&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 3.7900555130 18.0977751470 3.3612970150 1 0 1
C 4.2665251950 23.6618589630 8.8988734690
C 3.9725482310 24.7325978980 9.9475920190
C 2.0119633690 24.1032360100 8.9357063580
O 2.5762829460 25.0666924020 9.6983776930
H 4.0537486490 24.3667002860 10.9803290790
H 4.5680118140 25.6474683860 9.8322160050
H 4.8253600410 22.8059446390 9.3048236670
O 0.8337834470 24.0446117880 8.6590470690
O 2.9403320260 23.2039525430 8.5098234130
H 4.7678634290 24.0544389410 7.9996785130
C 4.4921851680 26.7797130000 4.3860529510
C 4.9892844620 25.8712672380 5.5118479330
C 2.7530694510 25.5125529870 5.1658490920
O 3.8706363020 24.9661560150 5.7207670680
H 5.8754004020 25.2813433400 5.2316539570
H 5.1586015290 26.4150228100 6.4570980920
H 4.8450089620 26.4503512430 3.3973616480
O 1.6376559780 25.0633088420 5.3158071340
O 3.0476822210 26.6115384760 4.4367176170
H 4.7172285620 27.8439381950 4.5421946190
C 0.9635865630 27.4322935640 7.5123293570
C 0.5907915200 27.7046431640 8.9715271100
C 2.8653782190 27.8596401410 8.7222416410
O 1.8363717590 28.2102256390 9.5327662650
H -0.1940229990 28.4648810100 9.0998061920
H 0.3162021330 26.7888605520 9.5202925390
H 0.6753009080 28.2491780530 6.8294539950
O 4.0364947010 27.9785610830 9.0087107740
O 2.4136554900 27.3605075320 7.5394342090
H 0.5878571640 26.4713829850 7.1359547700
C 2.4271128570 27.2598511940 0.9964274540
C 2.8856427340 28.7184641100 1.0407513360
C 4.7160083620 27.3666831690 0.8064633050
O 4.3291069600 28.6156045890 1.1867189520
H 2.6720825540 29.2569329690 0.1036858650
H 2.4918268130 29.2787272520 1.9004013000
H 1.6484973960 27.0613237980 0.2463841360
O 5.8662469980 27.0081303360 0.6827984980
O 3.6417669340 26.5602992020 0.6080707060
H 2.1040195280 26.8663380420 1.9731751820
O 1.2422806180 15.3533452310 15.0308457350
C 0.8964076520 15.2901761840 13.7273075120
O 0.1230102850 14.4771482820 13.2598953110
C 3.0201986500 19.6943577560 13.8892509570
C 2.5137712640 18.6745983600 13.0049036200
C 2.5839451590 18.6437890930 11.5944962800
C 2.1342080740 17.5339615230 10.8982584180
C 1.6407511470 16.3815827120 11.5309178230
C 1.5229410820 16.4022683600 12.9374240260
C 1.9226580480 17.5484608570 13.6269515140
H 3.0143884330 19.4927018580 11.0615923610
H 2.2064221400 17.5222896070 9.8087857030
H 1.7147035650 17.5693958070 14.7069701200
H 0.7459114850 14.6087740540 15.5208304060
C 1.3755009000 15.1717651020 10.6636624710
O 1.7803363410 14.0557254330 10.9223386260
O 0.7325552970 15.5176449770 9.5343400370
H 0.5557146150 14.6856139480 8.9854526110
H 2.7471809170 19.5103451220 14.9390688600
C 3.7497568730 20.8517685130 13.7589792490
C 4.1373832540 21.5649286290 12.5208624210
C 4.1508340790 21.7064364910 14.8633016090
C 4.6404194580 22.9714869710 14.2651500560
O 4.6588859880 22.8123302960 12.8683089760
O 5.0349516360 23.9855027120 14.7785147550
O 4.0559167790 21.2552854780 11.3514144730
C 4.1703038230 21.5744970700 16.2248382130
C 3.9998008840 20.3946497320 17.0609497710
C 4.4851306270 19.1195791130 16.6913725920
C 4.3551166720 18.0114118150 17.5272642990
C 3.4434672100 20.5241179230 18.3422678430
C 3.2912295880 19.4112481840 19.1728480450
C 3.7175874740 18.1462421350 18.7679305280
H 4.3628002890 22.5106717140 16.7677275850
H 3.1008917500 21.5047190150 18.6886882910
H 2.8343366240 19.5518243680 20.1569035650
H 3.6086485880 17.2755734740 19.4222299950
H 4.7996951790 17.0461514260 17.2509955920
H 5.0848290380 19.0588329640 15.7725587470
O 4.4580407070 15.7739207330 14.7587172890
C 4.5384810750 15.4091668980 13.4038752580
O 4.0617392340 14.3755449290 13.0145359550
C 6.6456796800 19.8607073310 13.2105925340
C 6.1305483490 18.7557381110 12.4288672490
C 6.0609264490 18.6640406560 11.0222251980
C 5.6253721500 17.4963019940 10.4197793160
C 5.1892234360 16.3851787910 11.1530283230
C 5.1596040930 16.4780251530 12.5631210900
C 5.6604703240 17.6415182190 13.1559315090
H 6.3835772220 19.5113591220 10.4189854500
H 5.6228703530 17.4284017680 9.3293711400
H 5.7838177370 17.6606329240 14.2464343940
H 4.1024507860 14.9570246850 15.2480044860
C 4.8485527880 15.1581271540 10.3471621810
O 5.3458556370 14.0632331060 10.5170974930
O 4.0160927230 15.4859507310 9.3446671460
H 3.8202428010 14.6463266720 8.7942179960
H 6.5035086250 19.6927485160 14.2819783000
C 7.2978419900 21.0371037680 12.9445802150
C 7.6530912940 21.5912395620 11.6053604600
C 7.7609116340 22.0198445750 13.9179356840
C 8.3170426150 23.1562409670 13.1367401660
O 8.2368736170 22.8379481720 11.7708577850
O 8.8335932700 24.1812532940 13.5007677250
O 7.5350170810 21.1302243180 10.4916096990
C 7.8175666130 22.1790601790 15.2803210200
C 7.5810734930 21.3446468010 16.4413941960
C 7.6382075390 19.9344631920 16.4649634570
C 7.4666616490 19.2248043810 17.6471851690
C 7.3774321340 22.0103900950 17.6752274790
C 7.1650798840 21.2984891310 18.8524447000
C 7.2028408160 19.9024788620 18.8395726730
H 8.1368453160 23.1955359230 15.5551108490
H 7.4191095450 23.1032574680 17.7081078620
H 7.0339567170 21.8422505150 19.7910717730
H 7.0556313120 19.3416404770 19.7678367640
H 7.5441029700 18.1320099060 17.6434377240
H 7.8565452690 19.3867620810 15.5472095280
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 -0.1563360570 4.3896314780 16.3310853700
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 -0.1478740670 4.3909009610 8.0175514180
V -0.0754289110 7.3449196120 8.0131002960
V 1.7003188050 6.3267759920 10.4201629480
V 1.6988024280 6.3100894720 13.8682895600
V -0.0723075440 7.3264211830 16.2760299420
O 1.7023364480 6.9119374410 8.4250603550
O -0.0760889790 6.7686333900 10.0064394820
O -0.0750860380 6.7514675270 14.2837051390
O 1.6999795970 6.8725885010 15.8680184280
O -0.0569369650 8.9166708900 16.2844706290
O 1.6923902670 4.7222958350 13.8387395490
O 1.6964212610 4.7394228140 10.4463167970
O 1.7021362000 6.8096220340 12.1456119430
O -0.0748370000 6.8515345890 6.2902368340
O -0.0787114580 8.9347924930 7.9836233340
V -0.0446163970 11.8349295390 7.9818054340
V 1.7218641070 10.8627177740 10.4010407510
V 1.7228525190 10.8108620670 13.8400304140
V -0.0566875120 11.8418319970 16.2373168640
O 1.7225372330 11.3599315680 8.3666809330
O -0.0516531090 11.3181998880 9.9729825350
O -0.0536410640 11.2591943190 14.2543021000
O 1.7293350530 11.4783056540 15.8170015370
O -0.0923194980 13.4558252830 16.2669866220
O 1.7289828970 9.2245809180 13.8116255160
O 1.7225123160 9.2775038810 10.4363131070
O 1.7179338580 11.3424081840 12.1367801600
O -0.0516685520 11.3730210130 6.2421940870
O 0.0119008450 13.4417248980 7.9608767230
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 3.4623225940 4.3879449820 16.3512212310
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 3.4206444890 2.2580682300 6.3226949580
O 3.4564655680 4.3900865780 7.9973801150
V 3.4804848250 7.3481359090 8.0112034160
V 5.2525462510 6.3231164760 10.4196091620
V 5.2529955870 6.3164487460 13.8679694450
V 3.4761015750 7.3227924780 16.2761591900
O 5.2539799550 6.9075008760 8.4267402120
O 3.4777861900 6.7694632440 10.0057548310
O 3.4758026450 6.7463169460 14.2855939900
O 5.2551015860 6.8974535290 15.8626636190
O 3.4656370490 8.9112746910 16.2870521030
O 5.2507871790 4.7290858910 13.8440447780
O 5.2479157580 4.7360158950 10.4469954900
O 5.2541912420 6.8100466700 12.1435882090
O 3.4812190070 6.8492740220 6.2922317170
O 3.4884788310 8.9394890190 7.9749109540
V 3.4865918540 11.8194189800 7.9525683900
V 5.2684473850 10.8940728910 10.3963697660
V 5.2787029690 10.8104726430 13.8266790330
V 3.5217244120 11.8952148220 16.1970384140
O 5.2684468240 11.4367766160 8.3709854450
O 3.4897634890 11.3262983660 9.9754041700
O 3.5038042200 11.2762552640 14.2431319290
O 5.2788972560 11.3897460730 15.8265172820
O 3.5893446040 13.5088846030 16.1601006020
O 5.2669155640 9.2254781820 13.7667766610
O 5.2626944380 9.3090275030 10.4324669790
O 5.2812063820 11.3764405590 12.1293248350
O 3.5003311140 11.4116906960 6.2088685260
O 3.4327847860 13.4293822630 7.9151428550
