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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 0.9902820095005572 0.9963459206069010 0.4081871754049012 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1181866032949859 0.2297487901634429 0.4066432749975120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2274996563274529 0.1169350118453478 0.4095531973658516 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9974626243946911 0.3353213333124019 0.4100365037735848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1174834582826469 0.5633027303258064 0.4065643422127244 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2161489950360086 0.4395031706416584 0.4068301930288648 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9940387055976371 0.6656031307413304 0.4067649356710266 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1070715421927434 0.8843055734084032 0.4056182267452236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2208277611861598 0.7863202890032932 0.4070592873444551 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3347144144703189 0.0085533804514293 0.4089629084621674 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4453385845982098 0.2182829748247384 0.4074668232801220 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5586418224799751 0.1192272657759151 0.4084466974347627 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3316293730777071 0.3402172883274530 0.4099039867172775 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4364319447507186 0.5558162352792348 0.4060579632684246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5550834338541816 0.4481636373653016 0.4090960645442949 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3357969035131833 0.6713118861533421 0.4068377470609144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4404499726305233 0.8947563319287507 0.4068930647582791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5499417435273334 0.7785127310806814 0.4096825228502884 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6587338937612369 0.9985108614085887 0.4100786523245212 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7805372943011639 0.2248066682040139 0.4053904654661898 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8881889535736280 0.1163573583519107 0.4083334382896733 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6655170128319552 0.3409537767926477 0.4064665882441670 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7765495525482298 0.5621309188997471 0.4063043969464576 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8844900668942325 0.4526940674391376 0.4083966207744869 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6617819520549194 0.6683641436007836 0.4093956086923170 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7715763290263785 0.8944067894820077 0.4057828293966052 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8933357384191883 0.7835133486787330 0.4082919862157609 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.4534667242524133 0.0035663345557891 0.5915982719458551 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.5548115036424511 0.2143698190060089 0.5946470735146226 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.6640921389924763 0.1084390905057695 0.5904656212134775 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.4535894779533718 0.3375503320210844 0.5936357208459231 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.5650401975404677 0.5573824852729934 0.5946089158071601 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.6652664375513389 0.4403760053423316 0.5901502141995117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.4430025652541116 0.6688598294861928 0.5928586440321532 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.5554533612425958 0.8851337000074971 0.5915392435673495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.6635604439442016 0.7742063600009157 0.5922095643348562 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.7814564140743543 0.9971436191638435 0.5902299312804926 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.8912886944514578 0.2139073928813608 0.5929993216399910 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.0002259285159793 0.1034824159799101 0.5904203378271071 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.7855012467096895 0.3341639638147882 0.5930907591951960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.8903387277035674 0.5521994096995375 0.5934627893371155 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.0008887909969675 0.4357767061804395 0.5912189341333740 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.7739311302676591 0.6630614660999288 0.5925697543052083 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.8820540434542219 0.8806638850919081 0.5916300722701595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.0060462655967617 0.7719057971430471 0.5937696169985323 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.1199767262335615 0.9998051722244783 0.5914026608990269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.2302644820191836 0.2219008510086030 0.5917056109238835 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.3314499825440642 0.1078390877337996 0.5903183770537125 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.1095918344095010 0.3339863491152921 0.5934418396151027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.2182010163624480 0.5479981380625781 0.5953225754598798 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.3345799704308888 0.4439543184380665 0.5930300746841776 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.1116289604267587 0.6715049377115009 0.5907793048752956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.2246630370900971 0.8814448903233976 0.5942624249338424 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.3370053937164195 0.7777359448131668 0.5927208779724399 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9950954245683233 0.2298500246003711 0.3959280368355449 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1161624019615315 0.1192166032417519 0.3961739567534318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2209675717364170 0.0090134328021538 0.3954847151010391 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9975564086602287 0.5590741711371687 0.3977907975204168 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1117688168108265 0.4425976649230884 0.3960849795703389 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2127123485516753 0.3289585619702875 0.3978611142733252 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9994365494464756 0.8957065327683694 0.3950940234081899 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1077635654164873 0.7845879399701274 0.3953228842666791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2244133154247477 0.6686152659215714 0.3951948650524622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3342040324788250 0.2301881274676123 0.3977780606381423 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4371468883883128 0.1121140694951117 0.3972249971819017 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5566845457400637 0.9951663113595757 0.3953206003772033 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3294759055392201 0.5558852086209384 0.3946607419922907 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4371462272475730 0.4456638926936506 0.3940435680604966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5571297083836499 0.3408513641100765 0.3978734950449889 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3374401886185481 0.8973871776773125 0.3941558480557985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4388382935143446 0.7827179956185172 0.3962134991445662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5582482055972418 0.6676082217893642 0.3974809245038793 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6629213654299675 0.2280970853934652 0.3956252544831768 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7780734368198313 0.1111728159340894 0.3960551590070406 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8855041438493573 0.9974674506145313 0.3941462590536811 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6639958869697757 0.5578207404268700 0.3966790089885157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7765979002693113 0.4444819453943793 0.3962162476820710 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8831304402201247 0.3381392351770624 0.3955540295487920 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6705854270535047 0.8964785006346213 0.3975470438553140 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7765673834759375 0.7805691425965192 0.3940182222878504 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8905622717887354 0.6714512012322028 0.3945756840317133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.4472801651807581 0.2228535462659167 0.6031263920008451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.5522875629129906 0.1041644531456004 0.6046773908511270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.6697562702060855 0.9995908763146357 0.6056401936530952 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.4436903184069666 0.5592096311115184 0.6048411877778973 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.5518889014855543 0.4356126284961639 0.6037033148659924 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.6709913607780085 0.3328425381019651 0.6022715888593679 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.4450540681390107 0.8919466065850568 0.6050586405233090 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.5547978915973500 0.7776249555052263 0.6056449243831959 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.6690501901673127 0.6722025074421316 0.6043125907421417 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.7878586609911700 0.2273188400461910 0.6039095060608259 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.8922548026668957 0.1035966940408004 0.6044620477535482 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.9947482075311553 0.9931136793228090 0.6022408276253610 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.7789756046069519 0.5534016657082893 0.6041469902557551 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.8888048428491629 0.4363309845868897 0.6050760319619787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.0063520862436148 0.3309167156292310 0.6033914888715511 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.7827951526803804 0.8830623845740853 0.6058911716848034 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.8976884040942601 0.7778275545347306 0.6034805595943551 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.0085187614388522 0.6680160355205566 0.6033137006317201 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.1139393263655268 0.2177830235932616 0.6052860924946277 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.2207517007922091 0.1082801014527155 0.6035884536991237 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.3342959364469477 0.9967723254612606 0.6044331029966655 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.1048004698200213 0.5490370078148127 0.6046754182719122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.2192166503973511 0.4427304909985754 0.6038715413985885 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.3298488871714267 0.3315017456203513 0.6052268408507683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.1057177165460262 0.8842927433603343 0.6035350990957279 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.2319182765786334 0.7816563941379240 0.6059337396778431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.3309288133295449 0.6620291190950152 0.6027155354787314 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1090096392054257 0.2223821035183053 0.4370267713957138 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9892827403741474 0.2231797707033655 0.3751075174176918 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1111935136110352 0.1139621529611316 0.3733711978807542 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2167322470149315 0.9982017010390930 0.3739383464449779 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1171499722726539 0.5630576678167737 0.4371374541989987 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.0014906876020919 0.5637703698516799 0.3746327593690832 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1136161071033154 0.4452945526478484 0.3750754381195640 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2244738263521262 0.3328780496616003 0.3737716878326078 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1044620873234384 0.8936100050684027 0.4358388612878887 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9904784250233165 0.8876860376953696 0.3732479072640473 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1040623993595142 0.7701480474229833 0.3743907961701637 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2231773463885463 0.6774268300671428 0.3726112509478405 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4452511225101977 0.2221022757076704 0.4372673290346173 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3265743955959137 0.2301116715036134 0.3720765070871376 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4409311683209549 0.1036306049975114 0.3722559461739378 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5492808180887037 0.0003645355621163 0.3752281339577065 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4463991442317092 0.5571931880776715 0.4363523082531380 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3247868306705360 0.5622574869809329 0.3749133227551428 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4446074892621694 0.4362053277218604 0.3734761406897865 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5500411184055124 0.3335824804188755 0.3754510685858532 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4426449950677075 0.8918557754998436 0.4367155100168050 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3283099262942682 0.8894846479558646 0.3751126500626698 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4396140528448819 0.7781116530873345 0.3742419421224477 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5541474206512541 0.6730026643139060 0.3745662355895804 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7778669955911370 0.2257086295957910 0.4354985727463040 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6667309056502860 0.2286023391523547 0.3728877465483750 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7711394567881206 0.1088711867155150 0.3742406513473298 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8884677134474750 0.0093723188487984 0.3753082969114300 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7696416680389881 0.5503146670203598 0.4347606742028738 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6641771073854270 0.5566560710320518 0.3751784783482816 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7768424888317852 0.4424738546460347 0.3756174436865669 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8993497868946003 0.3450668820296369 0.3717462986090540 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7712012645445916 0.8868504026107275 0.4375604560131993 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6535714222796388 0.8873104271600443 0.3747323405781618 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7782039918129201 0.7819060282529615 0.3720783479604869 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8930425202592205 0.6763058386993834 0.3717631012401288 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.5612082801012184 0.2272657882674735 0.5641143239624915 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.4443193507179074 0.2237463865816975 0.6260706178785256 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.5612091128232348 0.1059086936292835 0.6245454529373713 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.6747690251985760 0.0045796674000613 0.6246521590417159 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.5568664764003119 0.5534556544942008 0.5635113924990233 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.4434592617168327 0.5499632690774520 0.6278903953212565 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.5553188803576152 0.4423349975391790 0.6261975492321383 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.6726297745444596 0.3337231217538706 0.6267823259109206 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.5494290032734975 0.8824525332919767 0.5621899916892940 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.4446835392378233 0.8819940961516863 0.6266638482777630 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.5610469529773475 0.7781652862015007 0.6272954925012262 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.6761862361469713 0.6675857483711507 0.6272017368404847 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.8848536576910780 0.2186027445955623 0.5626114023221600 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.7678207288250407 0.2158046596704627 0.6280589299509245 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.8930508996908288 0.1051291852365555 0.6245694669701077 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.9975739507939205 0.9953674710304481 0.6249618105172631 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.8904823055741578 0.5507774967988670 0.5614543052313975 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.7777498844506209 0.5600232832221240 0.6259711751622091 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.8833983645133235 0.4354705355675366 0.6260534306519692 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.9988047737547734 0.3312713693024186 0.6266379116060129 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.8890923435713605 0.8941244781977826 0.5619260824050348 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.7706405878861129 0.8846109599442793 0.6275416082491605 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.8915235377357216 0.7738030295316987 0.6258353045740460 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.0117454362948531 0.6754709122663136 0.6246969580876702 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.2257554272341110 0.2223697235756724 0.5624908259911952 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.1070778357957474 0.2188195686037011 0.6264253503019358 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.2166976879213273 0.1013537196619795 0.6268156117126081 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.3359923944173762 0.0028318387636220 0.6261168384949115 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.2311534411791922 0.5591723677256132 0.5625369971040454 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.1066765109444751 0.5489580464129001 0.6273778166319776 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.2204602183314121 0.4420064687999959 0.6247624803338440 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.3411661335228611 0.3400750348685289 0.6256216962082680 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.2300588292789972 0.8918870098443830 0.5644640201207092 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.1120612744030727 0.8910417930648303 0.6260747388400141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.2235613444638380 0.7721647511879502 0.6269742162903033 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.3406931440674459 0.6720579070808768 0.6270390641939192 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9898004511442319 0.9949460733983582 0.4638356964093926 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2203275681054217 0.1166456897404958 0.4612017043379231 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9989560223880151 0.3285748735961334 0.4635200539126066 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2227136826124900 0.4484431112674032 0.4627737193055769 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9969331711531274 0.6677347865841841 0.4617881627736605 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2229856460548181 0.7739492631144592 0.4642914016652401 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3293518132422208 0.0070227897842151 0.4643830010059410 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5594643217416120 0.1148249329145968 0.4636879095540828 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3300546266838552 0.3322867724362715 0.4628673061531092 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5533025149495573 0.4399758645491035 0.4649506999306515 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3253030648245328 0.6654831963297402 0.4649623870309949 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5490650907913954 0.7818899607753617 0.4634906046304505 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6623874773147086 0.0050621602938044 0.4630480722082463 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8885313749947777 0.1082303882090293 0.4629919182463326 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6631932028039286 0.3316947731374959 0.4610110836758561 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8933618059244675 0.4472390571768625 0.4632203320552687 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6626429754619139 0.6702018948569771 0.4628945468774867 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8798830817809932 0.7734484885334535 0.4619484879168327 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.4472804620878080 0.9931171999534187 0.5371419970808321 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.6645555502129438 0.1050677429592257 0.5356887711992621 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.4468629304797069 0.3368781202776913 0.5350538555132874 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.6677253822125010 0.4395243395193947 0.5387866012529535 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.4522475003240601 0.6697917138356779 0.5351262214161016 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.6611387368150510 0.7694186484273817 0.5358203312392203 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.7848733603826127 0.9986924181539077 0.5388522719852414 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.9990067193940189 0.1052721267845439 0.5385468961826152 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.7796795632118415 0.3247897895505224 0.5349826148449490 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.9997570799862622 0.4377542947509060 0.5386898590442378 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.7764990212524496 0.6646036415958688 0.5358340874007219 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.0007227597670784 0.7821672040669924 0.5355431952575654 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.1203392359729388 0.0044069428412100 0.5351272456880644 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.3370251452758281 0.1156396596324589 0.5367069475269666 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.1066874506154340 0.3307255009437601 0.5389621016557546 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.3347146394983954 0.4384736942414380 0.5364681661335944 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.1136160971983661 0.6605752991211193 0.5354833574437005 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.3353556062233577 0.7721058255327067 0.5368527963621473 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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