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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 0.9953222409906261 0.9953916984224590 0.4060465567547575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1140927065402035 0.2216351162978470 0.4020643688377290 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2205827905076504 0.1145640044790067 0.4059313945526592 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9989136752568578 0.3268274363339785 0.4043140160261551 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1075741223312005 0.5476922909317872 0.4054004453555081 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2201865105447726 0.4439668116486048 0.4038686116553717 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9914583980420179 0.6596747739185713 0.4033466624640379 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1085707660348048 0.8833982297264811 0.4016710701188389 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2155787350072822 0.7776433470904592 0.4045291375322724 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3275754177542296 0.0002341323871044 0.4065637510067199 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4445101813581046 0.2254834067049618 0.4026169057901345 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5492184822708590 0.1123153567469791 0.4056251885295925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3285089076804025 0.3287719714814104 0.4056488196561798 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4421503864595897 0.5463465469898364 0.4017856521755864 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5526598816344973 0.4381669653752175 0.4066360830262857 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3277218175956140 0.6701342771591002 0.4056851021591675 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4484489296404197 0.8903166619687056 0.4032434613153694 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5501396222205021 0.7799185595613382 0.4049186177087635 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6596967301219130 0.9908957431332546 0.4064431867609097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7784906850730265 0.2261460874792908 0.4026545200859144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8848984801759980 0.1048911285086526 0.4051361621167956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6642213700781799 0.3333988108878151 0.4054440792592427 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7735568926137489 0.5564332406315935 0.4050527395706119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8840676094280975 0.4378142182335663 0.4041846223914588 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6642672202227848 0.6632906196263211 0.4046543959642112 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7783755033255848 0.8858837666040112 0.4025642875330772 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8790448889594048 0.7703114034196999 0.4069879123431802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.6776642237641005 0.7877307557284674 0.5955021466405725 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.7761184189674873 0.0002628863683149 0.5984730997970672 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.8982085621692426 0.8978043671479768 0.5961206237671898 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.6714069303622221 0.1152382357862179 0.5938839149363254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.7810972810369522 0.3340275879050795 0.5970913752529270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.8970760636202201 0.2288593951077400 0.5953703809319912 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.6639696032172950 0.4419683167205327 0.5953985550130357 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.7775212756709510 0.6657176250824649 0.5958579560168665 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.8930492935789716 0.5569753638647981 0.5963416532825063 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.0052131462454165 0.7782867703876546 0.5964011971213320 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.1170412640120115 0.9974898302919489 0.5978171183914275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.2199729499213741 0.8875244068516948 0.5948068743198011 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.0004529337857351 0.1178888361909143 0.5940057022063059 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.1099598753408049 0.3360238158257060 0.5959413186441116 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.2267511025072650 0.2311232517621988 0.5966907247237235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.0079438754600171 0.4509056185705184 0.5968749562190213 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.1119815630849493 0.6711469672098539 0.5982887993880284 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.2269083365748782 0.5595357171372298 0.5953482386976215 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.3374441261024156 0.7762306307856341 0.5955020003454128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.4497440815411274 0.0086816739580751 0.5977501354170409 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.5575778035187278 0.8917737522080308 0.5931595914022144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.3311161197892779 0.1080724407381479 0.5935306144065829 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.4439927656156867 0.3359338533513078 0.5949805062316391 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.5616675146928325 0.2294891861010426 0.5960325804596291 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.3430825927112752 0.4525358043692406 0.5952056774105025 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.4457047703658548 0.6670682743118712 0.5951997002645719 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.5567662084338514 0.5609188337642936 0.5941371354431100 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9927752390537257 0.2176005745139018 0.3929032549000390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1013322260175549 0.1052660961484471 0.3941981828205332 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2171983252769377 0.9914761173506255 0.3911408797852788 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9908809674291631 0.5485360973294116 0.3938012503656603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1146581285504755 0.4434104914678273 0.3920616150935375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2260696155820782 0.3336154238338123 0.3940133876066074 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9889750661588327 0.8796539866367624 0.3913548023081139 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1132256859580976 0.7736793093398689 0.3932749708145705 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2228632664223031 0.6689685049730191 0.3922203038850521 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3365870462867436 0.2259428972855763 0.3937402735919543 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4397971641058026 0.1113058756014020 0.3907246693760278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5430296560837258 0.9907403330492981 0.3922047491742296 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3355715927711997 0.5558786601926633 0.3919599951336210 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4471344951142222 0.4450782092399699 0.3910209255507247 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5533116225645560 0.3254236928554209 0.3938816241326545 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3349981962798948 0.8866679132753453 0.3939455131864273 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4386375115167897 0.7746815956406112 0.3941820901654851 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5523769478210785 0.6648528803057104 0.3929472549021419 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6624699060656509 0.2181295330854046 0.3946814950554955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7812271798502343 0.1103660443502724 0.3931870716459088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8890409155136573 0.0033607085128705 0.3921980965464484 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6647672831599152 0.5490140136784406 0.3916656358032917 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7726368522969798 0.4408567883637022 0.3932160505424137 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8913714569391571 0.3302763208672366 0.3922954904453867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6690422836493839 0.8905055400181748 0.3924838428540257 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7776367224847479 0.7779025713022493 0.3916226821265826 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8823109518937432 0.6621246101342840 0.3930929937661676 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.6726113585915175 0.9984500217558158 0.6076937576664326 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.7833132638394932 0.8902487829641675 0.6069847192542183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.8962553641087606 0.7773955709435325 0.6074176179853290 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.6654848629597643 0.3321476815459668 0.6059021082554952 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.7865521844441608 0.2262848037919444 0.6069999751046081 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.8936526622610786 0.1171816427049302 0.6065998498998352 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.6696475777542820 0.6670717344303727 0.6071568071947917 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.7768907691493125 0.5587391540419276 0.6080297282024939 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.8918727890524654 0.4548497069324976 0.6082960012376720 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.9970885891432940 0.9991294066540092 0.6063419095532203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.1161392843624826 0.8886761608961095 0.6066868505257070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.2316270140227855 0.7799696096508565 0.6056148635458836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.9998284862772961 0.3302150172720351 0.6059799484615920 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.1108642045920434 0.2192152275880126 0.6073345452420434 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.2295133490443939 0.1121720305428924 0.6085961345353745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.9971859489527322 0.6671829127049578 0.6074742287804586 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.1113989547915614 0.5608213982638098 0.6072692140778805 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.2309208047723132 0.4453222691437463 0.6069683902014722 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.3436232480057068 0.0079097022688597 0.6085732510324975 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.4479219384161487 0.8883396112041231 0.6068534794944968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.5600042667301723 0.7781959608546951 0.6072173382059423 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.3370426073387363 0.3337885994877466 0.6065293239082163 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.4516811279548301 0.2310458416174251 0.6066550142068187 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.5690246841968092 0.1212985415978222 0.6060818285579281 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.3421787713814622 0.6693985754907652 0.6089430538099648 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.4478264467437651 0.5649104451060528 0.6081644163715240 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.5551384433066392 0.4481648547936189 0.6053318726757487 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1083141050034986 0.2159603649903950 0.4319187571430693 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9897923389253130 0.2203804351060029 0.3710268820910334 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1060788010275161 0.1065004091258426 0.3710944293709334 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2211425550027121 0.9969577701626782 0.3690203972483583 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1086478113981613 0.5478917172615987 0.4348586496239439 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9859426476464532 0.5464932451272567 0.3717758776261502 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1044759804736116 0.4387791927117791 0.3725319921739779 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2130033554709999 0.3266083127867699 0.3689162801005295 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1130590533990149 0.8880600021008423 0.4348292205720432 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9996723445920598 0.8893392417104707 0.3689969894642046 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1065945852541462 0.7744852049502066 0.3689225051652128 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2177777138334027 0.6649267247670293 0.3705828493274079 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4435630529075790 0.2232924914362741 0.4328568424806179 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3307363608310152 0.2217725284630555 0.3722849949245459 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4369973601643536 0.1041012581594671 0.3693864624270885 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5544451303921233 0.9971286381976380 0.3688049724170367 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4419577667613684 0.5495731984741733 0.4350313914411856 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3276400605623306 0.5578394026424794 0.3714235181928458 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4453374592986944 0.4344667676486172 0.3714540283186566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5568696357984824 0.3376310451526205 0.3697924174374700 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4451376903419906 0.8922017524553886 0.4338044238744924 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3315693679182630 0.8903425717614248 0.3698076721881297 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4329113897817389 0.7646284899719518 0.3687611238710998 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5540884676673771 0.6660319361594537 0.3716551415351037 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7750929700894685 0.2153870872912925 0.4323178963087950 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6580503072206434 0.2154860636676177 0.3720264254533578 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7749689777357128 0.0975767409265318 0.3697519953221533 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8850619655400201 0.9996791871588411 0.3690284832317585 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7740183664423576 0.5483014881956072 0.4325216006637831 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6510473861646066 0.5462136993811506 0.3687466849660252 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7699001612785837 0.4348268199424859 0.3689921644029478 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8963555850257112 0.3374793318368590 0.3698362411940219 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7766890812782321 0.8788954442450809 0.4338518597277712 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6582377059975335 0.8849322268523203 0.3722037368727401 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7751449836727684 0.7645358537368351 0.3713863575918684 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8895162690187778 0.6613027930695644 0.3691647021227510 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.7820387542063818 0.9963747070898608 0.5650898006447790 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.6668043975110619 0.0061409355549522 0.6309140511844009 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.7804724147060312 0.8835657570626532 0.6286584720820553 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.8992436326892562 0.7803885569389598 0.6304151821717270 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.7800944811208614 0.3417796288660501 0.5659075721341511 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.6753880271508406 0.3428764385997184 0.6289092125446000 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.7786175147852167 0.2190487937416672 0.6278861689418118 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.9025220910797050 0.1229899363465666 0.6292863537993686 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.7848591949571355 0.6694821835092239 0.5669420338418769 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.6632656464057094 0.6674023196991912 0.6301869197439173 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.7847482362630362 0.5550452118963197 0.6284745651339925 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.8978171603511783 0.4474950378519319 0.6275906233969912 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.1159690271799100 0.0056159986690198 0.5669156670794367 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.0045519424494322 0.0089046716825756 0.6296706877541566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.1208871267734409 0.8948239572670725 0.6293240440072000 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.2223350641880573 0.7798290734786134 0.6308268555196576 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.1189564123815769 0.3352579490733864 0.5649430410969810 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.0006642753311210 0.3371149276472972 0.6293271341732474 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.1133242251218172 0.2200427782720861 0.6304072530371874 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.2230388857830336 0.1154941425094718 0.6289668274092304 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.1161879745666886 0.6759616471228802 0.5661181375930866 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.9998203298462107 0.6668115728256507 0.6301936181147747 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.1208817694245156 0.5608373483444974 0.6275448589503581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.2296942802987196 0.4442129878361099 0.6285659965610195 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.4517350935805613 0.0036572684652733 0.5652407820261403 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.3404364741084631 0.0061961607536007 0.6288000224060972 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.4417108273897405 0.8880298066347722 0.6275271018480776 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.5565187598595529 0.7804874624383962 0.6295245165708069 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.4433695799133556 0.3339547158094767 0.5665998292603833 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.3395967591328199 0.3398673149384706 0.6294380627456517 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.4548129698737665 0.2279873226804575 0.6277860277757994 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.5634823688659656 0.1118060226139925 0.6311539925161571 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.4426102030052655 0.6678100958816154 0.5675743570549834 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.3397315859880355 0.6750210313241669 0.6289534422173396 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.4454799615476530 0.5481057426572525 0.6291594799430027 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.5656297517951488 0.4549565655073135 0.6301521418930771 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9992162380392060 0.9947207466892569 0.4605573982100987 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2146021599109607 0.1043104044190822 0.4604269333320286 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9890114829545379 0.3253071359796574 0.4604112325024003 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2256990840075156 0.4446682817427733 0.4593541992897370 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0028016275993794 0.6687977067990889 0.4602807438453291 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2202611889415692 0.7771184876795769 0.4598614431274451 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3332910439258550 0.9975046738707600 0.4608737590623936 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5556875326072750 0.1123181364251951 0.4580709581136687 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3266020440375362 0.3320976609301490 0.4593559877174858 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5562382333648253 0.4432947935187794 0.4597983626549436 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3378066828502467 0.6675426541879854 0.4582945028190691 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5536728306992663 0.7687710089694823 0.4611681730948768 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6639844350241160 0.9921429290030030 0.4596577319324251 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8916468837875139 0.1114726174953565 0.4579353303990301 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6676850499883358 0.3300629756160776 0.4587942359773096 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8919686693121186 0.4463773364041982 0.4596597808028426 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6720530802056340 0.6697663272704149 0.4595501431960925 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8822357858721538 0.7719156837477715 0.4590463245817451 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.6629585850303926 0.7755431760326266 0.5383440255321026 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.8930482194462266 0.8969098264536896 0.5412063385303313 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.6620918982373714 0.1096142468022821 0.5391760914595100 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.8956903583899075 0.2294430732225640 0.5394745303018754 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.6723766732714904 0.4427461381568704 0.5385679801157619 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.8904531020729270 0.5561042803942655 0.5403948893468337 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.0078914816118195 0.7850644024259912 0.5402273033746142 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.2271995646981574 0.8932226197940709 0.5381364141594168 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.9966698685608528 0.1108531929963097 0.5391218605754584 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.2263159275312670 0.2302634936453539 0.5397179856426594 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.0009881647571979 0.4415758775663792 0.5404846179687275 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.2245920823866439 0.5583245132244296 0.5393968297379181 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.3403623586713935 0.7758343729612862 0.5421297403975083 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.5536753475047997 0.8897859952758208 0.5397977576733789 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.3391910302197292 0.1133900692379187 0.5384368784734012 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.5627013290719771 0.2317899175638535 0.5420622234865035 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.3344800805497856 0.4412442026595967 0.5396771077383707 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.5660824199482178 0.5610005311956842 0.5398976735397035 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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