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	#
	# File name and path
	#
	System.CurrrentDirectory ./
	System.Name openmx
	level.of.stdout 1
	level.of.fileout 0
	DATA.PATH /home/jinliangl/home2/songby/bin/openmx3.9/openmx3.9/DFT_DATA19

	#
	# Definition of Atomic Species
	#
	Species.Number 4
	<Definition.of.Atomic.Species
	Si Si7.0-s2p2d1 Si_PBE19
	C C6.0-s2p2d1 C_PBE19
	H H6.0-s2p1 H_PBE19
	Bi Bi8.0-s3p2d2 Bi_PBE19
	Definition.of.Atomic.Species>

	#
	# Structure
	#
	Atoms.Number 216
	Atoms.SpeciesAndCoordinates.Unit FRAC
	<Atoms.SpeciesAndCoordinates
	1 Si 0.9989724907339644 0.0079976592943045 0.4072474379392961 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1109983878565704 0.2310651575144873 0.4028784671455141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2191990853584002 0.1195823240910449 0.4043959459993959 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9952559613514222 0.3349334846891404 0.4064333467121181 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1116739629403389 0.5607165241615002 0.4029158668122264 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2178879091254370 0.4464140543201600 0.4054578752425085 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9923551884359746 0.6659574796435720 0.4039177539072236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1144320115556702 0.8946052553933169 0.4031215990380824 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2222466585372657 0.7792683093923735 0.4072131272886358 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3294261687264533 0.0035616927985830 0.4073187416924757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4390376459789049 0.2260937518616962 0.4022594388971330 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5540107495399070 0.1093189445170767 0.4075488699131561 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3267136473942365 0.3288111580511854 0.4068702217675413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4445134179504054 0.5519565230372849 0.4033626755900456 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5625968508896874 0.4502039687345710 0.4040324552332378 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3354705397440647 0.6642249155660688 0.4050372175077956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4467951350158755 0.8908426366802933 0.4042747765091170 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5615813504341168 0.7820403865844585 0.4041463294599260 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6733315188039267 0.0088454827350400 0.4048443298655593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7746573226947571 0.2262550371958086 0.4027730506137526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8838396181185630 0.1108844569061568 0.4074375020574250 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6699458496946482 0.3334746379756575 0.4039164514192723 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7803520123000207 0.5628667774544061 0.4053865842216847 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8921822339068562 0.4437454474730337 0.4040035809811791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6669752058133355 0.6720886921059385 0.4063850502810037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7768002735897634 0.8956952668174543 0.4029333826881746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8855718617410742 0.7774778703379124 0.4056874010933770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.0033724965179969 0.8918381662250222 0.5947258212478344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.1092446755773721 0.1118355082077160 0.5950247795847868 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.2256941283565066 0.9978440192044490 0.5944444585528131 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.9969770913795587 0.2209180653042191 0.5947317340473038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.1079264534589891 0.4376089355686472 0.5968650184914190 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.2203311373709145 0.3339716929722256 0.5939051649745380 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.9991050522221384 0.5604240915454753 0.5925033489762026 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.1104890765140754 0.7817802673397853 0.5948263176032982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.2247815383299915 0.6634689386092539 0.5960566865910831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.3280242541984443 0.8812022403746028 0.5959841238846955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.4454299181513692 0.1026291228193638 0.5953577535538154 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.5588370348340598 0.0020609264671427 0.5935844201159560 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.3256793473552449 0.2151304465168853 0.5952809736515426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.4483631876462044 0.4488353116065483 0.5962032006182881 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.5549934475807116 0.3384651725788043 0.5945701141287227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.3313159630861390 0.5597108841427448 0.5960391646513282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.4520583612776988 0.7804374085412581 0.5950423325906229 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.5607546796914252 0.6631174336191420 0.5943132951179555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.6681546912626204 0.8936710296576202 0.5929866239365071 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.7747698922002754 0.1106583847651267 0.5964803326890985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.8955749384764592 0.9983270448206352 0.5951273211733854 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.6705743683414501 0.2242087725156613 0.5928424223094713 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.7762736839251835 0.4437591309322250 0.5946443617832891 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.8907608932218064 0.3366657272018715 0.5962337279453757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.6717138075820018 0.5561503849228703 0.5934833844052934 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.7786654430006397 0.7779760791049913 0.5945757846703387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.8870896432545861 0.6635540987312522 0.5927710765363865 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9949493898810092 0.2267782643358498 0.3945022029647688 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1159631678304453 0.1181893840207190 0.3935509831848958 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2235954997090705 0.9979053353964358 0.3931643750836692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0026771864051571 0.5534778704187701 0.3935491327528391 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1174461590730530 0.4491687591042531 0.3944510186862665 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2159143069051426 0.3344490576501950 0.3918275887060700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9917467157522124 0.8840102183647567 0.3932386785790317 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1126650047736802 0.7724492682323907 0.3915579691147960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2216339316837778 0.6696730862552399 0.3952577717973626 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3351941315862474 0.2297968109770169 0.3942448798915589 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4408188385562418 0.1076758824340029 0.3917582103327190 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5576243535462041 0.9980926796173889 0.3936554922255329 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3402364052725654 0.5631703489350063 0.3932549837880981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4410045173434772 0.4493742813917490 0.3944194833592132 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5493607763417325 0.3310804563888999 0.3914843382275858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3333365481926322 0.8843280796388084 0.3945040110717919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4401503225840424 0.7736297990033135 0.3918227267021141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5628701836636293 0.6738812727831467 0.3932836229533695 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6719564721631791 0.2301507842279701 0.3930501716976037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7794489668368599 0.1109136375027531 0.3931721386308771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8799084889461569 0.9957592215627162 0.3945920548614255 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6674620681537451 0.5561475724271364 0.3939754132405646 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7698505256752178 0.4399948833285555 0.3940697409479141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8955111367209213 0.3410005294307267 0.3916926180886969 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6693320789874361 0.8913053973527061 0.3936804912451312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7834062067046791 0.7850827894251878 0.3939724948459692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8844465178836617 0.6646947118151326 0.3926198460105055 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.0041065495361997 0.1062048248826955 0.6062453039464994 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.1146618977839427 0.9952074357115543 0.6077829631357168 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.2221165108884855 0.8881457539700686 0.6053718476398394 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.0020775923932255 0.4401221401642508 0.6049795738144770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.1062021073948410 0.3271451942143173 0.6082682940941292 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.2245395756221874 0.2166159253671902 0.6058297704693113 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.9990032617330745 0.7789972717420866 0.6079052722212704 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.1152115551664173 0.6707961827668441 0.6066332466249171 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.2238254252210601 0.5555377837748108 0.6074757383770322 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.3367327390527223 0.1144009830685352 0.6049664437468310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.4402089007124807 0.0002245571659146 0.6062437856256967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.5505775318486098 0.8828546713660946 0.6048668305213052 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.3331809595286251 0.4429920621377039 0.6060183941745824 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.4403628146595170 0.3307461821995419 0.6081971846065027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.5502554224049715 0.2191819627936444 0.6084968397291332 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.3385545470569895 0.7758941073751859 0.6070552630735800 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.4477533180318373 0.6600837517293773 0.6084683075838949 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.5596944422583469 0.5599990128964714 0.6075695628599191 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.6662166420429315 0.1163471282990840 0.6053991151597902 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.7786780257214181 0.9930978429992041 0.6062206945149358 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.8906693554553560 0.8921959552476826 0.6085831062587056 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.6614385823946243 0.4363655215730076 0.6080878031310573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.7844669070173922 0.3322242278360215 0.6071945949553217 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.8892395761294736 0.2237290520604500 0.6067046453529995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.6692327899762306 0.7692386446355893 0.6071030647686771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.7814706229920546 0.6603372581342316 0.6060021871048872 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.8908781887746039 0.5612163447670394 0.6065375260264105 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1164177088668101 0.2242566858280749 0.4355327279930916 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.0012631270451633 0.2276135405221448 0.3696832597085107 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1085774326110850 0.1154919370331367 0.3721730550330215 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2278461559124370 0.0005194080827910 0.3707570735108753 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1112161914654860 0.5633833234325841 0.4330068786257277 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9988725010706707 0.5635764803212314 0.3731249151248072 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1143654041308428 0.4459762106984677 0.3698464189879987 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2263866669518289 0.3335795530639205 0.3728217801539854 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1072523710016820 0.8895395745018008 0.4357855450799724 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9910874826613780 0.8860456878636269 0.3731370820701692 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1087046913992990 0.7732200267350129 0.3713110915054583 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2313352081986871 0.6738902262081489 0.3730895878215494 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4443562303957806 0.2270353165882631 0.4332217529177463 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3298025522723212 0.2283813340539196 0.3729344776227480 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4386118038154064 0.1084239089780099 0.3720020002967022 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5593828057920115 0.0041068688139822 0.3730730017069387 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4424462561528771 0.5598980626410006 0.4333857511759761 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3351946624024714 0.5589675850067046 0.3704031564252641 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4453177981351666 0.4357626975320684 0.3724659762561063 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5574818740597453 0.3362068665304303 0.3713829565024042 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4431878870895786 0.8838775752872189 0.4322459830826446 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3297985105769600 0.8976357182309767 0.3703593744704119 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4458327605616356 0.7690303293883226 0.3703177275248762 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5577607236026737 0.6686706502190327 0.3726538851709451 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7824777559784675 0.2283449462909167 0.4348106564015168 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6587589756967803 0.2171279440995303 0.3699240699092421 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7730071411937735 0.1101008953213033 0.3710059520506245 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8928645743678518 0.0103121852382922 0.3726470504977288 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7735666303578480 0.5570936079166183 0.4349387364571184 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6578915521414247 0.5596859859917098 0.3724957653040180 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7774610162311715 0.4386940549715158 0.3716142280978147 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8914646414214840 0.3333694204414558 0.3715279667810206 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7777804408158203 0.8945481199527290 0.4322414579552840 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6555388735947540 0.8868910820686630 0.3712229712068755 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7730526168826437 0.7715351505480864 0.3715615486354905 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8898414074801987 0.6719634105519087 0.3699183936037770 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.1120332277998896 0.1052979552552133 0.5663220567113578 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.9923878212563672 0.1027019697537196 0.6294641039114819 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.1073624297053685 0.9972295612116514 0.6304215940818461 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.2264842864876682 0.8922664652930077 0.6304962632694215 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.1163611770727097 0.4414421142514484 0.5642984723072967 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.9971447198171304 0.4393013121222013 0.6300632670815807 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.1175749132867061 0.3327771669101696 0.6282999440904994 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.2257234151269338 0.2290475018566617 0.6289604535839867 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.1116579791381483 0.7800157974987808 0.5645042359134801 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.0009703575237326 0.7716033050771204 0.6273978614857855 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.1143192927690369 0.6667908356518412 0.6270908298261362 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.2251198470902081 0.5619982294890884 0.6296851746396381 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.4445002658896852 0.1109029020681682 0.5671038712394855 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.3294315179378906 0.1080262425905999 0.6275150210191804 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.4389937396033239 0.9934065989826134 0.6269627680761700 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.5527913651965374 0.8866691668035689 0.6268183037554785 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.4450736303875329 0.4430395180587406 0.5651862990174549 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.3382544067425625 0.4493130201107932 0.6283817259528799 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.4405121155034463 0.3228495360802855 0.6287503169346570 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.5575475380670840 0.2199596815358043 0.6269159073612688 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.4408305132024616 0.7719936042824590 0.5664422523959097 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.3224037810778225 0.7699046597764845 0.6302434014360629 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.4443769344745273 0.6584786890304863 0.6276474675022077 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.5544228498767612 0.5588025793044729 0.6277881479656636 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.7774154529992946 0.1104595976344599 0.5668056415544711 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.6664251696389621 0.1137532005809630 0.6270019007219397 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.7755823715061575 0.9985925612845979 0.6290529855538517 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.8989896608827977 0.8913429744614952 0.6298361621330756 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.7831377021203347 0.4411221548737477 0.5648132201343721 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.6644572853188381 0.4478085942702935 0.6298111520658461 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.7818807807297770 0.3239200186889623 0.6271813232284467 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.8991617356120164 0.2249469662929133 0.6307090781308606 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.7815955921120390 0.7759274109401442 0.5640191049754182 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.6600715874117725 0.7709859793279673 0.6302382317289514 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.7870088273088066 0.6675257135821732 0.6272863523520938 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.8978914967448047 0.5624034674913887 0.6298355624861268 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0011950064130340 0.0056460478015820 0.4598029883446465 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2252757001841875 0.1187785945845329 0.4610725471872319 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0005847404427670 0.3288485715828779 0.4602833762756391 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2245645357971623 0.4514717878355261 0.4623457391306156 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0005568433767942 0.6633754738364077 0.4602042752286176 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2274377751725701 0.7830881154216300 0.4597125249851131 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3303149461179870 0.0022876219379397 0.4594681297146612 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5491725296880274 0.1096192321204483 0.4604067248955525 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3284034182036909 0.3360568380722814 0.4601702920145559 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5580163756705130 0.4411842113896672 0.4609574605188173 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3317511360814993 0.6700809122760135 0.4622101191563348 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5528579299838549 0.7782169196567099 0.4588428728883940 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6619531123942943 0.9978224954626558 0.4605472707677001 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8917914541714951 0.1142475094717172 0.4598431157470034 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6598960014367076 0.3323305206631137 0.4624955905009686 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8946197216759567 0.4507382869988121 0.4618913733139673 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6690504342528627 0.6705953486821963 0.4598305701985004 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8851517247641061 0.7821727041579318 0.4622834105512868 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.0080423435818421 0.8935840605608245 0.5413365713826861 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.2270839781580570 0.0031369436511403 0.5395034993413244 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.0050639113026644 0.2169830615093356 0.5381632326891920 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.2246543020040035 0.3332183531115392 0.5392904255317973 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.0033948084404686 0.5536458701397017 0.5407562876924907 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.2182936183640465 0.6600358575774475 0.5402397861160891 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.3403284051410307 0.8917385870414858 0.5391904078474766 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.5509351101356885 0.9933827723568911 0.5390533231813852 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.3350058420197232 0.2148200669670570 0.5394154396584383 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.5615407024423054 0.3355903318742634 0.5414302863551852 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.3315195325400072 0.5584764573998366 0.5389052827717438 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.5582242295010791 0.6617902943411780 0.5379097045269116 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.6714408240181944 0.8839719375350599 0.5387910444437748 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.8907256583751266 0.9915980395917595 0.5409608284641330 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.6750189929263544 0.2239370405722507 0.5399663694972409 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.8894302264677548 0.3313775659742230 0.5404840592306200 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.6639016020527373 0.5480174085604518 0.5395394502837086 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.8966681831393823 0.6684743965591891 0.5414131707222137 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	Atoms.SpeciesAndCoordinates>

	Atoms.UnitVectors.Unit Ang
	<Atoms.UnitVectors
	16.1864999999999988 0.0000000000000000 0.0000000000000000
	-8.0932499999999994 14.0179200000000002 0.0000000000000000
	0.0000000000000000 0.0000000000000000 50.0000000000000000
	Atoms.UnitVectors>

	#
	# SCF
	#
	scf.XcType GGA-PBE
	scf.ElectronicTemperature 300.0
	scf.energycutoff 300
	scf.maxIter 2000
	scf.EigenvalueSolver Band
	scf.Kgrid 3 3 1
	scf.Generation.Kpoint MP
	scf.criterion 4.0e-8
	scf.partialCoreCorrection On

	#
	# SOC requires non-collinear spinors in OpenMX.
	#
	scf.SpinPolarization NC
	scf.SpinOrbit.Coupling On

	#
	# Mixing
	#
	scf.Mixing.Type RMM-DIISK
	scf.Init.Mixing.Weight 0.30
	scf.Min.Mixing.Weight 0.001
	scf.Max.Mixing.Weight 0.40
	scf.Mixing.History 30
	scf.Mixing.StartPulay 6
	scf.Mixing.EveryPulay 1

	#
	# Fixed-structure SCF for DeepH dataset generation.
	#
	MD.Type Nomd
	HS.fileout On
	Band.dispersion Off

	## END ##

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