&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 5.5500752210 20.0977751470 6.7911327780 1 0 1 C 3.9684045540 23.5645786420 9.1068452750 C 3.5459851490 24.6060794780 10.1388594350 C 1.6994360280 23.9061690930 8.9775886710 O 2.1699722730 24.9041109550 9.7579094050 H 3.5350089040 24.2215394490 11.1686846420 H 4.1239289630 25.5377150080 10.0953796890 H 4.5453341420 22.7353041740 9.5429132010 O 0.5467870070 23.7863660140 8.6248979490 O 2.6946782940 23.0415607010 8.6285002750 H 4.5047683600 23.9945696220 8.2453808620 C 4.2720684220 26.4746122660 4.3829953160 C 4.7840119380 25.6062538710 5.5340965960 C 2.5367235130 25.2586702160 5.2477075420 O 3.6587224630 24.7266778650 5.8083241710 H 5.6565640000 24.9930269640 5.2609405560 H 4.9854235330 26.1857596570 6.4516866430 H 4.5925140560 26.0998873900 3.3994535970 O 1.4207941360 24.8211460910 5.4289999090 O 2.8267121790 26.3292104250 4.4770305390 H 4.5151611890 27.5410230630 4.4905202810 C 0.7735554760 27.3715585390 7.5195612560 C 0.3788590890 27.6110433480 8.9793364720 C 2.6610651080 27.7213879830 8.7739648060 O 1.6249884490 28.0712707490 9.5761938920 H -0.3901934260 28.3860638140 9.1152202780 H 0.0729621040 26.6886522210 9.4993969030 H 0.5232469000 28.2182480720 6.8583876850 O 3.8287828980 27.8111648320 9.0840316960 O 2.2205443940 27.2566146600 7.5732662720 H 0.3785342270 26.4346512630 7.1036844220 C 2.1858505850 27.2882661930 1.1110042420 C 2.6556538030 28.7437910100 1.0566288470 C 4.4784007590 27.3672229450 0.9363844360 O 4.0966753730 28.6409595190 1.2233736630 H 2.4555633580 29.2154131150 0.0813993270 H 2.2594429010 29.3688496580 1.8690618140 H 1.4120681220 27.0429495770 0.3694450010 O 5.6262469210 26.9922981720 0.8496501340 O 3.3989425650 26.5539693220 0.7854695840 H 1.8500753590 26.9656432740 2.1099449470 O 1.2303030500 14.8039528790 14.9644034990 C 0.8755312770 14.7741835670 13.6672684010 O 0.0836832120 13.9868708440 13.1824338210 C 2.8822725810 19.2095344980 13.9056676420 C 2.4215861050 18.1879808770 13.0094775770 C 2.4597325730 18.2040465560 11.5982701450 C 2.0545959410 17.0942581770 10.8797883580 C 1.5910619060 15.9220045070 11.4953466170 C 1.4988860250 15.9034216860 12.9041463940 C 1.9112301340 17.0223184250 13.6228441010 H 2.8336420060 19.0887712050 11.0855783120 H 2.1127029030 17.1057884940 9.7892074490 H 1.8485831700 16.9745210400 14.7133523700 H 0.6830794370 14.1134401700 15.4636680380 C 1.3182050980 14.7413895000 10.5967601130 O 1.7030624630 13.6089611870 10.8133372360 O 0.6831783020 15.1345692650 9.4771216910 H 0.4829849080 14.3201885020 8.9066758200 H 2.7200471400 18.9213230520 14.9475401670 C 3.4830335300 20.4431877200 13.7853680500 C 3.7697763210 21.2050846300 12.5523894570 C 3.8459576920 21.3074372990 14.8920567360 C 4.2522759330 22.6084996850 14.2996529110 O 4.2288855410 22.4818798250 12.9061810250 O 4.6089504810 23.6328000870 14.8257936910 O 3.6650008550 20.9306159970 11.3762004840 C 3.8911953430 21.2081261230 16.2602009920 C 3.8228512840 20.0772302900 17.1660082340 C 4.2085059580 18.7493648510 16.8247877880 C 4.2349773790 17.7262703720 17.7730835560 C 3.5052712340 20.3202208370 18.5315786790 C 3.5439707680 19.2942305120 19.4823057060 C 3.8953115650 17.9855624210 19.1120688720 H 4.0376214600 22.1774903730 16.7570199220 H 3.2323817050 21.3321348540 18.8491251490 H 3.3193090420 19.5311179980 20.5270658160 H 3.9216062780 17.1793030020 19.8515915050 H 4.5516679650 16.7225311970 17.4718660590 H 4.5474095540 18.5306488800 15.8103357200 O 4.7478034560 15.2266459880 14.7945192150 C 4.5357187180 15.0271562190 13.4698816290 O 3.8673072970 14.1161371780 13.0249814550 C 6.4536748340 19.5554254690 13.1944006230 C 6.0249031150 18.4021986840 12.4433819040 C 6.0561454440 18.2586055900 11.0393872440 C 5.6677296890 17.0683407420 10.4581671490 C 5.2070527220 15.9787842280 11.2112548950 C 5.1400740230 16.1029898520 12.6148593850 C 5.5622434640 17.2984704460 13.1945502480 H 6.4084717510 19.0893673560 10.4296172100 H 5.7421082400 16.9474338780 9.3765110590 H 5.5253850740 17.3718105290 14.2852786320 H 4.2932614400 14.4745461310 15.2829826650 C 4.8498327500 14.7513085760 10.4130155080 O 5.3077000080 13.6393323680 10.5832077830 O 4.0397220810 15.1083086890 9.3992295920 H 3.8183283610 14.2856359640 8.8339567000 H 6.2722913920 19.4223100620 14.2648758720 C 7.0477741480 20.7619346910 12.9041795590 C 7.3338138930 21.3394277230 11.5660395710 C 7.4556202650 21.7709590150 13.8739021750 C 7.9098450760 22.9547563120 13.0842351780 O 7.8303743250 22.6306556290 11.7229813860 O 8.3481305500 24.0161265180 13.4455776130 O 7.2048568590 20.8924675570 10.4454693570 C 7.5602966220 21.9166362170 15.2334878300 C 7.4771263050 21.0456930200 16.3952011530 C 7.6063312640 19.6390256880 16.3831536490 C 7.6975268600 18.9035255820 17.5669527470 C 7.3989485600 21.6756269370 17.6664129620 C 7.4642260590 20.9449099140 18.8523609930 C 7.6424318120 19.5493080600 18.8105545050 H 7.8269719180 22.9476147830 15.5106190850 H 7.3464757910 22.7674986620 17.7244167290 H 7.4245676370 21.4731549660 19.8103824850 H 7.7417120800 18.9798138480 19.7421667430 H 7.8398180610 17.8179800280 17.5192669940 H 7.6902010490 19.1044857230 15.4367355670 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 -0.1639501380 4.3908213160 16.3379168140 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 -0.1551303000 4.3921216700 8.0188444190 V -0.1439280130 7.1940567690 8.0485155680 V 1.6346124990 6.1880162980 10.4440701090 V 1.6317088650 6.1836358560 13.8905094360 V -0.1398391320 7.1709271560 16.3017966700 O 1.6345930100 6.7619231820 8.4519342480 O -0.1424639650 6.6294474890 10.0373464040 O -0.1422748100 6.6204034210 14.3045447240 O 1.6310971220 6.7151521820 15.8986804370 O -0.1147815430 8.7641050140 16.2940159020 O 1.6281074300 4.5943669750 13.8639184890 O 1.6360184900 4.5990494970 10.4646926520 O 1.6336587250 6.6625666550 12.1653196130 O -0.1470566620 6.7295896770 6.3199700370 O -0.1467406550 8.7859030210 8.0464662500 V -0.1455800890 11.5328758660 8.0183050740 V 1.6255153630 10.6656535180 10.4653671130 V 1.6246498360 10.5535888730 13.8859246040 V -0.1665961490 11.4860105560 16.2989357430 O 1.6243345040 11.1092319940 8.4295770100 O 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3.4482970090 4.3912650780 7.9976501780 V 3.4101576190 7.2010510370 8.0487610340 V 5.1874734810 6.1855478550 10.4419230910 V 5.1868661290 6.1925300970 13.8926604070 V 3.4032852700 7.1688555680 16.3009465980 O 5.1857288840 6.7666251060 8.4553592340 O 3.4102867370 6.6292633500 10.0370963480 O 3.4070078540 6.6083049270 14.3075445740 O 5.1864459220 6.7607477370 15.8913957030 O 3.3760479580 8.7596406760 16.2889209760 O 5.1932383990 4.6034446100 13.8809339880 O 5.1899122090 4.5970194000 10.4554875210 O 5.1855580750 6.6561595160 12.1635217240 O 3.4114904900 6.7362348610 6.3229589580 O 3.4103771590 8.7945426580 8.0457369070 V 3.3919657060 11.5214910490 7.9972291850 V 5.1761688910 10.6841020410 10.4599062610 V 5.1754012220 10.5390814420 13.8717391870 V 3.4221562610 11.5416238190 16.2675477300 O 5.1725414690 11.1616090490 8.4247640530 O 3.3971943210 11.1035257070 10.0345944370 O 3.4051854840 11.0101299180 14.2876697170 O 5.1750271830 11.0403582470 15.8790987360 O 3.5176037730 13.1442950250 16.2783840400 O 5.1599738160 8.9541223530 13.7781489750 O 5.1793931650 9.0977717210 10.4900286440 O 5.1813647810 11.1441575830 12.1953536490 O 3.3906832630 11.0547101600 6.2772928480 O 3.3555641660 13.1306288160 7.9063721050