&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 5.2093095210 19.5977751470 2.6987929860 1 0 1 C 3.8994910190 23.7079256120 9.0972044680 C 3.5101493850 24.7587297720 10.1320895450 C 1.6572799080 24.1632028950 8.9218370570 O 2.1631935530 25.1323238180 9.7222002850 H 3.4536409150 24.3665752060 11.1587567880 H 4.1365690520 25.6597206780 10.1144837210 H 4.4399630200 22.8510223380 9.5257675570 O 0.5103937850 24.1169874300 8.5394828880 O 2.6099326430 23.2436201560 8.6016797240 H 4.4612946630 24.1252425390 8.2460007280 C 4.4176403180 26.5792935220 4.3592735360 C 4.8341200020 25.7511421370 5.5718967400 C 2.5882039440 25.5071927570 5.2118303700 O 3.6615863380 24.9225121370 5.8121136810 H 5.6986380940 25.0997054930 5.3786101220 H 4.9997132470 26.3635495940 6.4750971040 H 4.7335172790 26.1217435290 3.4089415830 O 1.4435781510 25.1410556570 5.3674495640 O 2.9637242450 26.5426466190 4.4254090750 H 4.7364560110 27.6296413830 4.4048112830 C 0.8181893320 27.6288456430 7.5731239080 C 0.4231732120 27.8342218650 9.0384941160 C 2.7062047780 27.9475353180 8.8359061190 O 1.6700046300 28.2744870430 9.6481630430 H -0.3426322030 28.6089712610 9.1928326960 H 0.1124322350 26.9003739580 9.5341310830 H 0.5607811570 28.4877262830 6.9308260800 O 3.8734338310 28.0268959470 9.1512117550 O 2.2663680250 27.5220993190 7.6209001530 H 0.4279039550 26.6979235700 7.1397137780 C 2.2995543080 27.4441990220 1.1402517300 C 2.7678152820 28.9014875940 1.1194654410 C 4.5953037240 27.5295957170 1.0032666550 O 4.2073757760 28.7997310700 1.2977151690 H 2.5750706420 29.3927680710 0.1526301890 H 2.3620623230 29.5078292420 1.9414789500 H 1.5443904450 27.2106634260 0.3764604410 O 5.7454760190 27.1583399730 0.9287668680 O 3.5209619800 26.7151413810 0.8318265460 H 1.9418175630 27.1075718960 2.1263009520 O 1.4071118940 14.7391167100 15.0926933180 C 1.0113088240 14.7420870660 13.8095941720 O 0.1789892770 13.9878801310 13.3352767290 C 2.9953353900 19.1778246920 14.0645363830 C 2.5116385700 18.1683628110 13.1602613320 C 2.4082997920 18.2494916430 11.7561894450 C 1.9523880170 17.1605970320 11.0336088310 C 1.5851587690 15.9506596730 11.6376492630 C 1.6171466550 15.8762633070 13.0478452170 C 2.0785424640 16.9691707880 13.7723577820 H 2.6986056340 19.1694277110 11.2487772910 H 1.8789383870 17.2306523120 9.9478029760 H 2.1067953900 16.8839410630 14.8621614920 H 0.8365128270 14.0730007390 15.5983348730 C 1.2991975270 14.7851734060 10.7257120800 O 1.7211018400 13.6592049840 10.9116790940 O 0.6251950610 15.1850468590 9.6343412290 H 0.4375448860 14.3834891040 9.0477285400 H 2.8912232350 18.8574206620 15.1084555500 C 3.5503553360 20.4442684600 13.9542821260 C 3.7445397870 21.2691162470 12.7367756370 C 3.9938421310 21.2667232980 15.0762160450 C 4.4437608760 22.5573783300 14.5004180540 O 4.3202226680 22.4851498850 13.1013159790 O 4.8812222950 23.5447373720 15.0339762250 O 3.4627707340 21.0631672230 11.5755839930 C 4.0143011730 21.1482072350 16.4471773440 C 3.7713801210 20.0553298630 17.3687736850 C 4.0520043920 18.6900507460 17.1292895010 C 3.8238023740 17.7137860680 18.0894213010 C 3.2979996680 20.3953975740 18.6547294590 C 3.0447400890 19.4187110190 19.6135728440 C 3.2959001070 18.0734917220 19.3332509660 H 4.2477462100 22.1034480700 16.9396148040 H 3.0947860860 21.4445538380 18.8906595200 H 2.6601997420 19.7214266970 20.5921328390 H 3.1180962980 17.2908904630 20.0744789340 H 4.0674856360 16.6687107030 17.8751933120 H 4.5180459650 18.3444475150 16.1991375170 O 5.0199201450 15.4411433460 14.7645014490 C 4.7678900570 15.1865735770 13.4487169480 O 4.0725470620 14.2668724850 13.0750084290 C 6.8235113880 19.6588937500 12.9986842970 C 6.2401950890 18.5374853320 12.2865790530 C 5.9593596910 18.4641203560 10.9020997030 C 5.4901659190 17.2854585870 10.3576535990 C 5.1697863150 16.1614961240 11.1399108580 C 5.3226754820 16.2431047110 12.5371083230 C 5.9129002940 17.3962832060 13.0629772330 H 6.1526897780 19.3344444730 10.2749312450 H 5.3549258380 17.2147405070 9.2765979150 H 6.1839505810 17.3536811180 14.1312766680 H 4.5899398230 14.6998300290 15.2765377920 C 4.7795897210 14.9179526340 10.3849417320 O 5.2873842800 13.8261468520 10.5517320260 O 3.9018624250 15.2252382010 9.4174139290 H 3.7136455390 14.3858374970 8.8688960970 H 7.1184089880 19.3732029120 14.0158581410 C 7.1888370890 20.9598601540 12.7245566450 C 7.1612963640 21.6376201070 11.3955374600 C 7.7016259950 21.9388039240 13.6642272620 C 8.0609856250 23.1409980820 12.8598008760 O 7.6951829960 22.9094449520 11.5245204730 O 8.5927624810 24.1688928320 13.1887140970 O 6.7815576980 21.2454867070 10.3142644590 C 7.7999414290 22.1028745810 15.0275852230 C 7.5179024960 21.3116020120 16.2062910380 C 7.5306084680 19.8988332150 16.3123753360 C 7.2445135010 19.2595095920 17.5153274210 C 7.2515083610 22.0462106160 17.3909797000 C 6.9430098970 21.4050252400 18.5864448340 C 6.9276315260 20.0094237870 18.6488307290 H 8.1006179420 23.1303290410 15.2818726010 H 7.3130940650 23.1389145540 17.3646042960 H 6.7679282240 22.0047158470 19.4837021860 H 6.6954814790 19.5076615040 19.5928975500 H 7.3107205020 18.1680720520 17.5789342930 H 7.8999678640 19.2878958300 15.4878347600 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 -0.1589611950 4.3907233860 16.3427534090 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 -0.1505493700 4.3923175660 8.0230791890 V -0.1146193780 7.2066584620 8.0755490530 V 1.6629025170 6.1967959720 10.4680053630 V 1.6633947130 6.1994385140 13.9156686020 V -0.1062626070 7.1922879400 16.3277345700 O 1.6642590170 6.7753053870 8.4779196360 O -0.1136855430 6.6379110500 10.0617083620 O -0.1103723850 6.6368418860 14.3304958950 O 1.6642504230 6.7392035600 15.9230137180 O -0.0801905930 8.7858612690 16.3263355760 O 1.6558753830 4.6104508580 13.8891209450 O 1.6616847120 4.6080684900 10.4837542940 O 1.6641256270 6.6750547270 12.1893238630 O -0.1141702590 6.7464948990 6.3441838610 O -0.1186342900 8.7976527430 8.0829602710 V -0.1043546600 11.5716853740 8.0770631080 V 1.6669908930 10.6886996730 10.5164736780 V 1.6754836520 10.5796725710 13.9373737090 V -0.1164138120 11.5032875900 16.3571212470 O 1.6657826540 11.1410521700 8.4875141700 O -0.1094024760 11.1334666710 10.0850311400 O -0.1075360820 10.9903619380 14.3526454120 O 1.6773894180 11.2132757060 15.9137040820 O -0.1901514040 13.1109151920 16.4109230110 O 1.6972028780 8.9926465910 13.8715023310 O 1.6626222310 9.1027205430 10.5434871100 O 1.6626254450 11.1483001740 12.2547690030 O -0.1025227380 11.0444245090 6.3624618460 O -0.0634904200 13.1749361270 7.9891102400 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 3.4591784970 4.3889321830 16.3653733570 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 3.4210296070 2.2570073180 6.3227200710 O 3.4518273130 4.3914482650 8.0023803850 V 3.4406431900 7.2155456650 8.0756863420 V 5.2151850840 6.1952305810 10.4670925410 V 5.2186050820 6.2055601380 13.9174156010 V 3.4378947620 7.1919915260 16.3262553580 O 5.2146314910 6.7746814160 8.4803786800 O 3.4391707590 6.6398658060 10.0624034380 O 3.4401437720 6.6240434500 14.3329347090 O 5.2193437050 6.7796084820 15.9168663820 O 3.4151533660 8.7829168230 16.3187750490 O 5.2220926650 4.6165384030 13.9008635790 O 5.2133135810 4.6067429690 10.4785269650 O 5.2169924600 6.6699548280 12.1885867380 O 3.4433606010 6.7561116660 6.3472309390 O 3.4446736720 8.8084165450 8.0823772170 V 3.4317164540 11.5558184300 8.0501862280 V 5.2159212500 10.7015253400 10.5086688820 V 5.2257514400 10.5691586460 13.9160108610 V 3.4805162210 11.5713417540 16.3193771710 O 5.2136380830 11.1977945070 8.4843435740 O 3.4389089790 11.1300598230 10.0904000870 O 3.4566191170 11.0446275810 14.3339904310 O 5.2284852160 11.0547429050 15.9278865550 O 3.5979729320 13.1662487120 16.3317051460 O 5.2030928200 8.9853311590 13.8114405540 O 5.2177777870 9.1158285960 10.5414891160 O 5.2318529780 11.1837561620 12.2385189800 O 3.4403730440 11.0829436550 6.3344276930 O 3.3859294760 13.1621963280 7.9602720810