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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 0.9983316852150332 0.0007258510451574 0.4049848132796822 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1127847958567621 0.2245191984945223 0.4051685694891466 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2215163247659263 0.1108512470388943 0.4069373377986203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0012200784822829 0.3308261452616233 0.4040559651491986 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1122736263093992 0.5562641940289682 0.4052572284343299 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2204184723714721 0.4397398631339369 0.4068407269370176 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9969529842557173 0.6623864611701601 0.4062316410921813 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1104341675263620 0.8841749431085233 0.4043815358720708 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2294381447890872 0.7801327040040711 0.4055746870449688 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3367960107004975 0.0042507858472699 0.4056876156432577 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4513311440048304 0.2257154760243939 0.4053844925747114 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5560598461784071 0.1156576095087324 0.4045381800400001 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3387057194903448 0.3316289001795574 0.4051726957691018 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4509432583722611 0.5582232580575767 0.4034154612768542 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5547821999420316 0.4399259411208063 0.4063090619865335 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3357586162803531 0.6731661590961622 0.4059952939939245 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4456553913231696 0.8885445442909544 0.4031888689342453 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5637298214193434 0.7831139566551230 0.4040328747731027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6730537075003657 0.0032006852771080 0.4046793188703661 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7736535526432072 0.2242160676866357 0.4054566849883505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8855499368311334 0.1096909935179514 0.4050454216366582 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6649580089220999 0.3366121477928971 0.4055551820309716 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7727877922355254 0.5506400808510543 0.4033707088820646 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8826387483359061 0.4385493417313109 0.4072893776621779 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6613075532424555 0.6641317436634728 0.4069936259020699 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7743169000489953 0.8920748526789506 0.4051949768661995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8859971461954065 0.7758452981661508 0.4070365830702226 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.5538614963758174 0.9959045857834147 0.5934025389180946 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.6664947192210565 0.2162505729968667 0.5955181664690836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.7685626897833925 0.1045986763536354 0.5942029161221495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.5626560139678503 0.3404661832565384 0.5962598879721719 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.6678295305321347 0.5545290037065244 0.5970048887042674 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.7786357607833663 0.4439582576602205 0.5926861472017658 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.5550562107418950 0.6681694697143093 0.5959606749284834 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.6652723940660310 0.8882151197834219 0.5942592327606914 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.7792303482570025 0.7727794321467203 0.5938068217312686 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.8897350703097501 0.0010733006083461 0.5960848929074127 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.9973334885872459 0.2241468512473987 0.5962491455272775 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.1108533835802176 0.1056725169198321 0.5940325595503737 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.8923909744720437 0.3330412456312166 0.5944153630660595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.9943689048061981 0.5489901942889791 0.5951774750235134 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.1177304197167833 0.4479225023980357 0.5931551938685451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.8867284684860083 0.6735020284110881 0.5952680705108344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.0019622070724456 0.8879146713132522 0.5953270480517386 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.1193489882742943 0.7854220003203869 0.5947812372855500 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.2238774375683121 0.9959008282676919 0.5949843291671086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.3427821988120036 0.2294722945991493 0.5959290673528828 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.4469518852896005 0.1166941404237069 0.5951466301333901 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.2195627206838980 0.3366094668563438 0.5956167235173937 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.3348177658976405 0.5619797401914510 0.5974625937774883 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.4483059595248417 0.4492276165053469 0.5934577252543798 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.2232369741712355 0.6677644247619974 0.5937018947104021 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.3354839792707296 0.8829607550765673 0.5973999385899507 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.4387300587760193 0.7723235204532745 0.5937836773615451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9971047733452369 0.2284720425851858 0.3937649342661333 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1086645045892732 0.1122589811660043 0.3932727386727023 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2218956300432370 0.9973763460785336 0.3933454937589637 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9944106582151708 0.5532054482838406 0.3940797356904240 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1083191306287045 0.4407229657511773 0.3928856753034343 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2260718597747551 0.3367272584860876 0.3914273444504889 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9982295611555584 0.8863371021060658 0.3916404681732068 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1056914594671306 0.7738717843632053 0.3916475422434925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2222605144935725 0.6735748096213132 0.3940126639211465 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3397623964770081 0.2281990386938708 0.3934967981665393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4428314354444105 0.1130866747937707 0.3948807867434942 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5511948396572687 0.0020749563063031 0.3945961438477935 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3333857801961893 0.5557195394892199 0.3916648086373019 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4358061417925587 0.4382399394804896 0.3950424947180480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5493117761669458 0.3313589795343230 0.3944303207188654 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3338721729240446 0.8934776796075020 0.3912797406872426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4512304409666437 0.7827614115324630 0.3935054536132647 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5587208377939565 0.6656906965636786 0.3938364089543125 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6729381565506869 0.2285051110972704 0.3935091465251872 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7842301637681920 0.1130646415205704 0.3930128642084512 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8956639756346280 0.0060197037021873 0.3941775425864650 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6718768896459379 0.5597257659904628 0.3919843823038290 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7848317376603782 0.4463903209524673 0.3915496285379308 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8927895598887067 0.3312024104263129 0.3942454424614503 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6655411215857318 0.8902023358041862 0.3922652409226384 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7720063358831062 0.7728288755134142 0.3912976727721208 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8962023923775585 0.6683861151750990 0.3935962349843179 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.5561254187746948 0.2245642304036248 0.6075661491478526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.6741682302466807 0.1173934983805508 0.6072700678257195 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.7775043195195754 0.9972588202600002 0.6058534448710450 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.5579798509347976 0.5629029477732447 0.6080408984672007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.6688547436183649 0.4492796947241545 0.6054725708880543 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.7758654735287397 0.3403637073556965 0.6088266514889961 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.5623728864604445 0.8937193796338802 0.6050210699211249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.6705264212159552 0.7804487024531834 0.6075217617049066 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.7839462885170626 0.6670244917512659 0.6055356879257713 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.8829927309278142 0.2170899244186005 0.6067803526055118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.0063699465794768 0.1163244895957573 0.6063052995891470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.1054709690083621 0.9983487870300340 0.6061442593714218 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.8832324509330614 0.5536150729307021 0.6066955811080847 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.0003864323993858 0.4425073673477565 0.6064805425192714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.1199738706546069 0.3408728453640525 0.6068351717603115 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.8867205256280154 0.8829198140374438 0.6074018209612438 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.9985065327333162 0.7715219142598998 0.6066241285285712 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.1141744544733575 0.6740136427738046 0.6065463002302613 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.2233877898266231 0.2267053918827323 0.6083709208749957 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.3364843890645339 0.1094494760877810 0.6071282631369389 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.4470080848458274 0.0054389097272046 0.6067688526050781 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.2217609075668849 0.5621925899843446 0.6082460984851489 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.3302556761671495 0.4497973074690204 0.6049291346777135 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.4486765460144504 0.3378481292271271 0.6084632859079121 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.2242367624531017 0.8884679223930212 0.6053294996331536 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.3370354096542942 0.7730133931292136 0.6060006131421608 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.4419531401052368 0.6675483215156029 0.6072230092126450 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1092074451898315 0.2151061480693030 0.4329480176716738 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9924632031356068 0.2180218944908341 0.3725976379486631 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1169381399409995 0.1073595316187474 0.3704316691139385 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2241746440384172 0.0078514435303155 0.3706919420433555 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1143341457297084 0.5594917272304141 0.4336066222455226 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9910307260721509 0.5481414283138245 0.3702930250925638 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1075315496553927 0.4441688892116002 0.3709723580838377 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2242243228359024 0.3304207451858828 0.3695487332279439 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1135067141564938 0.8941567113487222 0.4327584456468738 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9933648225354980 0.8932569275334431 0.3729142321074945 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1166895055339372 0.7735888665844387 0.3700025273187700 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2238685302550809 0.6716601995504615 0.3692774884264153 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4407935615900506 0.2212047902446569 0.4335434066878752 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3264898112881943 0.2154264803052472 0.3699474957680070 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4468834126236425 0.1010686700492148 0.3706092900277332 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5590454280320296 0.0008898103938632 0.3708149751854471 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4409629439674421 0.5540249451751595 0.4332350752634817 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3277338635672300 0.5564384006427190 0.3709314413751897 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4452285133419939 0.4402623691660286 0.3728791761913934 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5544076041613216 0.3342740890945915 0.3719846536430044 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4401478948503516 0.8886216905257645 0.4329577405310193 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3298182150547162 0.8903746579732540 0.3728347031060233 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4431704592551796 0.7786110821010689 0.3692049539198567 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5608121485003105 0.6631918881438481 0.3692358193155582 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7800833664904810 0.2145827607902980 0.4357537492612900 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6674875597154792 0.2182330351813984 0.3698313326226350 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7846959654278409 0.1095886464800403 0.3692004330484229 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8964593003484242 0.0073259650322598 0.3710560361223434 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7728056953967054 0.5541286885305023 0.4337952175636500 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6651268730625063 0.5529361738635390 0.3710014121591401 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7816545280426891 0.4357816951258817 0.3698213269986148 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8920045236340696 0.3424678660788038 0.3713188583056223 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7795520145856064 0.8825039323213462 0.4332061368554062 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6659616736501871 0.8871625741630819 0.3721498945888148 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7772676401422515 0.7761117602770340 0.3696296440039263 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8937051928853447 0.6668139220546627 0.3711933504960654 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.6672423817729288 0.2288348755590063 0.5658166829604072 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.5460203885154932 0.2201124371884597 0.6289028618676820 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.6707014243989483 0.1143849207555913 0.6272031459606555 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.7765799881450225 0.9992592814629336 0.6290591887216757 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.6747631037555076 0.5600016885134929 0.5659152671301335 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.5480942394757549 0.5494034777435132 0.6309016231118438 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.6614362401412845 0.4404232352533912 0.6277900906908619 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.7836551715618775 0.3389416474655228 0.6308668894770207 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.6598957405205458 0.8870378803878474 0.5663817353990614 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.5531766331869781 0.8916099010524633 0.6295800901585532 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.6593957624971198 0.7719924293125773 0.6288567025624118 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.7844499720807957 0.6737007544467863 0.6271220594495259 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.0032359704680143 0.2264129393544910 0.5680909229750802 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.8866688848482734 0.2196219172482167 0.6294908008413356 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.0048335574203528 0.1058163177827158 0.6295615453606316 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.1181833729137613 0.0086697119646885 0.6292012367201767 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.9959892212293791 0.5524698204726106 0.5671025679474517 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.8798961528472569 0.5556421864887061 0.6274134899156080 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.0003459285043467 0.4426669873191441 0.6286771608901450 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.1175164362181847 0.3349197648153145 0.6303554795187940 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.0043209435428257 0.8910741154457650 0.5671702773895911 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.8826248380027830 0.8857470974562790 0.6289025697956181 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.0006180293102381 0.7709922665423996 0.6299163283197283 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.1160130158906614 0.6745700122125888 0.6270489413200641 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.3358113025787425 0.2201874387115521 0.5667323285866387 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.2218526395595425 0.2186178473854693 0.6275956426369897 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.3385742927625959 0.1090981956198154 0.6273729358054586 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.4503569329631477 0.9984854030984529 0.6291839258258222 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.3398423471815637 0.5623206136435743 0.5673078838855303 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.2133681968570858 0.5544409481857850 0.6290543376281001 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.3359994697931971 0.4455105973472310 0.6290244842484735 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.4430592214807210 0.3311530331115086 0.6296210946018467 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.3288087831174757 0.8905095589429813 0.5658040197084644 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.2244582212965956 0.8915615431665521 0.6294679454005077 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.3304615143119317 0.7775451212644318 0.6292368419443483 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.4513048836524684 0.6763451165100485 0.6274933754064805 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9924011506811155 0.9937567834475181 0.4592600706222882 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2219877031464512 0.1094343217642955 0.4601217719696495 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9924810326609900 0.3291600817644177 0.4588804648186038 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2294684928878694 0.4493214778438661 0.4588417009219447 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9983385973762722 0.6633106858185942 0.4599124696251577 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2258295788048691 0.7783808486651346 0.4599543740448962 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3301578367923225 0.9998870380871254 0.4588607651746098 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5489606401772804 0.1072141974366231 0.4620349933759059 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3406503566777736 0.3366228927224347 0.4590249231796658 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5484824093529170 0.4375937502708582 0.4611789648829653 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3420100831147282 0.6727759336161927 0.4602395991230722 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5554411159508015 0.7828667954429918 0.4604378984284763 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6681277934296272 0.9997811891450402 0.4607476336728101 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8878758280186426 0.1123250231967910 0.4602594089916486 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6703563032770546 0.3299067911505332 0.4598354009967310 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8863361399206917 0.4438624229506815 0.4605569731548549 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6707639628692337 0.6704125272228205 0.4607251703296034 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8857408242054685 0.7768635049481678 0.4598179753929812 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.5554675465921973 0.0024622061294709 0.5386679025961504 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.7838347761768666 0.1123679588400536 0.5402086016677822 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.5584109782844435 0.3384814419886375 0.5377223359621698 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.7765676991071325 0.4483733133528953 0.5396371635892581 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.5512308632312880 0.6645731030069392 0.5410042092990605 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.7690819475574342 0.7713874254492963 0.5377576632954225 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.8891490859788764 0.0026990542489965 0.5379913862885468 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.1149391667115087 0.1103381510222390 0.5408465841101485 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.8949676446658557 0.3350643870101788 0.5381604412162215 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.1031439404379331 0.4383895345881212 0.5391030237186653 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.8890424230447829 0.6682745036375060 0.5391520787216669 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.1166745475063010 0.7824917911226285 0.5407135212212016 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.2295449797491760 0.0059916682110793 0.5396103031358851 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.4478173751228997 0.1123973601025531 0.5398642934314321 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.2169787448375651 0.3346690137498786 0.5402752497462916 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.4419988884291129 0.4391353863826492 0.5403629248493159 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.2159519043915636 0.6653668542921027 0.5401346770639167 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.4505404312783948 0.7800291430629870 0.5389084414324938 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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