&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 3.1802530360 17.5977751470 3.7025632100 1 0 1 C 4.2862341030 23.6519417660 8.8668793890 C 3.9699718410 24.7122124700 9.9190070380 C 2.0252107760 24.0596653220 8.8935222890 O 2.5723189920 25.0312271430 9.6583248690 H 4.0449000760 24.3404453910 10.9501821150 H 4.5555002410 25.6346937910 9.8152563070 H 4.8587332430 22.8046094770 9.2712347220 O 0.8491055390 23.9854854250 8.6119537560 O 2.9682560440 23.1731572750 8.4720137340 H 4.7822888660 24.0569159640 7.9704530320 C 4.5121601240 26.7534300650 4.3595579940 C 5.0028608530 25.8611582970 5.5006079270 C 2.7707677030 25.4913863660 5.1433792920 O 3.8865976190 24.9523949360 5.7079626600 H 5.8946085280 25.2725019410 5.2367893620 H 5.1581037260 26.4173022040 6.4410854940 H 4.8715386930 26.4111953820 3.3774477630 O 1.6552829730 25.0427085940 5.2925617770 O 3.0673700360 26.5840632310 4.4042822060 H 4.7352710780 27.8199234810 4.5022532950 C 0.9728897620 27.4167119300 7.4831447550 C 0.5975047200 27.6826600330 8.9431322390 C 2.8725676120 27.8404133590 8.6976780380 O 1.8421958410 28.1845142350 9.5093811160 H -0.1868410280 28.4431083620 9.0733754980 H 0.3207620550 26.7649297830 9.4875292310 H 0.6832020100 28.2354837320 6.8031450870 O 4.0431511430 27.9587179160 8.9866633780 O 2.4230069000 27.3485413460 7.5113630440 H 0.6000311010 26.4564590630 7.1021696340 C 2.4257446780 27.2548591400 0.9745177500 C 2.8860372620 28.7132824270 1.0145167900 C 4.7145530550 27.3587077030 0.7816436710 O 4.3293500600 28.6088490100 1.1596073360 H 2.6725671000 29.2492013050 0.0759141180 H 2.4937800760 29.2770204170 1.8725927060 H 1.6451240320 27.0563878250 0.2264693280 O 5.8639664110 26.9984715070 0.6583707910 O 3.6388529480 26.5532651050 0.5850027350 H 2.1047905820 26.8641491430 1.9533383400 O 1.3683092290 15.5069370870 15.0660782720 C 0.9422279700 15.4036680750 13.7664980780 O 0.1594453940 14.5639224830 13.3844005850 C 2.9865416350 19.7884096010 13.8110970610 C 2.5072432620 18.7676946550 12.9226061670 C 2.6411813810 18.6801595420 11.5211685760 C 2.2021262090 17.5443317050 10.8571392470 C 1.6840275430 16.4192596280 11.5201436620 C 1.5271506260 16.4923602940 12.9210150370 C 1.8840393650 17.6767883630 13.5626632270 H 3.1003354780 19.5061358250 10.9742331040 H 2.3060103360 17.4832930800 9.7717792750 H 1.5678724060 17.8046138280 14.6079007490 H 0.9136551810 14.7487477500 15.5846390790 C 1.4105695460 15.1840013090 10.6947542150 O 1.7587942260 14.0663426760 11.0183495470 O 0.8118704070 15.5085957500 9.5363241560 H 0.6193998030 14.6664379300 9.0068453780 H 2.6912004440 19.5981710640 14.8498496560 C 3.7639490050 20.9063983580 13.7075527020 C 4.1951157150 21.6302770490 12.4946271970 C 4.1775820180 21.7080883290 14.8437451790 C 4.7119515680 22.9758639340 14.2878467720 O 4.7472777920 22.8526623260 12.8846080910 O 5.1301375720 23.9630954620 14.8327281800 O 4.1161489350 21.3463111370 11.3190301430 C 4.1953810510 21.5055132960 16.1961104250 C 3.9867566950 20.3038227990 16.9992682020 C 4.3491138070 19.0031308650 16.5747576060 C 4.2299448520 17.8993402820 17.4206568200 C 3.5340769480 20.4429431430 18.3223469290 C 3.3797040760 19.3334644880 19.1564274280 C 3.7136671150 18.0538629080 18.7162588620 H 4.4359994650 22.4054877470 16.7792529230 H 3.2786496650 21.4370286760 18.7033039290 H 3.0079637420 19.4900013760 20.1731725250 H 3.6226803090 17.1862786100 19.3775257960 H 4.6210058430 16.9183238880 17.1129773610 H 4.8206308880 18.8911125330 15.5933845230 O 4.4225097240 15.6981700450 14.7769201830 C 4.5087833790 15.3665225700 13.4167601960 O 4.0664124300 14.3217232120 13.0111319130 C 6.5759336450 19.8354527320 13.2126695170 C 6.0748449460 18.7188787340 12.4380989430 C 6.0753664280 18.5936010090 11.0323579990 C 5.6664738140 17.4134144520 10.4366045740 C 5.2081042220 16.3180682970 11.1785829490 C 5.1180590660 16.4435316980 12.5828744090 C 5.5698023920 17.6256425630 13.1720692030 H 6.4285741250 19.4265285980 10.4258575390 H 5.7107749330 17.3200595360 9.3492882550 H 5.5792397670 17.6829381400 14.2637785960 H 4.1292447830 14.8393361620 15.2520644900 C 4.8884265000 15.0856213470 10.3754322110 O 5.4187570760 14.0024880370 10.5264839040 O 4.0328227480 15.4055292990 9.3924434630 H 3.8491157030 14.5762954390 8.8196913540 H 6.3875251620 19.6998583270 14.2815750200 C 7.2688559660 20.9873098270 12.9415468200 C 7.6509145300 21.5246649580 11.6024906180 C 7.7516857000 21.9640214730 13.9123199780 C 8.3397557930 23.0831827540 13.1293864570 O 8.2605558090 22.7600572370 11.7656308590 O 8.8825346340 24.0955562390 13.4914296290 O 7.5309565970 21.0648654930 10.4884044980 C 7.8254180930 22.1185656280 15.2748099590 C 7.5828097750 21.2858272920 16.4359528620 C 7.5719294160 19.8747020290 16.4476131520 C 7.4016911180 19.1624123180 17.6281158680 C 7.4410453860 21.9501334250 17.6789882140 C 7.2299769230 21.2382444240 18.8560753070 C 7.2076676360 19.8418143120 18.8331612140 H 8.1724764010 23.1264923940 15.5484158860 H 7.5277044090 23.0405205020 17.7176254140 H 7.1417768440 21.7807730200 19.8002640440 H 7.0634159200 19.2807283920 19.7614147210 H 7.4166362990 18.0666642940 17.6127915310 H 7.7264627100 19.3292235730 15.5160363500 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 -0.1551348170 4.3896232350 16.3291431140 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 -0.1475863960 4.3907454870 8.0175381800 V -0.0697781250 7.3549565950 8.0037562480 V 1.7042346810 6.3392810750 10.4133669550 V 1.7061519060 6.3209350190 13.8618111600 V -0.0654322230 7.3300446840 16.2709103520 O 1.7083641070 6.9270262770 8.4184268980 O -0.0717410800 6.7800022970 9.9982667790 O -0.0684679610 6.7571306680 14.2782731770 O 1.7091322940 6.8863274940 15.8605248100 O -0.0572996440 8.9193008140 16.2856123000 O 1.7012376270 4.7332439760 13.8324169540 O 1.6985779980 4.7518688080 10.4401065830 O 1.7053394870 6.8216690130 12.1393042320 O -0.0681650210 6.8507014300 6.2851324720 O -0.0731889590 8.9452275890 7.9638141240 V 0.0021111840 11.8460071790 7.9712367520 V 1.7665761450 10.8606567940 10.3888525900 V 1.7795674500 10.8178797890 13.8338495410 V 0.0238385030 11.9078080730 16.2201306730 O 1.7647240660 11.3500372490 8.3444443430 O -0.0019298660 11.3250311200 9.9661734720 O 0.0140161450 11.3034325460 14.2396972150 O 1.7899671310 11.4713328420 15.8186802550 O 0.0622781570 13.5257666210 16.2527955250 O 1.7649619430 9.2314791080 13.8162950000 O 1.7637396070 9.2752271390 10.4203453440 O 1.7809765530 11.3337491200 12.1257210140 O -0.0077051780 11.4241661740 6.2202821010 O 0.0666037780 13.4539675920 7.9762971620 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 3.4623112220 4.3879745350 16.3501373860 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 3.4206306160 2.2581259680 6.3225737820 O 3.4566385620 4.3899553470 7.9966340500 V 3.4876210560 7.3608063530 8.0040787240 V 5.2570110400 6.3341357060 10.4141439380 V 5.2599366180 6.3216158180 13.8609169550 V 3.4875180260 7.3305304260 16.2690286200 O 5.2591809100 6.9175959280 8.4197167520 O 3.4832853150 6.7795295900 9.9986100640 O 3.4846642120 6.7568975940 14.2777742220 O 5.2624022910 6.8941927390 15.8572384710 O 3.4926666600 8.9189818930 16.2771496440 O 5.2546972950 4.7343976330 13.8325625280 O 5.2515772050 4.7470623050 10.4440589890 O 5.2589450050 6.8233978470 12.1383129580 O 3.4853633340 6.8591966110 6.2867148930 O 3.5032524330 8.9529619060 7.9661038730 V 3.5303283130 11.8094541840 7.9368757800 V 5.3141923260 10.9124375000 10.3871266170 V 5.3430121450 10.8451711010 13.8217465190 V 3.5771441850 11.9136310270 16.1897895940 O 5.3164556360 11.4440637210 8.3611454680 O 3.5315747900 11.3361965690 9.9594691040 O 3.5599573530 11.2843618830 14.2444891760 O 5.3490810530 11.4817260170 15.8046437510 O 3.5982544420 13.5359967060 16.1766241950 O 5.3419444580 9.2596931150 13.7766523420 O 5.3041761770 9.3277527990 10.4285610610 O 5.3291685080 11.3966095210 12.1217019040 O 3.5687782310 11.4052594700 6.1898516820 O 3.4647871770 13.4210972270 7.8892275210