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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 0.9949559216229279 0.0034054418561564 0.4059509072596428 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1123406959111176 0.2288801480114608 0.4043622761928027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2283715986635596 0.1172208865033921 0.4071317306535860 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9974190670095829 0.3305203842272412 0.4057725933326649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1186069239069978 0.5632329414332651 0.4058193238970644 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2210237485919329 0.4456714219946086 0.4058720298740814 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0038349401594303 0.6665841326013368 0.4059998653345668 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1199236908170355 0.8991118003009338 0.4044724657797282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2253861348069296 0.7815654317715760 0.4077890473483117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3321975143020471 0.0070953010646009 0.4088567504113575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4439485491996327 0.2202327489575870 0.4037161205188105 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5573859221099361 0.1171917751625769 0.4076637010020183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3277532901275590 0.3358537298105082 0.4066373201511012 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4520486334116471 0.5616518949458172 0.4044863754610972 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5558871834294623 0.4498885300851093 0.4066623665753374 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3363338727238344 0.6684850588456980 0.4063879078067206 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4477163679537111 0.8943585492903302 0.4042741531460227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5655927910424248 0.7873122703673356 0.4072256751344001 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6612657327751787 0.9985451340557421 0.4083114183751213 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7804390140037998 0.2298388318510278 0.4046649787168261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8872793692718687 0.1186550876175931 0.4066306341092774 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6671074795462187 0.3420823024224496 0.4083505155698894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7816818072930801 0.5658080503373838 0.4050983412391480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8855546015607734 0.4444248583086241 0.4054022513232938 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6715798303101865 0.6724158731574706 0.4054192962189598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7740723263015030 0.8889890630227183 0.4075101983563663 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8914061893869253 0.7769848929133572 0.4076288645188326 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.2241800049850614 0.5586349811671510 0.5909191240592606 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.3359864883206411 0.7732522359746805 0.5937079418148116 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.4357493692266106 0.6572581290435234 0.5909527917055507 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.2259841532526830 0.8895182775689248 0.5926566392414866 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.3352727968241985 0.1015695928824867 0.5931018236039470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.4411270589656439 0.9894241299442843 0.5934228059706063 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.2142357109730572 0.2132589342874683 0.5915647736260126 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.3326047926730322 0.4374943609138227 0.5950516110899816 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.4396070311603869 0.3329682452885810 0.5926271360285509 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.5556763493513468 0.5549455005593841 0.5920735330690720 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.6660502711395432 0.7787984117991421 0.5952732154903017 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.7759819400071887 0.6604236527190220 0.5940307041829925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.5482534367732350 0.8816143602800846 0.5930127274445328 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.6678809060990558 0.1088357070539602 0.5934833782185686 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.7729249176214820 0.9952702236969442 0.5939961954268277 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.5538352949868268 0.2227292687546758 0.5907570751024115 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.6705439763579638 0.4467590495959633 0.5955358552084512 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.7796484478808033 0.3247095417396978 0.5933019891212754 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.8885228104020921 0.5577426227833178 0.5943907172316325 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.9979956472625420 0.7753457549819844 0.5950186542973490 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.1098506388708307 0.6588223684146634 0.5914886658477058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.8914010545039177 0.8912705048931467 0.5917246153449627 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.0048146559455792 0.1078744494436974 0.5925510045321307 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.1136281495287706 0.0013075039282345 0.5933989440320735 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.8903051934245114 0.2207054224018504 0.5942063992815432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.0027057700904412 0.4445741237340229 0.5954423312735212 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.1034102388594667 0.3246901189316283 0.5936363721191663 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0045270670083146 0.2324677097444808 0.3942846409476333 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1142401344803101 0.1157889081322964 0.3931916340130161 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2219501307590277 0.0044884170917190 0.3936408307626405 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0017988546223281 0.5579900911271986 0.3937283080904642 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1089883492639967 0.4453883397497173 0.3948743765076595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2244980041835882 0.3369484357746120 0.3941177680773746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9993210033240975 0.8984276789827764 0.3965108566457451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1094716193365627 0.7838446207470136 0.3964771798556546 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2276291770200271 0.6774695924022821 0.3946045160560313 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3372968391505167 0.2221752775295150 0.3963272143063364 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4491371738979911 0.1126649311685512 0.3954426401353081 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5606343981345361 0.9995807953609687 0.3944972700922740 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3319885754112948 0.5662351065848564 0.3940303891802428 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4403634146390125 0.4428183447938367 0.3947920115811701 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5559728120903412 0.3406308579093688 0.3946460451927090 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3267247817439002 0.8886534818413230 0.3945202647558368 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4505291280625722 0.7821868648121412 0.3966815582045406 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5594435276633319 0.6775560119441056 0.3939677140970687 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6662162853631781 0.2296866269807458 0.3931980309526509 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7772897036734795 0.1168778833575737 0.3961825395072402 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8912624405054388 0.0056969239172663 0.3947859314599357 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6664073812282909 0.5663683217715335 0.3964610955167458 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7818631079062058 0.4547794233498333 0.3960194971910656 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8959456876590318 0.3407267372374291 0.3935045321697763 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6697061553874840 0.8865285584662056 0.3963765521524719 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7804439456885831 0.7790741203477307 0.3943475177899006 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8962073405475024 0.6715782456629694 0.3952803668385989 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.2248654759767833 0.7711130142106184 0.6067539430077626 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.3366723656542332 0.6631339092482919 0.6034047861028073 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.4504711365189273 0.5540034540015205 0.6035242774631969 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.2213287199405994 0.1045216652359763 0.6067123706514146 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.3388160952487747 0.9975906411695754 0.6040546593528365 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.4446251086750259 0.8812845669297681 0.6052803340026999 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.2248388865184687 0.4396767138126649 0.6041414613852243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.3307269640220757 0.3292333178323890 0.6034916807026924 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.4375252862381001 0.2173498826498267 0.6033492399173080 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.5556164292805422 0.7810864030973096 0.6042523659536271 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.6663187062500837 0.6665493677430089 0.6054708353719873 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.7807891157886295 0.5592308747716210 0.6069512410779145 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.5557422026142668 0.1109961744751168 0.6037749306797229 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.6597401772164838 0.9952792060640370 0.6064386026683082 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.7773793012566724 0.8900216237398774 0.6070636905726794 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.5472254391423865 0.4385722592637204 0.6045790557833463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.6599221258515982 0.3241833844821495 0.6065937359073234 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.7756506231824540 0.2180413976814456 0.6069733556754309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.8876063774647966 0.7745955542536425 0.6047583127943355 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.9901120187540533 0.6565106665916790 0.6068171609382239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.1025238809115341 0.5482963163711208 0.6043718425967861 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.8893252602810380 0.1073770000018897 0.6032850138158821 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.0002657884328663 0.9958005613452496 0.6057031315099104 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.1087852948682853 0.8873210256734956 0.6068389533348278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.8860293260450738 0.4359056227939910 0.6049886676023941 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.0041105120261551 0.3298693438141388 0.6039388987360098 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.1159532211095469 0.2189094869536879 0.6044311736785591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1186922872289355 0.2315080668069583 0.4347145352106999 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9978414668859655 0.2278106287731680 0.3729119162659030 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1118123330637122 0.1062637001280612 0.3709174989988851 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2301653396773711 0.0143488130900549 0.3737600141109857 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1148881762586782 0.5553026415971982 0.4348580831469491 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.0000625524039257 0.5574920963442097 0.3718200392521269 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1096734854062906 0.4387437713923508 0.3717206928131807 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2272833969921227 0.3400082738498927 0.3720503469939850 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1130015811743971 0.8873635839839517 0.4351284790885771 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9930745984159721 0.8956608156554825 0.3740682840251002 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1128789832957981 0.7787710461018200 0.3732249566726777 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2201437772273231 0.6684794633583193 0.3719645027158191 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4392059065532750 0.2197457611354717 0.4351514530760337 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3299735325893159 0.2201540105119735 0.3736866377398218 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4510273612164486 0.1098534226007490 0.3710833247034015 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5618109247803041 0.0081274493452892 0.3725355694503512 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4474307880094911 0.5538703876156842 0.4350308638304456 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3240192017581670 0.5524939172895891 0.3724491394163209 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4482551603646251 0.4487985582508918 0.3717928606095560 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5663781727590997 0.3415758173002996 0.3738216189708129 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4431650538881716 0.8917640624455786 0.4373827234338163 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3329405644368729 0.8923085571346289 0.3728344378921145 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4543934249113514 0.7844913126428844 0.3747398596376321 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5558007796135896 0.6754571159362693 0.3738263871133827 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7811319693339969 0.2250650494448425 0.4373448366381503 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6590079636713552 0.2276087054732179 0.3746894095422362 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7777667102351962 0.1150223263832807 0.3709926471235139 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8951455921294913 0.0058059177783996 0.3740333055296964 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7718212664616539 0.5560191924848046 0.4338729871789457 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6692966753468116 0.5579571451263862 0.3745934335061903 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7719258541550218 0.4421702046911818 0.3732856712537900 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8886126497834146 0.3418669926890183 0.3715273332366366 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7831243905993626 0.8948358222104181 0.4335718325890269 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6660506953942231 0.8965006407728316 0.3738855548295520 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7818957995919028 0.7727690152884976 0.3738308121849016 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8890279634235169 0.6744190238263069 0.3729686242645430 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.3297817105198422 0.7680014386833386 0.5656144006125094 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.2174743112293475 0.7674589083039678 0.6259457676454140 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.3298225345600672 0.6552497698434278 0.6285250344551906 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.4422372071633438 0.5531944664899686 0.6265755426783780 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.3290101313803051 0.1126533404728829 0.5636583338693947 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.2142150081504119 0.1042030434002390 0.6273227884401755 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.3318542410919871 0.9899535979460677 0.6261060807357736 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.4498274778880318 0.8861237986312919 0.6273280674232525 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.3248461358867867 0.4341948477410207 0.5639484738522733 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.2172380830731903 0.4406810573701716 0.6265801500107413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.3239748069638037 0.3212445770986166 0.6289065065836338 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.4488846882535420 0.2203081442202627 0.6278170555435841 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.6607687838819261 0.7736924326395201 0.5647031144444621 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.5511779906226524 0.7669520643386381 0.6258858832885558 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.6620946166547539 0.6544772061480212 0.6260136034269962 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.7838837039722860 0.5614683106581103 0.6275845915640819 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.6692126328787720 0.1055996369684627 0.5662558230569623 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.5449433502911109 0.1042556489559318 0.6268454467361898 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.6690561022455815 0.9920513245430849 0.6271973747299141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.7827927819515347 0.8823591237838568 0.6276569508435405 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.6570011618555595 0.4345611214631834 0.5657592943743128 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.5537983307131710 0.4445108787143858 0.6272001378519461 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.6638071670390088 0.3274257154323723 0.6288970535996413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.7797821281133115 0.2211364404321659 0.6254525991101745 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.9945666190515786 0.7761702669194264 0.5630449592612141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.8771677196293965 0.7715563637679128 0.6253611199560397 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.0000023480652008 0.6550384013394245 0.6262925769134996 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.1102201578644767 0.5586077593036510 0.6274477523473208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.9960724235113361 0.1036703538618069 0.5648806823139253 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.8907846529655038 0.1104739059688517 0.6269972747243030 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.0037155701824677 0.9986665280227087 0.6282135849674974 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.1107880674444123 0.8833175560062316 0.6253958700633485 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.9943523643293936 0.4416794640187162 0.5647334229037912 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.8797668799216680 0.4361125653646460 0.6262955894269769 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.9995456122865252 0.3295435523518606 0.6261974302949658 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.1216854644002496 0.2276350941557596 0.6256133460723077 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9942698799942085 0.0005955644353649 0.4617337033480662 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2232521381534253 0.1216105984620530 0.4615621435774394 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0027608003828611 0.3331107468541073 0.4639470188963039 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2219577896192439 0.4435273103092091 0.4614410718282563 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0012181850415202 0.6703283126641603 0.4637530411489694 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2245828428425699 0.7884520362254359 0.4636024461893213 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3299294067846417 0.0047034279061669 0.4603334592092908 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5509681912349500 0.1093607470457808 0.4601539323540365 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3367558004962411 0.3400151210784160 0.4612337929207818 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5653764346138632 0.4536215439526956 0.4603428401844132 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3364237681869801 0.6640090823627501 0.4607754842016981 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5534464168561500 0.7795024928222403 0.4612696819213369 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6658577170993241 0.0006096568030374 0.4624722716124293 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8914619249604839 0.1205984441949632 0.4625079591281901 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6609376401749485 0.3308420317937119 0.4627340198798542 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8911714225958113 0.4414199523152704 0.4606326883165792 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6695164596081511 0.6762310397003121 0.4611766922473738 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8956322440917048 0.7867769928599797 0.4611169575320053 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.2247486293170588 0.5510818855173145 0.5396155156587344 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.4508014024520834 0.6698301252761963 0.5394622635915095 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.2176144122600371 0.8883637687453584 0.5378871011978618 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.4451895220321562 0.9974478360461764 0.5395967898091762 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.2220563709987809 0.2177689331967624 0.5365662949098919 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.4423278832032204 0.3242994020568151 0.5384622117951685 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.5523072942155759 0.5517653154977401 0.5396752113591921 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.7811873194005277 0.6682065730224093 0.5382910338646023 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.5564886116113391 0.8848419896081464 0.5361161245773146 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.7700263089016475 0.9936221918495323 0.5360271972150114 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.5591125618468417 0.2216723001253996 0.5391475450970262 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.7733113843015349 0.3308797292737518 0.5365557049759984 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.8896060759161663 0.5486817847807745 0.5371311093771525 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.1110019954504620 0.6567694461709442 0.5390921995364948 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.8860810815769727 0.8827629679667689 0.5362323006139735 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.1110652463768976 0.9903761225212563 0.5368280212200457 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.8915829290508251 0.2251736875981246 0.5375794264511647 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.1156010720267551 0.3352479666661792 0.5365380783676638 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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