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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 0.0020372596402368 0.0030721150197340 0.4066870238750445 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1053212750750869 0.2171700439389967 0.4034429864579103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2237472981218065 0.1174539984687578 0.4054875055155444 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0110555950447694 0.3415009672600175 0.4075656542117992 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1190112481449238 0.5608576878923797 0.4031674010924974 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2158467466855107 0.4388364862115071 0.4047184906804894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0081510165269805 0.6747823727908370 0.4075249518885803 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1210248105757313 0.8971179369952631 0.4036887100583495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2224855803213780 0.7811976095086890 0.4051950938511046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3300236555757645 0.0034617031388554 0.4068070206819309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4449505624516440 0.2259917301261611 0.4048269059016901 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5621174022416953 0.1137289129219688 0.4067022514686874 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3432588757767403 0.3408657704765249 0.4068312596262919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4410225809059863 0.5528542341714473 0.4033029720537168 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5581196728142692 0.4502287098018812 0.4077603061423931 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3326148929899718 0.6618904150290335 0.4061745557244720 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4502765402221326 0.8894318062624402 0.4034664545820392 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5615784355408491 0.7811362289657554 0.4045633529465092 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6673268991898803 0.0024421921406108 0.4076694400923966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7835103481835262 0.2222319538472642 0.4041006038652597 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8897886780386165 0.1131844274701558 0.4067583108016268 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6692470690134829 0.3334382689542323 0.4051113723988906 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7811063958199399 0.5535336881665401 0.4025464299353008 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8883350925661201 0.4400924584615029 0.4050903299989940 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6635171875969287 0.6651011366038382 0.4045748469138062 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7817011257209928 0.8933243192186940 0.4034899217410057 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8978227812339656 0.7823253723801454 0.4070010498523843 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.2264736185548276 0.5600020320049913 0.5933573468007523 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.3291392890035267 0.7727563573927371 0.5948574562274156 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.4400667438640377 0.6633746534598638 0.5954349033547752 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.2276083990064003 0.8923186555786435 0.5929290312639517 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.3226316037278759 0.1031995717862422 0.5968327943982841 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.4393786364723584 0.9973867267186524 0.5924494250152770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.2203022871463779 0.2235346719102531 0.5958424400403880 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.3300857039211761 0.4390203751719948 0.5936729559358226 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.4487127788089044 0.3369542125952523 0.5950298948136131 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.5491928673837212 0.5532905024665961 0.5956460999524671 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.6704836568841182 0.7753640980705478 0.5939065404508497 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.7728308517011945 0.6698897465981227 0.5921684457983978 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.5575934166098224 0.8942830247234330 0.5940362097101319 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.6637954137053614 0.1061566872298387 0.5941658229583380 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.7797184582659361 0.9938969947224071 0.5938554484347558 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.5506577286062146 0.2218860451688008 0.5934014847577567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.6655172070286938 0.4439469212530535 0.5958649432117670 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.7707786612119406 0.3287818983811230 0.5924759298626586 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.8901068072133798 0.5524960388965433 0.5953709151068340 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.9975823409665514 0.7805914903704583 0.5948058792435951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.1159783599812209 0.6670708660030757 0.5933571305202004 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.8932774497399643 0.8925069527932975 0.5956521782798324 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.9926706376845048 0.1048336396326890 0.5971726268659816 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.1141546416716477 0.9958730513314421 0.5925065568289929 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.8847754585817382 0.2139707648734424 0.5932695671223942 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.9984994039401475 0.4489364855516074 0.5966499960248286 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.1073527985254993 0.3389834235165581 0.5926228655246315 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0077548580239940 0.2291861519633561 0.3928593714625779 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1194796906793839 0.1181704275955642 0.3921126257155757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2183200523414161 0.9971627964759668 0.3922091280307782 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0016334642948482 0.5522921695774519 0.3931822503986163 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1212133245205510 0.4503590259501772 0.3947811878918367 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2279598024865723 0.3393465740079606 0.3932995332674090 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0047378655703108 0.8940500361434265 0.3946753953153757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1089319168099968 0.7800176581954407 0.3950088141620212 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2297392463951206 0.6714396407305530 0.3940309257961452 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3342528215800959 0.2184528799126839 0.3930858599199286 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4429360040046461 0.1112605678350966 0.3929945446965351 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5548114140618345 0.0057003264091298 0.3947433516835257 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3323690054477634 0.5504306160693261 0.3956767908000852 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4430344111402527 0.4475544563641454 0.3930869046533123 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5558005125419085 0.3323598544406989 0.3938382157172897 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3363893516632059 0.8849239119464013 0.3929201639713634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4519986347135745 0.7842424855908545 0.3943378159129476 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5538645450835380 0.6650725780798173 0.3936092430845047 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6685645186911697 0.2218681233388426 0.3946479885344844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7797657678079282 0.1144595312715088 0.3931608974976893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8856301489204381 0.9955968320576357 0.3934609626196698 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6676263071422461 0.5551364018487372 0.3939571548004763 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7741321712604454 0.4434541103647367 0.3942906470379540 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8980667087852008 0.3376394974729827 0.3951075267961225 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6705591268585425 0.8857141815721302 0.3918937959548960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7845195945824349 0.7840151153921420 0.3922982451517260 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8884818020551710 0.6633799640872460 0.3928285088684462 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.2184582841679395 0.7745308204835776 0.6077405628881275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.3361770108546958 0.6637654630298658 0.6061841283489575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.4505006120433377 0.5593018005280694 0.6057084428865426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.2228572802132008 0.1087138342023100 0.6044097288355836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.3338887517614803 0.9923785745644852 0.6058957671914036 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.4452397639998225 0.8826121497149305 0.6059066689561676 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.2131538566919701 0.4388267002986918 0.6051513046480678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.3269757319039149 0.3287918126681635 0.6078214757570315 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.4429568368885544 0.2174267371967399 0.6065022414735638 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.5625278242309948 0.7827807257887612 0.6082208730585015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.6692797755682173 0.6625028022915250 0.6053252388296688 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.7790197494223190 0.5492217287150165 0.6071235392942231 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.5551550809828193 0.1146028208611422 0.6078464997653528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.6625936034583964 0.0050062318752849 0.6057565009180256 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.7785989536663687 0.8850076151814790 0.6081569379073194 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.5488916928011863 0.4377408155086363 0.6066651798661744 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.6661476490282556 0.3369894868772713 0.6060938728085966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.7789083600188617 0.2150421257113784 0.6069497190175764 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.8825948395887668 0.7797739381397626 0.6061562265363039 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.0024669947058995 0.6660208208365254 0.6069449739676788 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.1100063659759860 0.5524087254900463 0.6045900296153064 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.8853111259940019 0.1053548362299898 0.6068819949198037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.9977871769117880 0.9995856972373323 0.6062893232126981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.1147827182202433 0.8923762932179383 0.6054560106393347 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.8836896165909341 0.4461588538762531 0.6076797639991072 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.9955628398139150 0.3286953478686084 0.6047295375861377 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.1131079835572386 0.2197050107958278 0.6055904236961266 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1092315496220671 0.2253073679887993 0.4352263414948355 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9977342270944440 0.2281256774273556 0.3717419405899950 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1043495330182562 0.1034695466353949 0.3700698753579401 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2236005154678639 0.9993947220206295 0.3718318822395340 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1160776793565201 0.5541731639017421 0.4353594576792756 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9998949793065290 0.5528397931036285 0.3715190248856702 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1131543235009766 0.4479854636357913 0.3726801058411702 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2279120659653750 0.3341580410796272 0.3725856780920339 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1119164189808747 0.8911184535839357 0.4348829614132327 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9918631604911886 0.8843252645536877 0.3701710638183435 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1105976141618574 0.7746949691574461 0.3705426408371744 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2278144706731998 0.6701524913550407 0.3722547126368130 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4462094983637990 0.2232349308347192 0.4328967472379607 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3293899163003167 0.2299797449065282 0.3734780436185600 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4437061974257165 0.1019768236985151 0.3720511480373383 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5685706644381617 0.0092299523428043 0.3729410255208222 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4517848928130471 0.5589936290182685 0.4345303264402750 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3326645634306252 0.5607999603948738 0.3702659684346875 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4531138664667870 0.4454888714681733 0.3709856478538519 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5563789203347710 0.3364953633805027 0.3730193559894265 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4492216501772723 0.8948762619336071 0.4352773642303369 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3372888937135375 0.8931290481225793 0.3721837798116876 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4440834839175340 0.7816099723123026 0.3723063097917174 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5610369626672871 0.6736348704394930 0.3731610230400705 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7798651402851688 0.2281475409620244 0.4328152672820746 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6627115825085774 0.2290627805804055 0.3727275201199652 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7826549989027342 0.1083783048869253 0.3722612986797312 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8974794208262589 0.0027781802950956 0.3710914957696457 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7816806042601853 0.5621731806793538 0.4351276894329622 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6608141125016411 0.5540145198484268 0.3713588653291277 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7791005880275623 0.4366420496081598 0.3713221754757886 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8867735906534757 0.3324053465806454 0.3727763654814684 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7817050754310706 0.8866472983943497 0.4358331846968121 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6632216861568886 0.8916672385366522 0.3733110647623364 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7815541521240907 0.7752788506231660 0.3701646211644731 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8993227198376493 0.6773839126732576 0.3700388504322689 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.3314636204497032 0.7711059625532414 0.5653124801721759 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.2163996543897350 0.7759724506326523 0.6301603925664471 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.3271456393942141 0.6604981857831008 0.6274589566865598 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.4503091602614438 0.5548458942461788 0.6265506099270316 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.3309316690272257 0.1148960278825001 0.5658368447640828 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.2189991886814633 0.1030025709268500 0.6301472865270138 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.3376842910511155 0.0016177544383807 0.6283270843424470 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.4437011938154675 0.8929469008121602 0.6297474488934730 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.3324751628133184 0.4465216286520801 0.5637636247358203 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.2141907449694999 0.4372031627173020 0.6281728677153342 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.3228195966177685 0.3227034816918302 0.6288655360277348 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.4499860067425858 0.2207968549987849 0.6302279133546559 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.6668773700548696 0.7720654366397616 0.5670227496356485 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.5517077350224741 0.7788243958345809 0.6282044804435590 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.6697252681989858 0.6587323494596069 0.6265548138421247 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.7818293908365521 0.5538650540277666 0.6303823019240186 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.6608359666702562 0.1052328860125435 0.5646377768113660 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.5502886286145271 0.1061743553665905 0.6282199031909396 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.6654482619073889 0.0001576880851035 0.6302597247489159 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.7758235878014251 0.8858730318656970 0.6272855106149461 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.6603633137346728 0.4410775299268875 0.5671244565990271 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.5475384403786977 0.4420907563971119 0.6287529942723876 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.6597826891731703 0.3233454446726949 0.6290559744207175 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.7793792268411366 0.2299375847788625 0.6283958470366880 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.0030802599226276 0.7739406881410257 0.5643054376190954 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.8779340802169892 0.7769481233682737 0.6267517933620833 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.9923662826799935 0.6589276517663550 0.6279912839816482 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.1122051515290287 0.5585924908382984 0.6266772150140156 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.0016228243144033 0.1122542246985116 0.5671316303981597 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.8815901139991220 0.1119730875885184 0.6286664476178155 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.9964426718889728 0.9947610553916183 0.6274734080471707 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.1137268106532159 0.8923065910333777 0.6267757825649758 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.9976890559154535 0.4435564361564588 0.5662390045354111 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.8890900411849511 0.4424409702217676 0.6281774291334185 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.0031871047885223 0.3254945907373479 0.6295953697726258 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.1075594467904187 0.2182497320847463 0.6276740652490748 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0056467842894957 0.0040451226709823 0.4597950387841910 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2265126938414818 0.1141077603430135 0.4599376391474958 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9974538727585669 0.3386485876604557 0.4603897240375059 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2213857518884358 0.4495583247072982 0.4627361442721859 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0088477079620903 0.6705336157327886 0.4612646259587945 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2181961546130439 0.7797702409040279 0.4603165813301550 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3356077056153590 0.0003700865285709 0.4620065649310016 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5628978569163641 0.1192218076705452 0.4614503816596634 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3417702026668764 0.3379849862344885 0.4593337556567020 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5632359597158464 0.4514605112992960 0.4626321653718261 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3395973901935688 0.6662916325897951 0.4609351438100057 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5537139908705258 0.7769362263967152 0.4623580238058727 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6621512102164341 0.9986039881086907 0.4599753587493441 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8955356337621380 0.1158002608311119 0.4600523459765997 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6714110086349678 0.3413353515973891 0.4599427652419510 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8880959260459996 0.4480106083772007 0.4612300414662938 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6734345481699503 0.6702155462796541 0.4624894334701902 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8970993928901331 0.7857258343993324 0.4590406535858066 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.2162803376468797 0.5509233426260811 0.5382737012222196 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.4423925090042111 0.6679430018490350 0.5405046844154594 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.2236253655138547 0.8879604023599345 0.5390523520678393 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.4356477303701544 0.9960689231764374 0.5399745394951639 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.2218906971577605 0.2254624518625888 0.5384709245567260 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.4401106772492985 0.3268398614788860 0.5394461056627953 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.5584261951523833 0.5512435358666096 0.5393241436119546 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.7748774208450211 0.6606596780596967 0.5400518498856071 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.5485488895852514 0.8887013398185756 0.5397055822244279 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.7791153857671969 0.9932788446261033 0.5374741204630358 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.5587106604335830 0.2206640353451637 0.5408829418735043 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.7796632087092485 0.3298737333426369 0.5390252703828100 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.8817873966442754 0.5499749398598415 0.5377878172328009 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.1126462977509972 0.6617972204210297 0.5381076995070190 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.8916734177615248 0.8900676687023406 0.5395799026596449 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.1085298075423159 0.0055737656936761 0.5390029320175398 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.8803280512080138 0.2156721080849263 0.5387314553639717 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.1080323876805693 0.3292443015735053 0.5410104683492637 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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