O 3.7206751610 8.9241855980 7.8826254170
V 3.7600592360 11.8821199580 7.9203862330
V 5.5208811910 10.8320847410 10.3164048210
V 5.5107210620 10.7515609790 13.7346517440
V 3.7412198600 11.7726881520 16.1399805630
O 5.5147237030 11.3723883690 8.3078408740
O 3.7584676580 11.3345404980 9.9175481070
O 3.7413480330 11.2278788600 14.1296803420
O 5.4985105510 11.2861822850 15.7360964390
O 3.7759270130 13.3772714680 16.0209584490
O 5.5063424510 9.1671794690 13.6483303910
O 5.5033103480 9.2469002290 10.3599881580
O 5.5298109520 11.3562176090 12.0411299150
O 3.7363476300 11.4324571760 6.1737182870
O 3.8096087150 13.4789812230 7.9275910850
