&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                       = 209
    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 1.8764533500 10.4066738460 6.5119148610 1 0 1
C 6.1771224240 26.5620962280 11.6857472810
C 6.5779345660 27.7335156160 10.7817438990
C 4.3028574060 27.7275403210 11.0813001600
O 5.3428593170 28.4957090940 10.6664448150
H 7.3518182470 28.3783306500 11.2241280390
H 6.8688911100 27.4187376230 9.7659615380
H 6.4995051590 26.7085650710 12.7294827730
O 3.1384657280 28.0481360280 10.9515041540
O 4.7257316020 26.5769591950 11.6513129060
H 6.5151404680 25.5857170740 11.3121892260
C 4.8915883880 25.9245706930 3.8534447240
C 5.5593774610 24.9795636350 4.8613138410
C 3.2724610160 24.8571417910 5.0688501570
O 4.4447015530 24.5346013880 5.6829040710
H 6.0179337630 24.0960278630 4.3935416640
H 6.2932415250 25.4774385950 5.5131315300
H 5.1949775710 25.7453302300 2.8122785710
O 2.1849886920 24.5194712910 5.4870725400
O 3.4775619620 25.6024040400 3.9632392840
H 5.0198269610 26.9896820270 4.1019926630
C 2.8848701350 25.8522886740 8.5636310040
C 2.3912774360 27.0243054360 7.7149597550
C 4.6789336010 26.9056494880 7.6083859840
O 3.5878770090 27.4081349520 6.9733058260
H 1.6017354500 26.7511093170 6.9981310790
H 2.0773040180 27.8888450940 8.3232555060
H 2.6992767770 24.8801023790 8.0797818750
O 5.8244812510 27.1733333690 7.3151898000
O 4.3233436070 26.0648300160 8.6134917110
H 2.5026009740 25.8550674960 9.5932300540
C 3.2899939730 29.8182550170 1.9930836600
C 3.7373665720 30.9972364640 1.1282114110
C 5.5828734450 29.8433490220 1.8227543620
O 5.1739345810 31.0486323480 1.3493890130
H 3.5600548980 30.8186430290 0.0546035660
H 3.3061994840 31.9611488320 1.4324699980
H 2.5280838680 29.1861736030 1.5138572290
O 6.7373003120 29.5035102820 1.9562218280
O 4.5188757190 29.0487643150 2.1324005760
H 2.9536264530 30.1157656510 3.0008206120
O 2.9381191860 15.4000347880 14.5091361080
C 2.1186304990 15.1048098550 13.4830580390
O 1.6663698440 13.9946716120 13.2621493590
C 1.1789743960 19.8742672880 13.8038220690
C 1.2613675750 18.7637765620 12.9939146750
C 0.7850940920 18.8802829730 11.5692402900
C 0.9596365330 17.6220124140 10.8086003190
C 1.3739150560 16.4328741690 11.3262204970
C 1.7632422610 16.3619583490 12.7312337960
C 1.6787703850 17.5034508360 13.4939892030
H -0.3262930320 18.9762104410 11.6723425970
H 0.6397481370 17.6342695330 9.7680086100
H 1.9498894290 17.4475515540 14.5508569050
H 3.1376171970 14.5671496160 15.0370832630
C 1.4881412380 15.2812421390 10.3611934410
O 2.1459249750 14.2716860080 10.5432016860
O 0.7979361270 15.5402892410 9.2336135030
H 0.7854284300 14.7295040630 8.6477499100
H 1.3630241480 19.8258678390 14.8801492540
C 0.9218784980 21.1152556550 13.1783092480
C 0.9825796620 21.3392271570 11.8266582290
C 1.1009782700 22.8076653460 11.6662055720
C 0.6864251230 22.4085411530 13.8666361760
C 1.2238443270 20.2156520880 10.8467516340
C 0.7648532690 20.4139453040 9.4048723180
C 1.2454685280 19.5457689980 8.4076005090
C 1.0178273650 19.7684920040 7.0476410180
C 0.0535201650 21.5441744410 8.9854982720
C -0.1169326500 21.8220253330 7.6296897820
C 0.3658818120 20.9479757970 6.6630222570
O 0.7930955220 23.4141135840 12.9197021010
O 0.3979797560 22.6033090750 15.0204127450
O 1.4454575840 23.4924514020 10.7369981780
H 2.3300899240 20.1621280680 10.7355810820
H 1.8854608440 18.7007835070 8.6751669650
C 1.5370510020 18.8037059520 6.0228329870
H 0.2484782150 21.1969407610 5.6020514560
H -0.6413159240 22.7348751680 7.3340593470
H -0.3671391980 22.2485627320 9.7008784780
O 6.4707789910 15.3291077300 14.3986823810
C 5.6417113150 15.0195120790 13.3857526090
O 5.1708996610 13.9109015170 13.1966980020
C 4.7091939240 19.7599373290 13.7410695180
C 4.7933152800 18.6675636080 12.9076413330
C 4.3247243010 18.8052609400 11.4825908770
C 4.5052678120 17.5547009260 10.7069282300
C 4.9132042750 16.3571599850 11.2123570230
C 5.2970566120 16.2698325250 12.6186921300
C 5.2108032580 17.4034142630 13.3912551160
H 3.2127530760 18.8983529410 11.5761235830
H 4.1848396900 17.5790244400 9.6669675560
H 5.4770022540 17.3372750580 14.4482945560
H 6.6505180780 14.5133088100 14.9586186650
C 5.0125762820 15.2101164000 10.2411234550
O 5.5722013190 14.1485657360 10.4577007360
O 4.4343513640 15.5302925070 9.0678507800
H 4.3762936590 14.7111985300 8.4936222620
H 4.8925850880 19.6880469510 14.8162874530
C 4.4624353970 21.0130154040 13.1401425360
C 4.5300892530 21.2612355370 11.7929280970
C 4.6863652890 22.7273177150 11.6619676770
C 4.2817705840 22.2978084410 13.8597026030
C 4.7696250660 20.1552020200 10.7902089570
C 4.3207192300 20.3846192460 9.3502953240
C 4.7999150080 19.5265694090 8.3441552730
C 4.5714137210 19.7623429170 6.9869981080
C 3.6095175910 21.5211249450 8.9452054310
C 3.4325874400 21.8077299690 7.5917894650
C 3.9138621090 20.9431904290 6.6161395150
O 4.4097506530 23.3181174860 12.9379777270
O 4.0439383910 22.4757131490 15.0296010420
O 5.0526166740 23.4209042850 10.7496628020
H 5.8767411000 20.0999287250 10.6804870530
H 5.4386332040 18.6782737850 8.6059595780
C 5.0894292890 18.8080794100 5.9519731990
H 3.7853236300 21.2005114010 5.5586709470
H 2.9077501940 22.7177736870 7.2875852880
H 3.1987646210 22.2235262040 9.6701225030
H 5.6401448200 17.9729056790 6.4100956220
H 2.1347776370 18.0037072700 6.4837940180
H 5.7694352560 19.3257832540 5.2548870500
H 2.1746599470 19.3268588360 5.2909879370
H 0.7168896880 18.3266510650 5.4613306540
H 4.2710929850 18.3786276100 5.3506076500
V 0.1119757150 2.9665191680 7.7765061870 0 0 0
V 1.8904057340 1.9427539290 10.1847640600 0 0 0
V 1.8888611000 1.9571750560 13.6606890750 0 0 0
V 0.1106310900 2.9752897570 16.0692903400 0 0 0
O 1.8891825850 2.5039208730 8.1629774970 0 0 0
O 0.1122920740 2.3707581160 9.7413792490 0 0 0
O 0.1116229310 2.3828602890 14.1044178810 0 0 0
O 1.8873767450 2.5133327980 15.6832972490 0 0 0
O 0.1097464780 4.5643984200 16.1005293050
O 1.9101236840 0.3765643760 13.6794967390 0 0 0
O 1.9024580470 0.3646024270 10.1807027420 0 0 0
O 1.8848950210 2.4029113740 11.9225256520 0 0 0
O 0.1095509680 2.4080418870 6.0638123200 0 0 0
O 0.0997665900 4.5563339640 7.7374452270
V 0.1432365150 7.3391259360 7.7328503440
V 1.8931866530 6.4021143580 10.1732095950
V 1.8895830410 6.4061484160 13.6076072560
V 0.1287091980 7.3581324160 16.0208241170
O 1.8921842830 6.8108276610 8.1282905300
O 0.1267747290 6.8631469270 9.7415735830
O 0.1228612530 6.8654965890 14.0233331010
O 1.8915175730 6.8740132440 15.6306659610
O 0.2280400250 8.9526564920 16.1172533160
O 1.8894947210 4.8193106030 13.5686534830
O 1.9040075710 4.8164518250 10.2353301700
O 1.8912269150 6.9116767650 11.8882984210
O 0.0869410620 6.8403513750 6.0267025530
O 0.3431925260 8.9367420010 7.6083644570
V 0.1274537160 11.9069875280 7.7384684180
V 1.9146689850 10.9445701880 10.1401755830
V 1.8933338350 10.9361728010 13.5774525950
V 0.1133159780 11.7981483420 16.0107831820
O 1.9114161040 11.4244823290 8.1241926170
O 0.1328619790 11.4171769960 9.7139236920
O 0.1064594930 11.3659100780 14.0066064810
O 1.8978327440 11.4088453160 15.5791796560
O 0.0590959370 13.3946818700 16.0978587050
O 1.8816334130 9.3500351450 13.5345089150
O 1.8983305950 9.3583986450 10.1667541210
O 1.9144772140 11.4298833390 11.8525727890
O 0.2718285590 11.2918286550 6.0364444560
O 0.1396648090 13.4988571620 7.6102082910
V 3.6654681630 2.9698395120 7.7757465600 0 0 0
V 5.4398694150 1.9409438880 10.1849066410 0 0 0
V 5.4354488560 1.9652938040 13.6630606940 0 0 0
V 3.6607692230 2.9835705780 16.0699512530 0 0 0
O 5.4410131540 2.5049711000 8.1633860230 0 0 0
O 3.6646894550 2.3868140640 9.7447778300 0 0 0
O 3.6595790660 2.4139223650 14.0984651600 0 0 0
O 5.4373445640 2.5262559060 15.6811230550 0 0 0
O 3.6626506390 4.5726217940 16.1079284530
O 5.4127237520 0.3884935630 13.6956231350 0 0 0
O 5.4285060190 0.3631586610 10.1773228560 0 0 0
O 5.4417649770 2.4015732200 11.9207605510 0 0 0
O 3.6644438490 2.4113482340 6.0632450510
O 3.6781110700 4.5595535110 7.7330168580
V 3.6372219260 7.3429598750 7.7317681960
V 5.4425612290 6.4701907790 10.1640809760
V 5.4427450260 6.4520658580 13.6081506230
V 3.6529689280 7.3580133920 16.0188245950
O 5.4430072190 7.0780069520 8.1602784490
O 3.6559156040 6.8787717010 9.7448351030
O 3.6596696660 6.8682063420 14.0214183060
O 5.4450352190 7.0116929710 15.6012220010
O 3.5566108160 8.9527643830 16.1076851450
O 5.4414804380 4.8648182500 13.5805557260
O 5.4384647790 4.8830441740 10.1896102630
O 5.4480078710 6.9516229260 11.8853490460
O 3.6976396890 6.8479649060 6.0256491340
O 3.4378706030 8.9402815210 7.6070961880
V 3.7050260100 11.8826308880 7.7238235250
V 5.4711766270 10.9245092750 10.1232571330
V 5.4528350030 10.8950643730 13.5821831630
V 3.6853816650 11.7890550880 16.0017721660
O 5.4699346740 11.4253764390 8.0611321810
O 3.6998932810 11.3907681500 9.7049276390
O 3.6873197160 11.3401566780 14.0097344740
O 5.4564079960 11.3107866540 15.6697561220
O 3.7321194260 13.3862791210 16.0844715240
O 5.4611600890 9.3065343870 13.5671718470
O 5.4835803790 9.3358567850 10.1087583530
O 5.4615765600 11.3487440300 11.8492860970
O 3.5389441080 11.2713559960 6.0271846820
O 3.7184221480 13.4719386620 7.5658959270
