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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 0.9989171705246258 0.9983137619608932 0.4056511934295925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1117832020557415 0.2289818315965193 0.4041027541461295 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2252715477100258 0.1125345823453277 0.4030821643462905 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9959473502568003 0.3381035544202041 0.4031828239700921 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1122848786169807 0.5638843382977793 0.4024006677521746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2213173649789519 0.4409717090601979 0.4047198751478150 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9998133927620807 0.6749342783858822 0.4050612339572243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1063890272718661 0.8918455017587380 0.4026580313239807 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2272824474978974 0.7828126270967307 0.4037148749794588 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3299532715931898 0.0037156072539536 0.4059655389556305 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4414358810561889 0.2243282189727004 0.4034007527024744 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5612163296190842 0.1202608233916767 0.4041446441917844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3388412645239498 0.3398331200559983 0.4042918993167345 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4512618090064914 0.5649293867287490 0.4043885354822387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5613336133383882 0.4522380790148682 0.4049731064223061 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3348365739608997 0.6630060137373414 0.4055263044505725 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4496875401384310 0.8938397684469344 0.4015701311830416 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5607195581443345 0.7841463412889896 0.4027887775733573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6705960703241715 0.0052322314093584 0.4034731815086098 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7824213867901677 0.2244157617476948 0.4012129837835384 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8901623834324295 0.1139938714415612 0.4061437565457398 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6658637700495288 0.3347025434703944 0.4061940676813757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7839871722756825 0.5636616251184731 0.4027693901906714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8851538534622785 0.4408217679472980 0.4025786324736825 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6715132673946127 0.6658526062448813 0.4044413726257409 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7855225017788244 0.8951638314256218 0.4030935485393868 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8842035918546902 0.7754596212698851 0.4036473603320905 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.3302948566545471 0.5538979734922753 0.5975725408995297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.4445728632319757 0.7734008327691628 0.5992987622864581 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.5589982763171650 0.6639099783239696 0.5938386029135012 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.3313586861844288 0.8859888873670155 0.5940414359229255 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.4365710640304269 0.1047814876904073 0.5986250545656692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.5569099584247905 0.9989073591107805 0.5954422947034046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.3307839513787484 0.2219321032735185 0.5961518133163858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.4432671332519451 0.4414446669020827 0.5988995751818367 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.5545614291914929 0.3378367187163251 0.5943572502370469 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.6623880375853061 0.5487429026663574 0.5974004859124105 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.7750168352976065 0.7785009605538122 0.5986199188879678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.8903122912580157 0.6655337761405896 0.5966965805563195 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.6606688578982911 0.8859966205203432 0.5950505912208108 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.7788129681973857 0.1049977900883325 0.5990152040782991 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.8852623653987699 0.9921714471352064 0.5963730831073158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.6631258253223729 0.2159090361811140 0.5962642802000431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.7800028405282364 0.4492351080625598 0.5987183018337041 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.8858976374165550 0.3246349447252951 0.5947543212090967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.9930178846771236 0.5470970343871819 0.5954765686449714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.1114102313671330 0.7703192319306041 0.5983398653632614 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.2141412103469453 0.6590837503188479 0.5975058823476258 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.0007180784864447 0.8863616651581141 0.5956417758199801 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.1193821337539960 0.1141597604600724 0.5977633445025370 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.2219769285430132 0.9948022951089941 0.5948849539882626 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.0060852427857261 0.2264058745840719 0.5945762999053886 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.1069818375458916 0.4376799554062834 0.5954643900627612 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.2161124036110389 0.3309162453349864 0.5967023225627717 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9975179708169575 0.2177712273611974 0.3939248743561556 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1151230134120058 0.1138988741012825 0.3911344004061869 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2160373193302493 0.0003150275531122 0.3937063904466420 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0043537667608410 0.5583380858597391 0.3908122385452514 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1111718598073391 0.4446888495839372 0.3918920841102878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2191899462460578 0.3342638576310561 0.3902884329845234 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0018417817868077 0.8910179165198929 0.3924673577409458 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1141600283010937 0.7824325954748509 0.3918497328121384 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2238189935747384 0.6686638593674902 0.3934998808904966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3279824565218377 0.2251789251181689 0.3926857431876846 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4448279210285130 0.1122559115552885 0.3932872712047411 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5630567361931814 0.0041029615205148 0.3912544509590204 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3392624403379444 0.5606917742611416 0.3899570807726697 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4417540046720732 0.4427484407001539 0.3922638973909157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5608168511574659 0.3398642134041714 0.3906401887587185 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3294701599447942 0.8939241208701316 0.3912403621393231 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4448732603933918 0.7774253264814600 0.3905164239235875 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5552304490125798 0.6723333194388317 0.3910971709135628 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6741953586904479 0.2276300579314795 0.3924241794683103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7707528591090465 0.1078021360514061 0.3931444986409503 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8897477907380659 0.9978646563135990 0.3915107544348569 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6669130042747761 0.5524640430660025 0.3904534242500034 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7751307615694523 0.4474957572439679 0.3911863967487140 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8982206267784604 0.3409486992157173 0.3919915302409118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6661296567696505 0.8973759140877103 0.3906028498377058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7732292485018080 0.7758023443130466 0.3932082583189359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8943238312502697 0.6678153112239419 0.3903948163966242 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.3303014065231903 0.7825026972612176 0.6084558523146826 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.4408250486075468 0.6590562039621946 0.6098462083514760 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.5464793342282274 0.5479398460203648 0.6100219781662141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.3255174067999922 0.1036868605768219 0.6097851129992438 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.4495841264509098 0.9977734921805209 0.6089192190951189 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.5537229065150852 0.8850255734301871 0.6082266099270934 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.3316383687948909 0.4361813830566018 0.6084224304869350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.4418931171176316 0.3340341030942901 0.6077313573703435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.5527348804507588 0.2189326088457134 0.6062313792674725 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.6599654148886267 0.7696084724033224 0.6062585593008372 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.7773692752989506 0.6584730113786371 0.6069896319905597 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.8902403887311735 0.5492982119343508 0.6073133487782481 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.6579728173100182 0.1044803666267677 0.6098545444709170 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.7706133272751648 0.9942294772253634 0.6065441917281494 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.8882287824949203 0.8874825204617697 0.6085082129535138 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.6686984262218981 0.4409662046317558 0.6082709708906266 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.7780584565721691 0.3299859578795805 0.6088543833026021 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.8912219300914270 0.2242016008111268 0.6066844409339524 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.0000485244841812 0.7811648558689881 0.6073640512346153 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.1043925948083931 0.6591087102463075 0.6070045220465411 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.2202758107701335 0.5481925068257865 0.6075085411214238 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.9960904344210118 0.1119626064423583 0.6066697035239798 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.1079096301395411 0.9943365920262714 0.6083851741241727 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.2208161054229515 0.8829928045935035 0.6066975343646966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.9968406657921264 0.4363539479082619 0.6070502317782244 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.1123395435299888 0.3238444460486708 0.6066789870517463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.2284930771529489 0.2251434006185909 0.6062861889675888 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1115798018993205 0.2177775674723148 0.4342377231802014 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9950835400180702 0.2202198604390085 0.3682914511050437 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1152494634541108 0.1057915394527622 0.3697182403764721 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2263510488043688 0.0048649995479709 0.3697071398079734 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1049954073767805 0.5512208376400837 0.4309885906919852 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9924318284714329 0.5543491990977517 0.3680941307753299 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1081887949618538 0.4403280267524133 0.3686608657601952 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2279744001982963 0.3387163899944098 0.3678447412176323 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1163099854884121 0.8956123223921908 0.4307245202618126 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.0001500935984862 0.8912151837526787 0.3710038212280888 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1070686038554454 0.7765714565127345 0.3689681934557362 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2240136138011304 0.6654553533746047 0.3693070913621001 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4472992075292463 0.2219269668300460 0.4339731281541249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3301698058609591 0.2208198426850010 0.3692715738560080 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4431781772398946 0.1061309632895945 0.3715242211446798 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5601413975842241 0.0031274773962085 0.3703694179348232 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4446951744184743 0.5651275647777961 0.4318180965721315 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3358663460306478 0.5565662168435719 0.3679787700663942 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4471264378363110 0.4422222089863780 0.3684617509636831 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5559655480946496 0.3434339628291264 0.3717077126926943 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4395494751656608 0.8912196475030016 0.4338562210441864 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3277811396079118 0.8949971552041995 0.3704449817402493 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4395201259753118 0.7781316369954882 0.3703346686551604 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5586825230879311 0.6781663976760397 0.3681435996068235 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7784401167792343 0.2275303343270833 0.4338444316119064 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6623096932749435 0.2254606824147314 0.3689023331283588 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7715508880182825 0.1038966924690727 0.3711162482134684 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8954002589069355 0.0048990841838258 0.3690064503251804 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7754393188095567 0.5544440159059820 0.4307472653857453 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6633544399123823 0.5565351410308415 0.3696521090089846 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7774338478288483 0.4416224240111962 0.3689012671900256 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8925662345819037 0.3327982340746641 0.3716649350533856 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7774945655766816 0.8879821176571258 0.4333361314119221 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6727690020521305 0.8969856884637052 0.3717397635871442 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7726715895511014 0.7718190276942622 0.3702143142300601 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8902995314588583 0.6755387098543926 0.3680716540502709 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.4467429478949634 0.7821018768168807 0.5674462339705735 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.3335543113710494 0.7723708976009450 0.6300068147627605 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.4478298229767292 0.6565458178528354 0.6314987709256822 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.5498755946716077 0.5501641767424211 0.6292706367894823 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.4483843404748681 0.1052936355477606 0.5678954165995348 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.3370356526065328 0.1145564171822690 0.6291593909456110 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.4531333977700917 0.0010787417439873 0.6317598432747841 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.5597422979444177 0.8829343559001411 0.6299307683063872 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.4482525943844434 0.4390815948102206 0.5692268263575520 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.3353974685528234 0.4482048220904326 0.6307351944756988 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.4484243688905520 0.3261850531514400 0.6301129998459646 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.5525366817817225 0.2217708209693484 0.6289247825706170 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.7787107175528897 0.7745997674886514 0.5690261605655571 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.6664963661547730 0.7737230229233938 0.6282400668432845 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.7742393786666057 0.6569903316926895 0.6314080183657339 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.8850826203645287 0.5506200986202049 0.6285995986347819 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.7850403381285760 0.1123214589979296 0.5656855525362782 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.6564909514707606 0.1035623592432097 0.6304715261181788 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.7803879294455461 0.9925942095420807 0.6310682900510245 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.8913775446452159 0.8939302333386677 0.6290357177493359 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.7785799991105511 0.4428564744383319 0.5670868947460853 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.6659718743871180 0.4464633391813238 0.6304458598947349 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.7690809483614484 0.3220455654984852 0.6308051655699721 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.8868048086989113 0.2186449155067162 0.6290875967819828 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.1072525738831578 0.7705492321742633 0.5679182362773271 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.9976247943298245 0.7697142134993065 0.6312260123698918 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.1126790141770087 0.6670608399034651 0.6283704244363852 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.2221582522252488 0.5615521918176213 0.6302548284852250 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.1162643504867272 0.1135400872141123 0.5680796946627131 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.0026996953233122 0.1152806203087808 0.6289021277559655 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.1036795648676860 0.9882703135584872 0.6295197394224568 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.2311511650038396 0.8954762724726993 0.6316106081911680 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.1020381231839490 0.4357322931748459 0.5680087530149289 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.9911917060282615 0.4404740739824826 0.6290418800887692 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.1090922399939350 0.3269644263960822 0.6314639222585917 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.2278375796597305 0.2294741399366214 0.6288047360949474 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0027321764874410 0.0078168017919134 0.4599182450420419 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2188257924959822 0.1128726081569155 0.4583501393738770 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0063445438751165 0.3361211425652095 0.4573324062974951 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2221503838572387 0.4441923656281095 0.4577532425135556 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0009630432125449 0.6696269929748018 0.4572336092842202 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2144574147424113 0.7746642589498907 0.4605760912218541 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3265676888207711 0.9988781067944298 0.4574322038194455 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5537390765995083 0.1102992499767320 0.4585983373956438 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3275809509404978 0.3335264146493130 0.4594838554098375 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5561294975744938 0.4458058900453877 0.4586339778450395 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3399452603507481 0.6726764011695614 0.4587104139166804 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5595623642343341 0.7854173582698550 0.4588842250445780 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6626392129711647 0.0006713735261766 0.4605756464294127 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8982813052845090 0.1194258424456211 0.4584970392738517 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6671966337457013 0.3338327394465310 0.4575157816012901 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8904578957203950 0.4486699258577525 0.4610479968546995 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6723920373230183 0.6685516007953838 0.4588112509934314 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8918650347561562 0.7761005464424938 0.4602393688646603 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.3291566105680979 0.5562870084873778 0.5414711223825226 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.5635889473662765 0.6698955142117428 0.5411358131005604 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.3325291714203838 0.8869290302718716 0.5412934959137179 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.5566522108629274 0.0009790608146364 0.5424619194571634 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.3357840017996966 0.2134913943584259 0.5427072936456329 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.5548323876456174 0.3320442308306411 0.5424091270766751 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.6633013765396611 0.5543472001615574 0.5426443957774081 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.8953990779326444 0.6712180232400428 0.5421362428455061 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.6688161872473433 0.8875220957943265 0.5423487854030704 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.8889737178028766 0.9925105613399329 0.5393331732437625 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.6681254314063266 0.2199862998896338 0.5416995284480499 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.8891793574192468 0.3307265121366769 0.5390069170447549 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.0050291679882809 0.5526845972495283 0.5407526756953852 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.2211074282966075 0.6691158127106303 0.5402808237942618 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.0001616893640916 0.8919238127585977 0.5410805943399870 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.2208152712086007 0.9932544207346576 0.5416795830849850 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.9935741451230335 0.2166648880879893 0.5402987056915154 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.2184195220444584 0.3355832143953538 0.5429185763250090 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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