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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 0.0091773808259782 0.0093856180842897 0.4053320327970384 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1129331449140187 0.2280500989168885 0.4050162094965037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2218113367112131 0.1173968698654542 0.4044373112727431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0038301003785395 0.3318622236956339 0.4033906813815593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1094247966914392 0.5621813934250108 0.4022400326785512 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2311157954021208 0.4558814153367444 0.4046632272829100 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9946985149544398 0.6665064072858921 0.4030353602831818 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1197663582413384 0.8990109519874057 0.4033265474448910 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2256718919640872 0.7837465732729525 0.4055562376341210 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3448596308926641 0.0116483794959049 0.4038988324050350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4454894153445262 0.2214933229835044 0.4037217763066894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5618906817600721 0.1150878413331163 0.4033728034334599 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3289231975163334 0.3341694630160704 0.4042499190774919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4434851994146231 0.5553275915080191 0.4053934768147985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5558281845134899 0.4506930237949485 0.4039998904182575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3371081542739386 0.6662095446928620 0.4063499587308048 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4421300836958574 0.8941641007592350 0.4029412226997022 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5590415568675272 0.7890304167312089 0.4045859968066440 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6643132241392494 0.0050184765063351 0.4035491994977577 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7817674567000897 0.2214253948967070 0.4014622794814851 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8875572908138953 0.1160887613186730 0.4034688721480296 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6692229728917654 0.3345621007673164 0.4055255353522171 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7879188252779119 0.5661813501916508 0.4027803377850082 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8912674822943711 0.4479443085403036 0.4055485166031897 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6694371494277205 0.6650512124318888 0.4068625438502897 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7830931106037601 0.9000880737769870 0.4021794792447899 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8936430917370233 0.7847211939738649 0.4048165295043957 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.9924304968088173 0.8769128297086884 0.5966558397874906 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.1099698890281352 0.1063956181633951 0.5951011454296914 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.2218827644985935 0.9881361155768444 0.5966184372582319 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.9894461373019092 0.2116196692002507 0.5941978371480967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.1066469312805201 0.4438747291860186 0.5950223821827522 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.2240376857459955 0.3328310132747995 0.5948489749102586 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.0015377884048118 0.5532659364898072 0.5967023536217205 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.1051155065088618 0.7701372266729823 0.5952866797796253 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.2214903103583853 0.6565236161289620 0.5965302977452713 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.3231438281424289 0.8780755240259678 0.5961180271708039 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.4382283634733067 0.1094911881315996 0.5973003563760217 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.5473097809894243 0.9890390149986833 0.5963108597856807 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.3271421925592944 0.2100555342720408 0.5938096476724271 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.4424332788510608 0.4354818230156391 0.5966099284480112 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.5449336781570333 0.3227353449650264 0.5932102736115856 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.3265324529192416 0.5475034474654703 0.5962596005059173 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.4429763340297165 0.7727736820198944 0.5953854973736411 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.5517283216241291 0.6611302545668974 0.5956927748578267 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.6674908594545000 0.8848179592967416 0.5955423099676682 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.7712327074125750 0.1023244743746742 0.5982944068029487 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.8849345509279359 0.9934732213369505 0.5945613564108956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.6646235896307606 0.2221348706562017 0.5962248501571844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.7716192694784597 0.4443916796889764 0.5948093089646624 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.8912515692345659 0.3269821110021543 0.5955913635251935 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.6556764560824204 0.5450570715065751 0.5953500152379780 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.7696348568261362 0.7680312119891195 0.5978339942292724 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.8844897035621228 0.6623337012175351 0.5956262371211297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9973089213956211 0.2287689331769633 0.3919395683341961 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1183843774877573 0.1203870661126559 0.3913446875223129 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2246685469830715 0.0086880252565239 0.3930160327188741 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0012787357340300 0.5668967746032104 0.3911225230865505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1071731696384285 0.4433513032422900 0.3932757834632692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2302337677485290 0.3388175090984644 0.3937240756996641 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0046303332777835 0.9005900660782294 0.3909866534536101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1170482244597487 0.7770013420312880 0.3908013208473173 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2294032089906330 0.6731725384032741 0.3942325011285700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3295123487207765 0.2229851545209981 0.3945369691292643 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4401583038196625 0.1112900127092253 0.3929846875474679 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5597688552904586 0.0074005803261542 0.3908049740674843 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3324788123049174 0.5566376485039592 0.3940737394773767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4534958528071988 0.4508982821433536 0.3916697598410097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5571377632030673 0.3403471375725582 0.3912722053448966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3329273451649297 0.8906858249355484 0.3928068204827222 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4452161229062649 0.7753253721551080 0.3912730798208999 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5533596526068852 0.6709337826549445 0.3920383814169267 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6630158553903039 0.2282247947700669 0.3935712339008521 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7758649087516942 0.1156106003659979 0.3941168724618700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8954029468950105 0.0119275957303607 0.3910536534789972 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6735733087562097 0.5628501799663080 0.3907666985839928 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7836309578545388 0.4463952032746919 0.3920031322271854 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8846970592883415 0.3360036865324211 0.3918252438981109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6712025233567860 0.8896174262479691 0.3918929881146989 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7840182281777397 0.7781551921713901 0.3944235494836368 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8908264501277114 0.6755035597548736 0.3945430611834186 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.9919316307023524 0.0991393654061846 0.6080405057552501 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.1059223840157038 0.0011870900039599 0.6078298180594155 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.2143502891119202 0.8812102140829373 0.6089937299633192 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.9937707218923180 0.4329089153354596 0.6074537180407678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.1146985462069207 0.3335647748727899 0.6058091922065347 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.2204287640529298 0.2243330542969818 0.6075633558374343 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.9908879356873111 0.7679557432425026 0.6078257879877380 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.0997071482440872 0.6554329515485561 0.6062245107400787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.2193878407869176 0.5504222053201688 0.6077118488804912 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.3247153450812530 0.1011801821640065 0.6065191873024615 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.4395152618581837 0.9924845172417073 0.6054995743181574 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.5495039021088723 0.8774136470856467 0.6067104730152496 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.3287881948596949 0.4397098633253736 0.6083994399813283 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.4432235222308492 0.3275110600923574 0.6055349586047680 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.5486540364731860 0.2117916983471515 0.6078099546204246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.3256316293925978 0.7728464528767830 0.6056253803256350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.4351316327031682 0.6553493791763320 0.6074366464271533 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.5542587061968108 0.5486945915880985 0.6069006879571227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.6681763085301338 0.1072711171141811 0.6057997779420993 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.7822804142626901 0.9983542680573864 0.6053244642254697 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.8871451230582094 0.8907580422985517 0.6059180698510771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.6564954190825882 0.4338424577193982 0.6057615697437916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.7717035558798706 0.3265637701281797 0.6077774858356124 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.8927365322161616 0.2208955103817524 0.6060165383773382 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.6654423361295887 0.7708422162161305 0.6054040524237077 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.7743598336281723 0.6601895734102327 0.6058393992476748 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.8905958751106154 0.5575329867729997 0.6063392735893349 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1127351972774473 0.2271718346418938 0.4329497032862587 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.0009995435974207 0.2264759157018175 0.3689001403779983 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1100463155627946 0.1139019314418760 0.3716323408763749 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2303823758209143 0.0083814106360316 0.3725274375484078 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1176256254987480 0.5675798223886165 0.4334216401622437 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9978097330914443 0.5543714786813552 0.3689568789199994 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1119064487489949 0.4464011769980127 0.3691138554531528 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2318334720607231 0.3441709671890350 0.3717610291587963 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1128740813485570 0.8885950747686392 0.4345153296106810 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.0013744212960816 0.8927910428435075 0.3697334962361702 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1114937041800776 0.7806284650915635 0.3699308101362936 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2206512164935782 0.6720918619218579 0.3687983103689040 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4388506375212906 0.2203037177871442 0.4319237395414501 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3264015289400027 0.2269216453209489 0.3697917989536680 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4533986619608145 0.1175544045160357 0.3699442065469096 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5600376143596235 0.0024812223979075 0.3711226115450693 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4508447566206296 0.5619073772320767 0.4348971117790927 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3330490597186036 0.5606590289890084 0.3702796117833728 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4528160352651583 0.4454580452717748 0.3702623622072481 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5637145627531540 0.3472902781309052 0.3700958686562449 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4489640282356382 0.8893462495978315 0.4341080335618950 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3387501678292862 0.8975984312814566 0.3701533509633969 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4406917965319764 0.7766954493605993 0.3699910097270355 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5666113727140093 0.6786411495844654 0.3709736775350946 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7742460785421220 0.2237878770640409 0.4328999985609955 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6600145507066408 0.2281768473539765 0.3719762327285560 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7819546742044396 0.1169278134936385 0.3709275504548298 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8889106876497264 0.0080010880630909 0.3685616689515758 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7774297815596983 0.5621339988021823 0.4321498439114408 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6625367049977479 0.5664128908910306 0.3704007041636694 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7882071135392317 0.4503877241247283 0.3687199733800234 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8930752440678156 0.3456106584386466 0.3711933832264100 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7851751667650089 0.8939677017671095 0.4315209982836425 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6639624606261647 0.8877594990042543 0.3695738830730501 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7878851400902389 0.7843022634798404 0.3705853724382834 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8926895889908038 0.6750572484359869 0.3718619730998715 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.1077587551294280 0.1038446382350234 0.5653944853991529 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.9984492947578278 0.1043204400602749 0.6292706542790982 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.1110529647054965 0.9920483046552112 0.6299708481971671 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.2157051507653507 0.8806371804563601 0.6274991671978583 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.1139654531763942 0.4417700596850122 0.5660104151390628 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.9894749600076670 0.4361874100777722 0.6291126997515686 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.1044831586451099 0.3229580571677551 0.6295124657157058 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.2306277906391780 0.2250379155819970 0.6292966016544177 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.1070632246265979 0.7759743713216690 0.5678299640928917 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.9948026711085706 0.7713525305392093 0.6274720162476338 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.1014140900851232 0.6543652332331956 0.6309880079756814 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.2224670330046702 0.5515700756107406 0.6302079952260022 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.4367410423688718 0.1024430999271582 0.5675338709871720 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.3199323335811445 0.0995803973523397 0.6276966354508826 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.4404723728124426 0.9857864846032895 0.6297636309114233 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.5564837671038521 0.8903432308969698 0.6292192053457645 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.4451903556242630 0.4363223382120289 0.5663527232044782 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.3341947843083586 0.4434793246656319 0.6290034237830977 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.4424579868272746 0.3187608296489352 0.6280229237550422 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.5615623145335221 0.2211455199181148 0.6313943022459585 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.4473645000106635 0.7743334647594849 0.5648124092790424 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.3239394791508987 0.7713828473337326 0.6290535092211982 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.4459807262443788 0.6643285857351811 0.6281504403293913 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.5478938618111404 0.5472626752504787 0.6282378888021899 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.7707844548803814 0.1021903240790767 0.5659235735118163 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.6650659625377388 0.1046050099672516 0.6307153120715158 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.7701396340587799 0.9859263963211257 0.6309038550516282 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.8893521439974853 0.8910433076530198 0.6309329494020666 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.7737405639151497 0.4334764896723846 0.5661167598015495 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.6596694195562228 0.4450108436587712 0.6280533224335803 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.7738651112983302 0.3240000761901086 0.6291193875082350 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.8923990903711201 0.2257057317061543 0.6297946783386333 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.7688781429761928 0.7672855046408054 0.5666537937512053 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.6576698428066864 0.7657900480833465 0.6287784575689088 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.7797534380528672 0.6561431105057417 0.6289500207176095 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.8965716881133479 0.5580036800586101 0.6280021554670993 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0086502673344380 0.0119986720237506 0.4601236376399748 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2276532812509210 0.1227007597737170 0.4604938789473617 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0079423445504529 0.3378706219286844 0.4582950625432181 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2251656261562259 0.4494669241957187 0.4594155459513600 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0020308762373549 0.6662120948998765 0.4601320837097571 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2206695186667630 0.7778102384598513 0.4588981916518449 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3449024845820508 0.0108183476749869 0.4583545500020072 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5571803125156501 0.1111629339009838 0.4609306162732895 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3353447210093177 0.3352349502817861 0.4582596285670771 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5559895131248832 0.4503786163918417 0.4579100326263638 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3273048072926928 0.6649493078350459 0.4587357777130697 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5611574154845996 0.7885493755358152 0.4607014125845384 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6713046071490281 0.0031928402619065 0.4592357367519713 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8872020536198097 0.1162675072900324 0.4610217491132617 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6686409509526257 0.3385330430160164 0.4594537387134652 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8920215787159957 0.4546267523488592 0.4600504390203324 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6712010510558712 0.6658984341196926 0.4600299408583449 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8960754476352562 0.7885739252504593 0.4589897817785675 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.9959844974617422 0.8811081371224782 0.5394490557645925 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.2146313718854055 0.9927286811395103 0.5397170814766885 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.0049499506092069 0.2239439069392353 0.5418172110628739 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.2259529261363511 0.3334687202445581 0.5419090860247509 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.0001647171000747 0.5467272561793712 0.5385553368059157 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.2271501513531879 0.6669835758091756 0.5382306522697446 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.3345333326117578 0.8859646634966508 0.5396702718922668 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.5595283481032129 0.9989937961233338 0.5415780859443674 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.3379155021894887 0.2208704319571570 0.5392990764835447 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.5499929277860408 0.3313803680940283 0.5411369050442211 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.3370501863950653 0.5526581786657019 0.5403793662497207 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.5521665120321844 0.6591630410417327 0.5386428284720027 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.6662544652399816 0.8900604820215494 0.5389472383444415 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.8787025642962809 0.9883012753906359 0.5419729891325092 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.6674595848912869 0.2155158895356427 0.5420741767320835 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.8834866815032479 0.3285138306493094 0.5411723399916515 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.6651154313014771 0.5479438296456817 0.5406646890344093 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.8820996045849488 0.6594755696119374 0.5391295676322738 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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