&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 3.3617788520 8.6597385620 11.7078391700 1 0 1 C 5.8700285820 26.4387948870 11.5698786260 C 6.2690851490 27.6603985970 10.7375467880 C 3.9882828860 27.6048936800 10.9845686970 O 5.0265735070 28.4111715060 10.6413123620 H 7.0271331020 28.2922690920 11.2237772250 H 6.5771283510 27.4067473080 9.7100752340 H 6.1497823670 26.5336725170 12.6305764730 O 2.8238823760 27.9223286870 10.8557669870 O 4.4189796250 26.4193563060 11.4754984860 H 6.2514863730 25.4845153080 11.1818982150 C 4.5396590870 27.0572418920 3.6518626000 C 5.2752620930 25.9452274320 4.3997078860 C 3.0069529250 25.6826949280 4.6401688400 O 4.1975099180 25.0361949200 4.7685380030 H 5.9919112930 25.3948532290 3.7722531070 H 5.7591091770 26.2922577620 5.3276812460 H 4.5387636590 26.9177348000 2.5600965380 O 1.9454035090 25.2092751550 4.9896335460 O 3.1629781510 26.9110254740 4.1095220750 H 4.8820780330 28.0698878320 3.9004813790 C 2.1916280200 26.4177858540 8.0727087590 C 1.8325110890 27.7694963050 7.4319097720 C 4.1201773870 27.5442763020 7.5044481100 O 3.1218097390 28.4078675680 7.2221525410 H 1.3377951060 27.6675735970 6.4532677740 H 1.2296304010 28.4158182700 8.0867204010 H 1.7753155670 25.5628779230 7.5200167630 O 5.2998194110 27.7803718310 7.3525269700 O 3.6383554520 26.3565553980 7.9675056470 H 1.9307808310 26.3667989380 9.1402053220 C 2.9621330670 30.4373952730 1.3581216290 C 3.5472755970 31.2380887380 0.1947514050 C 5.2487004110 30.2222637490 1.3264684830 O 4.9719684850 31.2528927870 0.4905945700 H 3.4047764660 30.7323300140 -0.7746062870 H 3.1954919140 32.2778622560 0.1444223940 H 2.1469903610 29.7566633230 1.0691376270 O 6.3600728250 29.8495974790 1.6285405040 O 4.1022851400 29.6463528590 1.7944680320 H 2.6374840790 31.0698327460 2.2022489990 O 2.6276356780 15.2296938810 14.5535545340 C 1.8848755300 14.9984781360 13.4475050440 O 1.1747261560 14.0200790390 13.3037536510 C 3.0529842540 19.6685490790 13.0131682510 C 2.6323892170 18.5230864440 12.2423714770 C 2.4320447110 18.4288895520 10.8513092570 C 1.9993597620 17.2321756170 10.3098583750 C 1.8022423030 16.0727057120 11.0844395370 C 2.0431348210 16.1365364960 12.4740450000 C 2.4042095950 17.3694780240 13.0149057580 H 2.6038545430 19.2951736230 10.2134635940 H 1.8202147680 17.1643874030 9.2350717180 H 2.5394268250 17.4331139580 14.0973345660 H 2.5864769290 14.4388227950 15.1577902450 C 1.4051179930 14.8378025090 10.3294779830 O 1.7971367120 13.7038874110 10.5600398290 O 0.6054527390 15.1717052410 9.3032674510 H 0.3576272660 14.3392151770 8.7927088530 H 2.8426085550 19.5239164580 14.0764780290 C 3.7042375350 20.8396773730 12.7610894530 C 4.1563814620 21.3714132950 11.4576832490 C 4.1159967080 21.8094463360 13.7634317720 C 4.7256327390 22.9406356890 13.0330832010 O 4.7403380490 22.6221090620 11.6609178060 O 5.2209390410 23.9670253940 13.4282981190 O 4.1175630830 20.8968008900 10.3447021930 C 4.0656585630 21.9055708770 15.1267997760 C 3.6723979600 21.0082137690 16.1952373750 C 3.8020195600 19.6018055490 16.1911010650 C 3.3917972570 18.8602616100 17.2953959510 C 3.1863872980 21.6269908420 17.3643516950 C 2.7475741920 20.8978716980 18.4692807370 C 2.8510359660 19.4989070570 18.4147958570 H 4.3651478540 22.8992554040 15.4870052010 H 3.1140977240 22.7200933490 17.3860471410 C 2.2179793870 21.6151698890 19.6711378940 H 2.5130003700 18.9029026990 19.2694188100 H 3.5046483890 17.7713279660 17.2869235490 H 4.2738473390 19.0915195660 15.3485324740 O 6.1672953810 15.2598735630 15.1719437260 C 5.6070036670 14.9706595440 13.9781794940 O 5.0752003200 13.9036196380 13.7205623610 C 6.7514025060 19.7300563500 13.5428005890 C 6.2805933500 18.5514664170 12.8320338070 C 5.9953586470 18.4546273250 11.4577840530 C 5.5926598560 17.2518829690 10.9049801960 C 5.4686884330 16.0713694890 11.6534905530 C 5.7181985930 16.1444100120 13.0474215630 C 6.0876832630 17.3773980420 13.5985359660 H 6.1032408880 19.3225673970 10.8129784230 H 5.3901805390 17.2099347740 9.8332044880 H 6.2704642680 17.4164761900 14.6751045310 H 6.2237777940 14.4195071730 15.7110420290 C 5.1737059250 14.8312126330 10.8426080970 O 5.6838143500 13.7341612960 10.9879187450 O 4.3305211190 15.1319170310 9.8348282190 H 4.1699276710 14.3200422330 9.2741474460 H 6.6777666220 19.6073926670 14.6272662180 C 7.2931974760 20.9352397470 13.1624238410 C 7.6155757790 21.3624108860 11.7664156490 C 7.7319571160 22.0376705250 14.0144381350 C 8.3317207720 23.0596555360 13.1189565190 O 8.2401648590 22.6021559350 11.7945313570 O 8.8478932560 24.1214883030 13.3614212900 O 7.4415859760 20.8186460350 10.6997508620 C 7.6434645970 22.4330786820 15.3261895800 C 7.1217825580 21.8770801250 16.5517780970 C 7.0441511900 20.5101079910 16.8891445620 C 6.5008521510 20.1261352450 18.1053913020 C 6.6939559810 22.8255002770 17.5100791840 C 6.1136317630 22.4501732260 18.7216287140 C 6.0112518160 21.0786836400 19.0015727690 H 8.0147841820 23.4603866450 15.4576641290 H 6.8349307180 23.8870190420 17.2855809790 C 5.6691273140 23.4906208490 19.7104279460 H 5.5739431900 20.7635327840 19.9540387420 H 6.4619045100 19.0644272900 18.3685625840 H 7.5007502430 19.7575208240 16.2429054160 H 1.6616258280 22.5170529990 19.3744369960 H 4.9249856290 24.1752979470 19.2720029900 H 6.5228050430 24.1159833290 20.0266480230 H 5.2383908500 23.0354750560 20.6136883580 H 3.0426303330 21.9338085320 20.3263384290 H 1.5495004040 20.9883378640 20.2768716610 V -0.1699219990 2.8292941410 8.0429097480 0 0 0 V 1.6083422520 1.8195301860 10.4543054530 0 0 0 V 1.6113476060 1.8017968960 13.9304432490 0 0 0 V -0.1697485920 2.8187565680 16.3384798780 0 0 0 O 1.6073201000 2.3670691400 8.4318680680 0 0 0 O -0.1693896600 2.2436510740 10.0118008190 0 0 0 O -0.1692808760 2.2148296500 14.3749818440 0 0 0 O 1.6082834010 2.3543402810 15.9515050840 0 0 0 O -0.1654024350 4.4089545080 16.3903520900 O 1.6406208360 0.2207037090 13.9333291270 0 0 0 O 1.6233384950 0.2386736040 10.4415062760 0 0 0 O 1.6044892160 2.2610807220 12.1952137970 0 0 0 O -0.1692983130 2.2572205570 6.3346285380 0 0 0 O -0.1706802570 4.4203536660 7.9820187790 V -0.1678270280 7.2133664590 8.0775261090 V 1.5928243700 6.1617311510 10.4421442520 V 1.5967354500 6.2306523230 13.9054332510 V -0.1764970790 7.2407394190 16.2919697560 O 1.5976984890 6.7367608990 8.4819399610 O -0.1695343930 6.6522506910 10.1215309600 O -0.1728561250 6.7249634890 14.2425668390 O 1.5899640050 6.7814878250 15.8888245960 O -0.1865851430 8.8318154540 16.2476394990 O 1.5646833760 4.6443975830 13.8705528490 O 1.5984294760 4.5761970890 10.4977569320 O 1.7349439070 6.7320167440 12.1582933780 O -0.1753291270 6.8462076370 6.3299525090 O -0.1469414990 8.8037554090 8.1614161690 V -0.1623366270 11.4866133460 8.0620283710 V 1.6533862160 10.8324670220 10.5370367360 V 1.5984104220 10.7447452540 13.9144526700 V -0.1892480570 11.5128440010 16.3817460620 O 1.6393908100 11.2138150440 8.5064226270 O -0.1603439160 11.0265005900 10.0894394660 O -0.1892637590 11.0914862310 14.3594425240 O 1.5973783200 11.1494722790 15.9320821230 O -0.1681217030 13.1000866010 16.5503341610 O 1.7062893180 9.1598043950 13.7375002420 O 1.8618548990 9.2398286080 10.6924654110 O 1.5656667010 11.3508477140 12.2324817520 O -0.1663668440 10.9345148200 6.3645953960 O -0.2104664280 13.0796019950 7.9183767380 V 3.3821539470 2.8357480800 8.0448318550 0 0 0 V 5.1584981400 1.8123784310 10.4485375160 0 0 0 V 5.1545726530 1.7985870810 13.9356844710 0 0 0 V 3.3812326210 2.8307451340 16.3386191830 0 0 0 O 5.1586548820 2.3730416980 8.4301386770 0 0 0 O 3.3825468960 2.2622636160 10.0176912920 0 0 0 O 3.3815100980 2.2575249730 14.3661895060 0 0 0 O 5.1571055390 2.3648799020 15.9523381250 0 0 0 O 3.3757092350 4.4208856870 16.3830656900 O 5.1248310990 0.2201256430 13.9714430030 0 0 0 O 5.1437884190 0.2343460040 10.4071441510 0 0 0 O 5.1629876740 2.2358541320 12.1942584800 0 0 0 O 3.3826667880 2.2694071730 6.3351109500 O 3.3822029710 4.4271376300 7.9973199470 V 3.3789179970 7.1923122340 8.0605668780 V 5.1691804800 6.1789268730 10.4471870460 V 5.1632986710 6.2351247700 13.9054848890 V 3.3789563110 7.2071359190 16.3014528700 O 5.1651298550 6.7652299000 8.4889282810 O 3.3772611520 6.6856796680 10.0776082700 O 3.3787611510 6.6670103960 14.3163127710 O 5.1679543260 6.7725109570 15.8869185000 O 3.3817375370 8.7962822730 16.3048871390 O 5.1995601590 4.6494967410 13.8603954010 O 5.1670333440 4.5934212490 10.5074195920 O 5.0205055460 6.7463527890 12.1617269600 O 3.3864137320 6.7629030030 6.3261211490 O 3.3620335470 8.7812519660 8.0781724770 V 3.4138122210 11.6324280660 8.0675044390 V 5.1421684650 10.7787925130 10.5425470120 V 5.1209467230 10.7600441940 13.9310469260 V 3.3472274410 11.6319837620 16.3577432660 O 5.1546486040 11.1273898790 8.5004044620 O 3.4126066500 11.3337046530 10.1254112720 O 3.3543124250 11.2503020040 14.3204893710 O 5.1237956050 11.2038592540 15.9392505720 O 3.2932074340 13.2251279820 16.4200888020 O 5.0215391140 9.1704079630 13.7949127470 O 4.9258466490 9.1864868300 10.6885219980 O 5.1790142210 11.3083897120 12.2333413550 O 3.3723288360 11.1164874130 6.3566166000 O 3.4842125210 13.2261861130 7.9956600220