&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 1.2700821030 10.0977751470 6.3313142280 1 0 1
C 4.1934383230 23.3248527930 8.5878300490
C 4.2684055820 24.7255977320 9.1894947230
C 2.1156163470 24.2951619790 8.5163357520
O 2.9673191050 25.2936072870 8.8578438750
H 4.3695816950 24.7233034860 10.2856001290
H 5.0457727300 25.3598899260 8.7427306520
H 4.5902048360 22.5412949890 9.2481990440
O 0.9311292560 24.4466881370 8.3210602280
O 2.7664086460 23.1032219560 8.4247881560
H 4.6670508640 23.2672498210 7.5945098350
C 4.9576237610 26.5403975000 3.9945990190
C 5.4331936930 25.6397082220 5.1460573430
C 3.1645611850 25.4027286570 4.8610207470
O 4.2415268500 24.8971810490 5.5190317900
H 6.2082113090 24.9252235640 4.8338978770
H 5.7682560150 26.2020909500 6.0329260590
H 5.3617090300 26.2302867260 3.0206903740
O 2.0246667280 25.0414798450 5.0666435490
O 3.5187698770 26.3502684390 3.9708461150
H 5.1507594570 27.6082048820 4.1749482980
C 1.6721910710 28.1672111850 6.3526818540
C 1.1750066030 27.9871241680 7.7855240970
C 3.4583817790 28.1410078960 7.7861414090
O 2.3612846770 28.3206108920 8.5649965690
H 0.3560923010 28.6655671960 8.0706375270
H 0.8980513050 26.9433691710 8.0150144980
H 1.5065935820 29.1865450290 5.9619133390
O 4.6000774020 28.1448669450 8.1874769600
O 3.1060011410 27.9603992070 6.4806897040
H 1.2831304390 27.4175563880 5.6491468950
C 2.8641706280 27.0607927450 0.4824084350
C 3.3623463000 28.4704208420 0.1665500560
C 5.1643342910 27.0932479660 0.4514245870
O 4.7838323620 28.4001541760 0.4674820210
H 3.2498286040 28.7303491720 -0.8975612800
H 2.9143597250 29.2503088020 0.7981942960
H 2.1281696720 26.6719042660 -0.2358728650
O 6.3093354740 26.7064092660 0.5126216470
O 4.0833133250 26.2701206460 0.3819184500
H 2.4676628760 26.9418978720 1.5034567720
O 2.2876440990 14.9577322520 15.0780740030
C 1.8887576640 14.6379611430 13.8322038760
O 1.4745441420 13.5314549590 13.5208173440
C 3.0776170450 19.3051027510 13.7417624630
C 2.5951745190 18.2440816700 12.8927688970
C 2.3670029110 18.2642192750 11.5052780660
C 1.9724473450 17.1021787300 10.8673335000
C 1.8112284370 15.8703381340 11.5313134670
C 2.0176760490 15.8349783240 12.9327656040
C 2.3727009150 17.0266011620 13.5652300270
H 2.5150689800 19.1846216230 10.9395243310
H 1.8011523200 17.1268106610 9.7900254080
H 2.5208842710 17.0047789410 14.6454286500
H 2.4272999700 14.1311590830 15.6164878650
C 1.4925880880 14.7044728420 10.6325079890
O 1.9037428930 13.5619280580 10.7538174640
O 0.7408371780 15.1232981460 9.5982153740
H 0.5061944060 14.3418577960 9.0150359920
H 3.0674410800 18.9978304130 14.7904179840
C 3.5990428220 20.5553510600 13.5661651870
C 3.7395651390 21.3209864830 12.3035561810
C 4.0825443100 21.4259252120 14.6281907550
C 4.4638110810 22.7044271020 13.9850995040
O 4.2706243310 22.5744404920 12.5957695490
O 4.9168359190 23.7174872400 14.4529894180
O 3.4690421730 21.0341845070 11.1578251070
C 4.2088044010 21.3259964000 15.9872975270
C 4.0661412080 20.2013407990 16.8973540680
C 4.4396969870 18.8765574300 16.5811987590
C 4.2705672040 17.8447307710 17.4972068110
C 3.5903434990 20.4585163260 18.1965480730
C 3.4142224380 19.4251142120 19.1142069020
C 3.7337311880 18.1114750780 18.7626683100
H 4.4454997310 22.2834606700 16.4745240500
H 3.3011475080 21.4767003960 18.4708383910
H 3.0236649640 19.6580017670 20.1096762320
H 3.5805413460 17.2915723150 19.4715781640
H 4.5613393040 16.8248099520 17.2257022140
H 4.9070488860 18.6627051790 15.6172786820
O 6.2454163920 15.3721153400 14.5206546760
C 5.4579029560 15.1947901520 13.4317902910
O 4.7005256860 14.2521036590 13.2986077620
C 6.6992908780 19.8817529330 12.9239816630
C 6.2074952950 18.7265293590 12.1999731840
C 5.9109315340 18.6209435200 10.8255569620
C 5.4930328640 17.4085324160 10.3010039040
C 5.3421813830 16.2500835950 11.0831266020
C 5.6275884720 16.3344627520 12.4643227020
C 6.0420475150 17.5621450030 12.9811521630
H 6.0161043970 19.4951902340 10.1829102010
H 5.2884597350 17.3411124630 9.2314419710
H 6.2636641240 17.6129341250 14.0503273080
H 6.1669492360 14.5742562400 15.1146550230
C 4.9724554430 14.9841905740 10.3616532860
O 5.3978034070 13.8697118840 10.6140914380
O 4.1527323220 15.2604785830 9.3263554310
H 3.9604467280 14.4100975650 8.8254074150
H 6.7192664070 19.6865202990 13.9988758890
C 7.1869873170 21.1217349570 12.6055654340
C 7.2655162170 21.7472772330 11.2511091720
C 7.7229277600 22.1067036530 13.5347081300
C 8.1213559930 23.2834614810 12.7108541750
O 7.8184666810 23.0099088930 11.3655644870
O 8.6530865890 24.3131483540 13.0305708700
O 6.9280141500 21.3267245910 10.1660510970
C 7.8932873670 22.2600061730 14.8908322540
C 7.6926357570 21.4458013740 16.0724673420
C 7.7269571490 20.0342153750 16.1358350550
C 7.5257282760 19.3649056700 17.3359743230
C 7.5091295820 22.1498110080 17.2919409590
C 7.2735044090 21.4787385440 18.4865096680
C 7.2697121760 20.0812674060 18.5083086790
H 8.2308333370 23.2788487070 15.1371345880
H 7.5789458540 23.2410516210 17.2937307710
H 7.1436255990 22.0472584770 19.4112405020
H 7.0918771730 19.5523571530 19.4498858780
H 7.5832010280 18.2720379130 17.3611901230
H 7.9795249070 19.4530463480 15.2483795540
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 -0.1723169620 4.3924795030 16.3091110690
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 -0.1619025850 4.3941896710 8.0483402760
V -0.0818055870 7.1048250220 8.0121816710
V 1.6673560460 6.2162912020 10.4604212790
V 1.6601632210 6.2032476720 13.8801999080
V -0.0850454730 7.0954414610 16.3280050960
O 1.6711428200 6.6286617680 8.4252224610
O -0.0982584910 6.6743042000 10.0261886960
O -0.1035821180 6.6625539370 14.3151071630
O 1.6666036880 6.6107290740 15.9157709500
O 0.0880766400 8.6892674700 16.5238897200
O 1.6547511370 4.6168268130 13.8070001280
O 1.6597631040 4.6301477440 10.5289810870
O 1.6611561290 6.7410986650 12.1728217370
O -0.1302613930 6.5514130150 6.3152312160
O 0.0789187270 8.7003407470 7.8067954850
V -0.1928734110 11.6545470140 8.0236354720
V 1.6041569420 10.7044466030 10.4196401970
V 1.5896104520 10.7248760460 13.8806494800
V -0.2200513840 11.6601345650 16.2576062580
O 1.5846222460 11.2016407000 8.4204186760
O -0.1872784560 11.1618844710 10.0106770460
O -0.2170111920 11.1443766320 14.2867514150
O 1.5780065230 11.2515760640 15.8698449730
O -0.3433067410 13.2509640410 16.2983365410
O 1.5732019240 9.1367709210 13.9023290230
O 1.5818894370 9.1156438630 10.4137297240
O 1.6082252260 11.1239009130 12.1468967020
O -0.0531585590 11.1366816250 6.2836873800
O -0.2367847980 13.2498317370 7.9460407430
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 3.4717264090 4.3904440360 16.3395158200
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 3.4205761130 2.2675909720 6.3234343190
O 3.4652503140 4.3937856550 8.0193352540
V 3.4286500210 7.1413958310 8.0337414870
V 5.2244831920 6.2606115120 10.4510986540
V 5.2159183130 6.2584194320 13.8889038750
V 3.4196932840 7.1381079800 16.3044527010
O 5.2278180750 6.8298019060 8.4461073940
O 3.4379241390 6.6642637270 10.0390966040
O 3.4289123370 6.6566465390 14.3016953780
O 5.2205913240 6.8305582310 15.8936523250
O 3.2750564120 8.7331019980 16.3602735230
O 5.2140814110 4.6711135900 13.8519342500
O 5.2277403280 4.6735506780 10.4879620200
O 5.2283103390 6.7511460290 12.1697315210
O 3.4605248720 6.6625269580 6.3117726070
O 3.2963773330 8.7353110040 7.9678153890
V 3.3898034050 11.5590191960 8.0058439770
V 5.1691032550 10.6687137390 10.4291466800
V 5.1448184800 10.6231484750 13.8787175830
V 3.3900134140 11.5271107510 16.3182293590
O 5.1690462490 11.1174782760 8.3494313600
O 3.4015284210 11.0972676790 9.9822729590
O 3.3937720920 11.1055427750 14.3144103610
O 5.1584261160 11.0558784190 15.9518520690
O 3.4870986000 13.1100552730 16.4981142650
O 5.1741614800 9.0344567340 13.8606619120
O 5.2068179090 9.0802321970 10.4365542030
O 5.1341247010 11.1226913030 12.1607369350
O 3.2129739530 10.9485205660 6.3081749520
O 3.4320477940 13.1492770230 7.8459776450
