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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 0.0010348212628393 0.0079680267107998 0.4054030666890908 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1195570958706408 0.2308796802782506 0.4030622725774615 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2252167747649966 0.1081768484222349 0.4053297485049234 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0012889775499949 0.3325299710682739 0.4037242723891529 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1050454179687028 0.5529447498917629 0.4044890499234686 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2224728205925292 0.4496591457646635 0.4032922744507005 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0051566947520339 0.6766881637276666 0.4063262095884677 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1115177598711658 0.8950694771217417 0.4018422693245098 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2194963539737408 0.7766263127409071 0.4055349433658453 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3328904731625362 0.0075674176274652 0.4039711146530044 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4510875472737547 0.2310072131342186 0.4034713601260481 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5611459839839139 0.1198369903961529 0.4045596388778662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3333359500561864 0.3407993345714084 0.4031021560473967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4452930397128061 0.5560959415552733 0.4031872629464725 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5537013307110437 0.4439951285079221 0.4032451469864906 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3313547389334292 0.6733004654563916 0.4029028884618391 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4471099508196975 0.8958422425327984 0.4043390090046659 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5570768568727815 0.7763685171131606 0.4056354784779627 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6602098890288430 0.9974294353567462 0.4066805694806863 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7749821343094058 0.2209560337050904 0.4051614270791090 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8950085558574302 0.1148810558189364 0.4035288125524952 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6703561361239190 0.3347070728486555 0.4032430069196459 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7792435239628998 0.5553098043573617 0.4020045325720653 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8925132121885240 0.4416494214886754 0.4065143831830629 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6651301921007179 0.6665019370496790 0.4050894454800032 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7775372004183052 0.8904809755485317 0.4014347685854693 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8941089700307586 0.7864018260097957 0.4041114868213546 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.4441010746032643 0.8821381239095076 0.5937586445942840 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.5553607829268601 0.1016827418725780 0.5956206239236740 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.6743948046528561 0.0014963030027873 0.5948797388577840 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.4406966554570705 0.2226657863140535 0.5946982756159126 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.5523337191169446 0.4459204658039403 0.5973386986945480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.6625705871737875 0.3241800503421470 0.5945884785620191 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.4456025870787421 0.5592326779219662 0.5937059704265363 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.5591383984062991 0.7711258338665380 0.5985080397011925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.6638767372698576 0.6639516984838654 0.5932002204882246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.7736113388383780 0.8845272502279933 0.5964299362940509 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.8872550555180958 0.1111393402106663 0.5959846955096427 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.9929845163083444 0.9920162553703058 0.5957198325228344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.7836402722799933 0.2251556943031954 0.5959379233589622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.8851192768085033 0.4421907495993933 0.5978579661795912 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.9982969963784945 0.3287518364442242 0.5964463160088982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.7807625900976164 0.5548061707857678 0.5949156774142181 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.8867551677051899 0.7726275811775825 0.5956593961213666 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.9997966744883253 0.6693707883625007 0.5939706282939254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.1115425483372410 0.8790936843587012 0.5932862113177383 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.2217448913928514 0.1139955621581803 0.5973608085944754 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.3356876953089277 0.0012004762855817 0.5931437980689876 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.1078000021108545 0.2215551398892240 0.5942276117742580 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.2235624917516280 0.4470931604742481 0.5978605103608615 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.3351429544694688 0.3288267347286317 0.5932909527470426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.1091394944235136 0.5531585356156354 0.5959736682768014 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.2250285687668091 0.7763514122298285 0.5966367666940599 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.3337651624663842 0.6611369980773470 0.5933312789899537 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9905391426687623 0.2188331103185022 0.3915535180746063 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1054874118777146 0.1126731389928712 0.3911475037817952 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2294407310124073 0.0066565417558061 0.3914708653592152 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0024122547375143 0.5549176720569762 0.3915206394058073 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1144189519649374 0.4507478351894035 0.3946878179470359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2291730037797018 0.3429274851224737 0.3909194081566381 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9951626992311994 0.8938094168947995 0.3931565701828753 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1141994446509361 0.7804650213733869 0.3909860382089411 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2234665973837169 0.6729119621884523 0.3943528011974270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3309784260681592 0.2254060559787578 0.3944760661658098 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4396105842600214 0.1084765443322926 0.3925748278373943 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5574217959949079 0.0043782272759372 0.3912144637087666 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3370797050646705 0.5559756806078432 0.3941424587829070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4393291093286595 0.4424752364863834 0.3910347717965677 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5610698791004703 0.3367396031275518 0.3911764777119457 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3264027306224682 0.8869584416557773 0.3923958633443314 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4489499787711172 0.7818149241943912 0.3916958055948205 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5610792887434832 0.6707132890919117 0.3936232327515464 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6678598207586929 0.2286746571291489 0.3924910672596322 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7759172059932694 0.1177486461363708 0.3922088368350088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8899815760006076 0.0095814592522221 0.3910588061309254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6627606655385112 0.5561097438462599 0.3947143607797372 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7799888423122648 0.4494279419270867 0.3918404351062681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8954026248217256 0.3403896916337629 0.3913513943521572 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6613823381473131 0.8924948758741503 0.3925547461026159 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7855179113192097 0.7875517422592021 0.3926817314196338 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8927683582888376 0.6687212437948350 0.3926039330963942 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.4493857067404748 0.1120149414686758 0.6064501412251475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.5560412917487391 0.9946382966472436 0.6067032886711575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.6684417064528826 0.8790196194657068 0.6091191297773640 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.4453375161947304 0.4478530709012198 0.6080291211022858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.5542810461180687 0.3286607348732095 0.6065570508533218 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.6681141716772929 0.2163703142615062 0.6091538592289438 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.4468214324351898 0.7740853789882675 0.6089590275443598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.5566345690174552 0.6650893468215651 0.6087080509262315 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.6658880568003441 0.5502859618396273 0.6055713149943419 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.7806470505508584 0.1059973729979579 0.6054306616644397 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.8816906225763574 0.9906819703733604 0.6062128355360208 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.0002225299803105 0.8851598115909849 0.6056045045673603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.7785040309060561 0.4361901157838916 0.6066756253191209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.8798653027488713 0.3245674630604274 0.6056590443278446 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.0021449498933284 0.2205749451509876 0.6058212001205234 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.7839472282727669 0.7783617401397054 0.6079807152886196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.8803701737585946 0.6562047513818049 0.6067086749848967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.9963402520385797 0.5546470717896561 0.6060687367324874 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.1023398512482200 0.1039909631999171 0.6062776397581203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.2238468620021819 0.9984270708475059 0.6066614770011405 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.3312220257259737 0.8873681804604271 0.6052816314830735 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.1077196589407455 0.4444613032958253 0.6077934482132307 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.2272414610936567 0.3308230732134436 0.6070778853963942 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.3266594649513679 0.2122734788085491 0.6065466172805661 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.1124145126392298 0.7786283477761788 0.6067063419529078 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.2272048013016660 0.6637493220805464 0.6074548330647843 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.3392282420423973 0.5542914971406782 0.6057911939503359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1131667425344997 0.2304883132725087 0.4317708554557658 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9959651942371330 0.2202193098496356 0.3686581239053363 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1140845668826259 0.1058653816395224 0.3709538730811224 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2243628211027248 0.0135179148938880 0.3714452089804991 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1109347724403403 0.5580145204867548 0.4350839883896115 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9986904494765916 0.5565159749973444 0.3690380921009679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1086527495405699 0.4426256170479264 0.3693546800145054 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2249190003022597 0.3434262412500236 0.3695221349566311 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1100050528395066 0.8965177642020149 0.4333395754788847 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9919055169890474 0.8848261451265884 0.3689737213040671 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1181983012586817 0.7782001278853217 0.3721955423396087 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2256449138809109 0.6799830242829837 0.3720964263763318 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4501357796488809 0.2259942994633264 0.4333668420233978 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3245029599872446 0.2216876946304069 0.3706988296541979 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4395758596837073 0.1103720828999747 0.3709940616656036 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5574647109311676 0.0094888423780778 0.3690951089797869 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4444617160025209 0.5600595029129370 0.4315433046278473 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3324803891645276 0.5609517692939553 0.3714580627888045 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4498032067398241 0.4509197700871966 0.3712723152636754 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5540313226733905 0.3416471687411251 0.3720778851652903 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4434001636610134 0.8925515791920451 0.4318754936828478 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3273142023016581 0.8917499491510021 0.3698367778197479 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4461663031985270 0.7752041604409168 0.3708656097580200 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5581131336728902 0.6749902455669337 0.3698114855897208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7807649054656596 0.2228472722601905 0.4322315512790529 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6616698084716248 0.2217659876588490 0.3706614143122111 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7803138489942335 0.1103703171681073 0.3700103893402464 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8934623729257045 0.0008484699164812 0.3710895977033304 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7784067478825941 0.5566169950891525 0.4324543761864864 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6598490533191536 0.5572275637902978 0.3715908955807712 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7824918489855823 0.4391817724699166 0.3702167811737545 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8911388582055605 0.3357257918593847 0.3713108410920222 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7798560790961903 0.8924237576255321 0.4349324260887141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6608095798870572 0.8887916908231310 0.3716842591243086 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7780729138561283 0.7798343023099983 0.3698376705773389 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8955290152431872 0.6776406285991325 0.3701504017217416 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.5543315176265797 0.1052618201780569 0.5671592114054724 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.4365505312297320 0.1091076351779023 0.6277853250200650 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.5489093145898140 0.9919061850043071 0.6304358956557092 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.6758350289256512 0.8900695053416539 0.6293918254173320 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.5582439541943075 0.4372093432719167 0.5653459065801379 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.4440513640090915 0.4419341185069576 0.6274586653896452 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.5604231043434772 0.3282643938586451 0.6289677739099385 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.6694535846856777 0.2224091985791095 0.6305928652311680 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.5576001630467575 0.7690430199840146 0.5674541085521517 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.4440089923853373 0.7821321876357112 0.6305959671327215 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.5560937597894272 0.6634282964637439 0.6312425955869793 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.6685867550302675 0.5499668799655207 0.6294272399885518 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.8894474627627595 0.1100022307471367 0.5664209423099027 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.7796714051587945 0.1105926601313482 0.6298403036794349 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.8919075748318138 0.9935753533605015 0.6308782682603209 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.0035346488855963 0.8904280280100588 0.6304401861531449 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.8862999714620456 0.4378481830461327 0.5665455470563771 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.7725392659174529 0.4391212035707996 0.6307781616285376 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.8881680228835389 0.3313265656895324 0.6309925483044440 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.0078900686271926 0.2197280717308682 0.6313568317377800 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.8909606610464823 0.7801339373743823 0.5660888274213365 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.7700736777317414 0.7755483156558933 0.6306447538219468 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.8951497092649546 0.6633532418866276 0.6285063575014856 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.0088434590156594 0.5535230834652471 0.6294710982133312 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.2217642357484658 0.1086624653554282 0.5661039279048488 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.1096305289357263 0.1148925755854395 0.6284667584155570 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.2204676264068784 0.9943052762787975 0.6303679116013208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.3396954053454173 0.8890475969953157 0.6298149881416159 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.2149722755430495 0.4372580909889330 0.5649043350488854 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.1123374448163378 0.4473008258425800 0.6291972234742571 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.2131351339353942 0.3204002283873155 0.6279675771885191 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.3335930065280775 0.2159475142516817 0.6305698673095526 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.2172170696806972 0.7706141859403043 0.5659801759919809 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.1007837242652080 0.7690460427369240 0.6280303532056066 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.2253627329650217 0.6655653305992273 0.6292042160565522 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.3379079132629456 0.5606860285059064 0.6278450133821355 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9992577780577053 0.0099062576305124 0.4602066641109090 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2171350065216972 0.1080731979419410 0.4617232044449834 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0060724890591110 0.3396271291028764 0.4578552250647500 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2285128854569345 0.4478234268071701 0.4588267974494759 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0093881748068765 0.6770422680012249 0.4589979161510637 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2250138658313463 0.7741929541647798 0.4613544834196239 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3408589217558692 0.0095511650702110 0.4609651162936839 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5541594261798853 0.1086080158089768 0.4598908736520013 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3312366871533675 0.3432169750089200 0.4594594010646449 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5516616204297384 0.4420092759523598 0.4593651739845314 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3405194085211432 0.6746113099112904 0.4588248486529621 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5614963359567042 0.7845402357552969 0.4584696721491508 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6616633813563936 0.0036512898914531 0.4593966724723154 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8952392384060343 0.1209797182252590 0.4594620288379169 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6619024403727843 0.3348317258640710 0.4577643673059181 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8897161291859434 0.4470580265630336 0.4597105746478475 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6628772977641125 0.6701295569773900 0.4613352272128578 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8901017676390222 0.7844259216842746 0.4586594242330687 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.4448504037801834 0.8899942931635213 0.5405250046007457 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.6689279625280311 0.9910403700852074 0.5418642901066355 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.4471847579269904 0.2234160096086250 0.5393176985681019 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.6720941689198420 0.3300330093837014 0.5386884341565630 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.4408232199333885 0.5546361383985385 0.5382398494212077 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.6724830834618351 0.6665355087478682 0.5420854465730141 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.7690234030179244 0.8807487672285478 0.5418107209774107 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.9925952091633441 0.9950827928011891 0.5403319655949050 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.7827181681103799 0.2246411785927742 0.5414193671145837 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.9987637412287051 0.3294561773209322 0.5388238008856819 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.7733960267678662 0.5540632711453116 0.5389275904312992 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.9953401521226968 0.6628393926353070 0.5413599768991434 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.1084457429454574 0.8865202682433616 0.5416493647055064 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.3354116781046141 0.0013635722133035 0.5408718678236911 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.1162875372678926 0.2250527185741178 0.5401477793014421 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.3261654713748028 0.3261488314955570 0.5398684932363237 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.1115634087915083 0.5579008429122150 0.5391391485392305 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.3306135153473033 0.6669681306469167 0.5389850824010286 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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