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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 0.9967638272532479 0.9986707846743129 0.4074441114326555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1042472995611597 0.2205716849127993 0.4047034515312470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2148388947264171 0.1091008069888634 0.4050284008462856 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9966845900730096 0.3342232312001056 0.4056983472857460 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1075426255338915 0.5587887201439082 0.4047757707844205 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2216287254895384 0.4469941262243954 0.4086264029337422 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9969472788800247 0.6612968087200825 0.4063529669916165 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1117529751253640 0.8839466781086932 0.4037112208579943 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2290001738695901 0.7828464914913889 0.4081149289852394 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3294979859210885 0.9943162326388828 0.4068254751990505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4417564145812328 0.2265468433452573 0.4043794709567318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5545854434551911 0.1179517788420916 0.4072727223637632 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3285282813966902 0.3320219645696958 0.4074860875212620 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4503472664313231 0.5608655052501276 0.4057997403977264 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5631640584378690 0.4499092389988751 0.4058781456857839 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3350086425735893 0.6665986359896040 0.4072107134455505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4495826469147119 0.8947569358531113 0.4068497046673522 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5542129985092401 0.7773520040855726 0.4062122684796754 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6682015259529912 0.0065312920884259 0.4084306559050815 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7788107615010668 0.2259063605976247 0.4036386244800133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8837686576700026 0.1129996046715458 0.4059613983746254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6678153333699838 0.3412373796873383 0.4052001880602757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7749709020682087 0.5568377696090175 0.4051283536982982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8826167327286070 0.4413089979104332 0.4055982551420242 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6635306179061516 0.6698629338964868 0.4050161658007753 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7747706991879247 0.8867733512501811 0.4041065736424463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8846311937280033 0.7749889467408702 0.4081795086647173 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.8945880881159337 0.0031118888014240 0.5934591429543846 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.0009127462466544 0.2205710042503023 0.5966359644491142 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.1057323824042259 0.1103051092073564 0.5931424973898899 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.8929083114453193 0.3290446261877478 0.5923823431642783 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.9987670377225509 0.5535328913220480 0.5951337745485283 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.1044497654784880 0.4412160218857134 0.5950948697200457 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.8926804086551937 0.6650680697343579 0.5919737785958155 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.9949170400651316 0.8889919180387911 0.5962605537576757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.1045698820180005 0.7711899039295956 0.5941989053059626 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.2275702528451903 0.9976791696135684 0.5913401864000384 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.3306773163361566 0.2172471449234781 0.5960929479949960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.4390066635003784 0.1112856170057605 0.5951124085411731 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.2246176795417066 0.3324025167994498 0.5919403045884311 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.3333239041765020 0.5556189127350389 0.5942993716886944 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.4431700555921827 0.4421315723843585 0.5947314509356851 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.2307113936120097 0.6711048791049339 0.5915585609054689 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.3314726717731334 0.8880359496703675 0.5946441174192851 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.4464066623904787 0.7761333647391928 0.5939333242553534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.5537658612537486 0.9934182622558189 0.5947197237766146 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.6670823045434683 0.2150606315752567 0.5942220677249332 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.7778881905351116 0.1157271897729376 0.5940305494261888 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.5516120976504179 0.3358069016292613 0.5927219757101230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.6708506343770515 0.5567755436848560 0.5966772267914936 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.7698068985178785 0.4368026928277994 0.5913193692999315 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.5534922266304274 0.6634198625666351 0.5939255878943726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.6706945507372460 0.8883991578771366 0.5945109519009408 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.7727226912094636 0.7712234333456438 0.5932954305865077 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9979244523426430 0.2202721535361585 0.3959938388045554 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1193211926840144 0.1167440534421683 0.3928734975309567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2184670603045655 0.0030016698346061 0.3955108328565247 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9985490251978246 0.5600735533460177 0.3962417010177990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1105075165584379 0.4489879997534953 0.3925614503580862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2170218338484645 0.3310176797328903 0.3938328409789986 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0041595210965388 0.8865297478110949 0.3932289370701038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1118151361020377 0.7763528071767222 0.3924386178950225 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2186029816897847 0.6696410911680926 0.3962023762226662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3383770305181913 0.2217843550732132 0.3929877022664137 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4455413123038957 0.1053970489191235 0.3955375242822963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5641049431386082 0.0056086420017177 0.3926098451886489 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3267835319119488 0.5539246459169209 0.3928800611204244 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4437289760825507 0.4439438010564734 0.3948137832409180 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5551974864797834 0.3280919666131347 0.3941653379747237 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3258018752109257 0.8841460988622593 0.3927174568371831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4408088359297851 0.7718196914239650 0.3938224251838476 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5556180785098364 0.6754074696342961 0.3955048085335817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6604116697427697 0.2165323473019255 0.3952243650091755 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7756401164959704 0.1069687860859510 0.3940370977102146 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8912360386859242 0.0084858085559055 0.3925685113340407 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6655306754944587 0.5504694006422574 0.3955718262992697 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7783389238849532 0.4404709607157462 0.3931122422732145 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8820926315311286 0.3287820925632449 0.3954384363540236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6638838956784511 0.8878030899859684 0.3927850246408870 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7754327532047655 0.7811129614159704 0.3953596486163988 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8921349721077739 0.6617158981919040 0.3955399686787052 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.8846428422762441 0.2201574523208352 0.6048027472737626 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.0041097982109050 0.1112145727892702 0.6061901381660038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.1136788331242658 0.9949697316189851 0.6067814993287255 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.8947703121718070 0.5594909548514329 0.6069021637522968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.9961617451073426 0.4410090855933188 0.6072825204657071 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.1100801419959901 0.3254427861881574 0.6061575906310008 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.8917821077442252 0.8931715490647937 0.6037395790565970 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.9931380655716489 0.7751833884409592 0.6068005596160687 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.1041683494688533 0.6630270448986740 0.6047219977970246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.2179819692992187 0.2197292977559568 0.6070503816672902 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.3283786446718286 0.1021065692125398 0.6052349549013171 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.4517546359503257 0.0029803562047792 0.6063021928302956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.2256048018091473 0.5506215934083759 0.6052738876158710 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.3325864288492740 0.4376282007641680 0.6071138914183316 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.4478073984386045 0.3302227849811836 0.6045020149660458 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.2148749654913537 0.8865261604361803 0.6036386772051709 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.3341058324723613 0.7784242492438432 0.6055286475231644 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.4512819815255921 0.6705321371157352 0.6038834195748617 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.5597888471711453 0.2241056462057272 0.6065660267612751 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.6597095870640431 0.1072830785074755 0.6047620201388927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.7766444494827491 0.9922654662799305 0.6072035254861220 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.5535733688067427 0.5485603076016964 0.6057140217000698 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.6613515412558643 0.4387953112243485 0.6038434404768620 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.7712766631759700 0.3271230607494904 0.6071878216525061 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.5561418351808030 0.8912459185045873 0.6061101592172817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.6755204770291916 0.7828061772829027 0.6045319129947105 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.7821230300682186 0.6684332539866955 0.6074576977457228 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1084467350511786 0.2262104116203272 0.4341485524094661 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9982373867910360 0.2205486265973892 0.3719597227384119 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1142223877103314 0.1066266488960540 0.3719791590439860 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2314414250137622 0.0061734134561466 0.3717938603330798 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1076629854487625 0.5581453105756083 0.4336068213733411 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.0011959738212435 0.5606418446400167 0.3712481815507192 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1103164745092392 0.4412951362975102 0.3715947666036334 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2233350494013206 0.3396516535370823 0.3704068900945627 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1204594516013243 0.8967544183923718 0.4340261123752879 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.0013664943612986 0.8952099054064240 0.3737836072420984 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1183032797381254 0.7778886511409623 0.3711217221891854 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2271783818846801 0.6692188596166210 0.3714749876143103 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4510706661982217 0.2252909201775608 0.4357990482354947 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3345806714832841 0.2288107672479628 0.3703184262020056 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4420717338961750 0.1064764914214097 0.3727447394510425 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5603447083123819 0.0042503138089399 0.3710434338993487 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4423699302923314 0.5606879128895600 0.4340148131463554 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3286031470299133 0.5548981253572970 0.3739582692320523 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4471520399518437 0.4371490474151853 0.3726498579511050 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5599268545447562 0.3417727811442653 0.3706560645907250 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4459431784765823 0.8859505539681083 0.4352135725325748 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3330774386137316 0.8880847329908629 0.3706940472462247 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4461179186455826 0.7767207771872989 0.3720295338941669 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5522564965679505 0.6661637199013352 0.3709219522436030 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7761964748188130 0.2218890558741587 0.4352856867210606 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6650348800999902 0.2252662374377733 0.3731989268646019 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7821237587941325 0.1124797251657077 0.3717354053520296 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8907048485394103 0.0064268538352377 0.3722527984086986 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7749563839611974 0.5519764797951930 0.4369558145713544 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6610357165228451 0.5549295285898285 0.3706587711115507 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7699260547747819 0.4356983809189244 0.3722865697733871 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8967199319528055 0.3414856654319072 0.3716200257628413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7723615689025753 0.8870135103907048 0.4367147626071353 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6638571762622100 0.8879978651521903 0.3720600219257771 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7813634846964247 0.7815838706970835 0.3729320991558404 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8839588733241180 0.6658453750189732 0.3732385149256745 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.0072201224912496 0.2274219970779434 0.5633049222424799 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.8907662782881729 0.2277257324339856 0.6285787038023761 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.0055926100352067 0.1108034273184818 0.6288170891247900 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.1171287490667660 0.0074534164727899 0.6264106746854903 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.9982226167945621 0.5561658285049708 0.5646894327556538 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.8883990675952007 0.5510486977176431 0.6268126980753123 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.0014754919773786 0.4326355272185825 0.6295462129168992 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.1156103374472271 0.3422218277161638 0.6279560476688349 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.0025353200740433 0.8888717777016596 0.5657456811257999 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.8796239155645608 0.8876444170030556 0.6288313715747534 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.9993413957237763 0.7795093529771553 0.6279154941817968 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.1227362240400797 0.6747217184886579 0.6260422929056942 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.3365313310408895 0.2249945884950773 0.5629174325597798 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.2136381957907813 0.2155349527797953 0.6288302771745969 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.3258031002770582 0.1031767425083263 0.6280793748142015 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.4523396800985923 0.0029519059330135 0.6258563262833973 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.3320640885668884 0.5538577578617176 0.5661885125733122 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.2162532966768453 0.5561401690725536 0.6285214987718153 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.3374904936404931 0.4442693228184237 0.6272952681101078 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.4455664412666744 0.3294049736107264 0.6291204235476531 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.3354438453498307 0.8908018409444308 0.5661751433347342 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.2201401128510750 0.8860176126989984 0.6258222365160481 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.3371254000876731 0.7739250925632370 0.6292003600977769 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.4474981803534484 0.6697571557500154 0.6271300881030275 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.6700277907393780 0.2238342131813301 0.5638069142765313 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.5477756523289051 0.2142707470406595 0.6264930187392187 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.6737337972072799 0.1121884908635050 0.6269938116219519 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.7729719130435044 0.9968439080085972 0.6258651500001525 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.6658858737331005 0.5500332208683092 0.5661724765766027 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.5550594985574603 0.5487336402701730 0.6283478983360652 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.6646240329281142 0.4324433284293002 0.6286611323511322 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.7777069230684899 0.3309578841549985 0.6290134395862592 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.6649747796500285 0.8915780284909182 0.5657638465222130 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.5509956593170277 0.8913926293573486 0.6264064541485519 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.6616751925340277 0.7720989895845661 0.6276843716990750 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.7726454633121989 0.6620106976501913 0.6276306707499386 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0038877525263763 0.0044127417497290 0.4625261748291062 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2216505198637152 0.1135169352525426 0.4614340904193635 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0018060203494040 0.3275887283673093 0.4601274902839290 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2213722202176943 0.4388777231534645 0.4603986835905976 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0045917973072949 0.6738592905547914 0.4622017215459114 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2230851212857124 0.7796701489354269 0.4603900534566829 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3332010522514975 0.0027926671001604 0.4620814398419598 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5553225687204111 0.1071634807632920 0.4618111836898902 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3389475579821646 0.3405629527340506 0.4596013725087293 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5572254382220856 0.4511884536308083 0.4629322771582686 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3422765113580242 0.6738692957371565 0.4624747783991663 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5604452636996038 0.7796811130313126 0.4623210056506145 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6692798461176596 0.9943555337582772 0.4618509001536343 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8888488424335849 0.1159160733814765 0.4628221219286208 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6713973345472803 0.3348716630894615 0.4624976721702672 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8849362043752045 0.4444939618025034 0.4611606269304791 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6700718214392004 0.6722729200787310 0.4609701478618301 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8848411581530484 0.7756171619867737 0.4614485790492694 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.8864476715572190 0.9919943273490860 0.5399907332828421 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.1118773729619026 0.1043568464849837 0.5382143314207926 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.8906663541789661 0.3370698362512706 0.5392432151220818 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.1172203601664850 0.4462573817527957 0.5365198407666085 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.8890718387770369 0.6712308442177748 0.5384265792598942 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.1156066935545546 0.7765723837844660 0.5385658784183228 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.2210731858619033 0.9935728280243477 0.5401225865261741 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.4493218926745713 0.1089123104164212 0.5382616591772909 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.2193892077546964 0.3384049985619117 0.5395181437673474 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.4467464009085639 0.4447271772383497 0.5398342890049778 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.2159918492137109 0.6656000602534466 0.5393067312852515 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.4403619157495603 0.7764831157962994 0.5391017980984018 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.5553891502200639 0.9975333901736123 0.5369931939780228 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.7786889168057538 0.1070035519042686 0.5375957179224301 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.5623765962842954 0.3359974644678380 0.5371983829523033 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.7800677617031319 0.4393589506389816 0.5401846053632959 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.5547134364495829 0.6667790019740296 0.5381496643026066 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.7753100172440118 0.7767665686602745 0.5375691698899893 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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