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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 0.0011206724370533 0.0047301251613142 0.4044333343752127 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1033979252008699 0.2197098542270931 0.4047190969315497 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2125226085351149 0.1049014502539016 0.4040001743830177 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9984484170627776 0.3281239528275556 0.4052935093214193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1086414237526852 0.5606801760523131 0.4024195631541981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2219001202353650 0.4466176532630449 0.4043405410408909 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9979460777395357 0.6595080213568489 0.4057297451614347 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1061825163563506 0.8867049068169408 0.4045821811652877 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2114327101015485 0.7722559914898189 0.4067280785022523 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3246795397865025 0.9963033028539382 0.4072933701353454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4386858389305748 0.2205912510691132 0.4021413486252743 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5599365307766855 0.1147412377452960 0.4039870464776181 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3304317655591769 0.3255787665131559 0.4058446136490774 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4361923654221896 0.5569863116942033 0.4058563058883387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5454836005404542 0.4411648158982703 0.4070702104525550 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3356833115049930 0.6710520610059332 0.4066448418537771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4430885709138086 0.8854654895006528 0.4032986180422733 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5488942611192188 0.7816363109531493 0.4053630368623533 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6670675312412775 0.0030240838490930 0.4051013928422842 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7698457699899800 0.2169974552821823 0.4026658310599311 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8921062423197350 0.1129210636435884 0.4073075255653161 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6623041661101258 0.3274272562557455 0.4050922426833424 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7773380971797006 0.5606754020562175 0.4029983745688232 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8889007698964113 0.4498789986061080 0.4059056237385869 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6594369083000517 0.6619833852913614 0.4044820450415510 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7741638537599174 0.8932948750696834 0.4042099940597816 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8904349510779892 0.7758100442497209 0.4038915395380890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.6680246445510808 0.8878456202303928 0.5933955109384682 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.7865732679501269 0.1106576406320371 0.5946711618366919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.8887956374832310 0.9980998542026404 0.5946346270109901 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.6710540540095564 0.2259610371790684 0.5943588138798021 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.7810536367608599 0.4501161411991740 0.5954081734110889 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.8879046872175195 0.3368080184623755 0.5939002695778186 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.6668776258663458 0.5554907705749983 0.5956352076678432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.7839427751332543 0.7727955483733933 0.5979330531727591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.8979682561578971 0.6693041636219779 0.5934266569006392 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.0028376496567978 0.8945520845871002 0.5961413080175345 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.1135187850706243 0.1152224626171648 0.5962195042625926 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.2197974074193440 0.0005380263880285 0.5930975254314914 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.0030306456108056 0.2297436328460526 0.5944311577170787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.1216860196250378 0.4493853600868435 0.5947377541528772 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.2290342789303075 0.3409105303823332 0.5937891916750667 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.0106613688284013 0.5630664422010683 0.5924269050734955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.1144371083745386 0.7853757223220788 0.5969149652129592 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.2301845876275363 0.6646426292142837 0.5927805831406934 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.3422790189703918 0.8948921473784820 0.5932530050204593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.4446490338606403 0.1135112821888980 0.5979164436251947 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.5610663330843739 0.0015502363956936 0.5956737548782555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.3330759437364426 0.2221770045784564 0.5940487938612544 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.4496967245566317 0.4420156284022389 0.5961978944674451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.5517424107334843 0.3276733866195486 0.5928280832286910 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.3387026243931929 0.5515995015547371 0.5947497829250118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.4518793206393035 0.7846291623882072 0.5969743383026995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.5540406205792702 0.6616801191050394 0.5948357091884418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9954840648803890 0.2144899846025348 0.3913282356314544 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1070332850143644 0.1063411043904998 0.3936755773528549 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2206191598421782 0.0056956197612018 0.3936582441829503 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9997456874184655 0.5531354509936450 0.3919637728838393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1038443332059946 0.4421628119105377 0.3918226823610212 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2187464877506766 0.3400574904808644 0.3929273189013716 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9936766594517357 0.8867602096254890 0.3922761176123690 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.0988691053275218 0.7708439313112548 0.3947989010632206 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2226950090402459 0.6704997598899640 0.3947896562474049 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3314298574159036 0.2216805858009835 0.3941559830014023 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4344370813480245 0.1037984835533795 0.3925496551483322 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5517046960707455 0.9942433155347753 0.3935970905841712 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3260119760990928 0.5525794561009714 0.3914378496079066 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4413975003314610 0.4414183227624702 0.3942299316869848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5487450987512477 0.3348733304072342 0.3922074203927816 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3259504319715455 0.8847409709729858 0.3928427291988232 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4390260862774023 0.7748860453786536 0.3951361146263992 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5499053913747978 0.6634920104679686 0.3926644408519700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6680806186417335 0.2257413733948386 0.3934155000803374 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7699732941216065 0.1039290717362371 0.3930124503757127 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8856891596941483 0.0032103704540303 0.3935219516937337 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6606414788995519 0.5598927130269462 0.3927270558803270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7663475408301765 0.4387362862983400 0.3944822418700726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8855590367519324 0.3331974592501019 0.3932019443184592 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6588673046707847 0.8922086335945233 0.3924948132226143 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7792710513418891 0.7750517931997033 0.3917817808433769 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8853687195928922 0.6677938431541461 0.3926106112032745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.6776592408115765 0.1162457512243184 0.6064808107249976 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.7837634907332452 0.9957355717949519 0.6086807034007951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.8992887150043393 0.8927301432903866 0.6062182805796559 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.6642443185757476 0.4386973503065122 0.6068845179093373 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.7837338058910807 0.3366614630056347 0.6054547571627928 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.8897966632276291 0.2183653669040713 0.6074192204973887 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.6695504911842654 0.7853385795814185 0.6078801482823940 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.7773777451899186 0.6624156096697216 0.6069731204225017 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.8928554392184973 0.5639307979259285 0.6057788132989458 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.0038166608798571 0.1085833500503861 0.6068931592113430 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.1181516550305782 0.0003317054017380 0.6066562956093107 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.2342838887372920 0.8945013618879296 0.6085368358461110 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.0019874072378632 0.4510260573236320 0.6067372672847522 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.1198571801329740 0.3345438126787109 0.6076685121130775 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.2326712819131212 0.2248384319046605 0.6070446652663055 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.9996472425048313 0.7763842080807704 0.6073694986266509 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.1149275066785672 0.6740718216542665 0.6073527112346199 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.2228551556460256 0.5609841896407477 0.6072878761654968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.3323496123030481 0.1125160120813013 0.6065253406642110 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.4483880151447899 0.9956988618078501 0.6053903534774213 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.5542812493289623 0.8833219785057056 0.6083987373730573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.3377748054430808 0.4404395983137389 0.6067359775506950 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.4500916477920696 0.3324898225936184 0.6076222875277416 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.5654696250411103 0.2303854624764236 0.6073518408046982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.3378022929500887 0.7848951019182089 0.6053616553519293 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.4449452443950903 0.6633439087650052 0.6053434781247908 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.5583071169179522 0.5595375232752078 0.6083469586293936 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1082254942846957 0.2283864396302129 0.4328718667839814 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9912833375538108 0.2188353556113012 0.3723605697678518 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.0990711924303634 0.1007498909148754 0.3697953231650544 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2240621850428901 0.9998012585905991 0.3727002075502526 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1006335747888900 0.5488901602832892 0.4336548282996609 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9861597897432475 0.5522515723330023 0.3704300780585242 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1129300953444392 0.4404619945212479 0.3699720242507770 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2134479612608146 0.3289576640684500 0.3710212808143959 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1116809770266179 0.8841287863444925 0.4326781456755432 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9908476019284130 0.8860782353839101 0.3696202474096022 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1026823568102740 0.7701941282431798 0.3700116861406129 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2190831929809950 0.6689338256632635 0.3694156763019880 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4389421080449866 0.2151992261699646 0.4357582838300078 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3224899898571332 0.2211562947441656 0.3717056190283523 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4342002392930249 0.1003211672124691 0.3695996914578632 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5587100315949347 0.9977245435633318 0.3731289088713700 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4415657833368390 0.5584032073470715 0.4329347909680760 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3185061937179262 0.5496038129316969 0.3730658646886382 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4402720710906489 0.4371806131567959 0.3722594457863490 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5564572104963617 0.3400833876294413 0.3720727228777777 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4439565949562707 0.8828257040556959 0.4358888762008524 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3263812010287706 0.8918854818718392 0.3700615274993470 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4456406138181378 0.7718629352322117 0.3719368952808039 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5539983568018932 0.6629558028224178 0.3693508131137342 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7777793581909264 0.2258228807953735 0.4359889031247017 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6571769109187240 0.2264133440458077 0.3697624883678144 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7746356844150714 0.1000903497477638 0.3695914614696831 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8871177667187150 0.0023082845316629 0.3706297003437633 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7694601780844854 0.5553073023633716 0.4338833286166296 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6580842067963319 0.5490459942205916 0.3712415383034247 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7820763342501654 0.4459391532585123 0.3719311172404901 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8914050429797400 0.3362724779276975 0.3707686043708644 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7686788218114787 0.8886650204715481 0.4348974375844269 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6589582826318355 0.8888383979018182 0.3719843440141038 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7705833545563795 0.7718344303544222 0.3727776386275475 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8814089461364158 0.6652719151778334 0.3731198090958434 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.7868655678415861 0.1120346162332021 0.5675703052831559 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.6708781927842178 0.1152861468527817 0.6291821747576162 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.7760688978059984 0.9975666027791890 0.6298769674013289 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.8955289270020174 0.8995140399597729 0.6271489075151166 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.7823716638832393 0.4401714243818099 0.5656694149571589 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.6725802711453686 0.4477739597482093 0.6286718832189400 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.7758349053716395 0.3239244557164180 0.6277741911745534 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.8946737485718058 0.2257092139025093 0.6274670115141102 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.7869091117823716 0.7851813192283438 0.5673534888093583 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.6664057443162044 0.7734679754463917 0.6286393191508882 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.7815152386157147 0.6584865818205446 0.6302710400745950 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.8964256284805046 0.5559480697095661 0.6307677822918882 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.1133973801547018 0.1162946196215386 0.5654941207940510 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.0008744069515534 0.1123961551161098 0.6278656841794473 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.1160093175156566 0.9950334240678476 0.6278608181629223 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.2320682174587350 0.8992262909696741 0.6306645671305902 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.1181232327157812 0.4411016482114943 0.5667444298715787 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.0009553605116594 0.4387627324083683 0.6291282324663245 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.1209447992460286 0.3368027877299101 0.6276933798401834 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.2229631097796293 0.2196337468092715 0.6300430621502677 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.1100611545984557 0.7796815056328459 0.5655649500532953 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.0056476272295928 0.7820474888041349 0.6292779345433562 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.1081957088077232 0.6630371224276794 0.6282419565322399 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.2243852684304137 0.5621987331393307 0.6290653056861509 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.4445940043509931 0.1075162978456275 0.5673824938878896 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.3272954698526535 0.1086546299026453 0.6296785907238531 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.4509047118567998 0.9918037217371916 0.6273884983974289 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.5679086955220826 0.8981461591079404 0.6295480080507372 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.4456630390709052 0.4500611841099743 0.5672872777361843 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.3374022519936830 0.4436259042615103 0.6294460256270693 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.4486844405002032 0.3324844149665677 0.6278598285972642 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.5638558945135588 0.2222060629438405 0.6297819010912254 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.4454861363731684 0.7769598439575448 0.5643268157484131 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.3349874750202604 0.7744354601945260 0.6274961382040922 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.4511124882854220 0.6666599095437942 0.6278725550492681 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.5602454106875694 0.5629415316765718 0.6301643154438931 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9984720968270407 0.0048653079327548 0.4597457018480790 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2158771962563324 0.1158670207693592 0.4594748970219110 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9913551567321075 0.3297817284702522 0.4602411598661388 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2232930088661441 0.4455729167644126 0.4613175877750607 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9927021211103444 0.6604650205039475 0.4619449018049918 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2098739959391170 0.7698903836621591 0.4617799300395826 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3346945484124796 0.0015578969718224 0.4622516006151163 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5440554428100546 0.1047219977463104 0.4596615059227847 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3383613260365941 0.3384547875651225 0.4603341829539355 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5573482485120482 0.4463287359681397 0.4615069870552311 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3329605359242668 0.6605776310661995 0.4607277025242489 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5482925609150124 0.7775261390740059 0.4623585369489893 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6607514896363059 0.9943472825967098 0.4586098215110542 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8833668521231235 0.1060853483902179 0.4615490533700183 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6660276901872023 0.3255458091401068 0.4590010822866594 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8824727858562668 0.4490570791593207 0.4585198641362062 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6681251232219059 0.6696682977573499 0.4596462701028001 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8761219907551004 0.7700855422840646 0.4604880977490570 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.6787277514962207 0.8970821772641262 0.5385157308149423 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.8940108878040497 0.0008329909127375 0.5384222267273594 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.6616381396788144 0.2172981670563257 0.5410162766519043 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.8909395545498099 0.3284802067332065 0.5408811020861110 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.6772319716760807 0.5606428230469924 0.5380575819853949 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.8896876684252176 0.6735434260200935 0.5412539389196703 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.0110399544533007 0.8932912034957978 0.5412334233541788 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.2332803533525155 0.0041814547571140 0.5393419849709529 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.9972835535629246 0.2220421938832917 0.5378004989685401 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.2235517119047475 0.3324493579348889 0.5404533040008436 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.0111209715351106 0.5605022366746240 0.5411282941205069 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.2268718941510001 0.6625451864874815 0.5406129776270699 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.3346778657471535 0.8950046221566756 0.5393969547198985 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.5573530694652137 0.9996818939984614 0.5386397427605515 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.3342452032637622 0.2218946390154527 0.5383772684743977 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.5591627507518951 0.3347659661251459 0.5380760912397941 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.3387677368582813 0.5572710876506201 0.5398248752297988 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.5586020331675463 0.6743903780239638 0.5378494070484132 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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