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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 0.0006960386845316 0.0039308745440711 0.4063851132612009 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1059688160507328 0.2300381411636109 0.4036411051106731 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2138626960124710 0.1123308688523693 0.4063232737749303 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0010162964139341 0.3404688968772323 0.4063190907797488 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1029556289506446 0.5544302027410166 0.4037759312980461 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2158073106079416 0.4499532340741645 0.4072583393822506 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9965312879815456 0.6674203654633456 0.4076662534739119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1068300248603482 0.8931153037910179 0.4026277051409144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2209281331453125 0.7875305462201854 0.4080089172381725 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3338617178332816 0.0086833090587681 0.4040115801396960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4419867594154364 0.2276770084914265 0.4038999644853384 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5466976585863427 0.1106478683348268 0.4060651270958273 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3381551137983855 0.3383764485068738 0.4076762515737836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4484365961902280 0.5624420486377316 0.4046409523811626 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5515490311732244 0.4518530144278209 0.4069610512830893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3340968787583150 0.6702719748360060 0.4080073302253444 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4467734881011600 0.9011690800287350 0.4038599610658375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5515803728885752 0.7767114335618782 0.4054468362750723 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6568406930119990 0.9986733151344084 0.4069457484256483 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7814505445431573 0.2259460827006953 0.4058774444496148 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8926967700695917 0.1163674247262829 0.4060121952462519 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6601566720623311 0.3378460857950544 0.4053735224994183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7815667726015812 0.5600534540007682 0.4030465155287760 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8883077216507350 0.4453465634400900 0.4068881576744354 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6679087848846852 0.6762811489478556 0.4078042465540661 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7773788795549998 0.8872373016511392 0.4025437400317056 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8929253877666375 0.7880549617927853 0.4060841263683182 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.9985152523558095 0.2236989252931465 0.5920875278386064 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.1051660987121191 0.4379755401505359 0.5946656834618042 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.2237455188882815 0.3208016841319510 0.5953319491742595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.9962014735994387 0.5441280216513324 0.5940009137112363 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.1161683197459467 0.7768031126161584 0.5966898201241684 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.2209962697944607 0.6613958218273591 0.5959555408032166 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.9986534297712608 0.8807019067195191 0.5946493192144638 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.1202227639570349 0.1122261081748305 0.5957315258414040 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.2181988369191478 0.9948292678992530 0.5930714938766151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.3366799971183109 0.2113187554513889 0.5956099488332707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.4460788530918829 0.4327557656140279 0.5951516368273140 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.5573986319333655 0.3329640730638552 0.5957024900929657 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.3286703344755487 0.5481102466336654 0.5946368603360896 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.4436583057906427 0.7758777139183693 0.5948838644887112 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.5547471767181877 0.6674867770329900 0.5925436124767757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.3387502584615458 0.8872571986419403 0.5955930356283239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.4413281614030695 0.1100263484139591 0.5958353918222626 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.5519486334842947 0.9892435446558145 0.5942389753113158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.6706467418432123 0.2233600214214448 0.5956549531982634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.7738760350798827 0.4401804591350078 0.5963428016167068 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.8851121102987558 0.3238636385391552 0.5948368518315966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.6642568302946399 0.5435912277121779 0.5926962785289211 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.7711463840842168 0.7667532850471355 0.5956297783550958 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.8887356455711831 0.6549991502888176 0.5935567348687937 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.6602620878859875 0.8764861649180697 0.5943481224836390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.7793958899756183 0.1096648140702366 0.5958639028664013 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.8932709801549337 0.9970725251527274 0.5957594033022394 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9956151873991208 0.2238844644043818 0.3942649343172990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1176893187221132 0.1190544736196839 0.3956700395790678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2222619303747949 0.0094611682774306 0.3931912116530277 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9956095204432490 0.5606155668166622 0.3930010599870705 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1051218461499597 0.4449445665977484 0.3941997041834853 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2156878202214887 0.3373060628224435 0.3944724427626362 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9987831683167360 0.8969260265393315 0.3942067340657932 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1064040988077244 0.7824714110623304 0.3933882141831898 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2247800020998540 0.6750340888186223 0.3939241279575392 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3290258658251414 0.2225649509058349 0.3952349998962302 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4419116530536036 0.1197831514357863 0.3937435788742119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5565921911172358 0.0003822837533149 0.3947349546675534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3379281366891544 0.5659035155555797 0.3930474242690422 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4435874036810634 0.4467438594394709 0.3929101787150555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5482865879560096 0.3343349987249470 0.3932228554199810 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3358264818627770 0.8955832078781988 0.3947641716910597 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4448063110023016 0.7795145085585277 0.3919338048329108 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5543020488893430 0.6781587761748311 0.3951867463228785 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6602269084279352 0.2258555909363000 0.3930009239679009 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7770156089600673 0.1197530069929400 0.3953288005427986 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8903409175267758 0.0100052283765503 0.3944672780284338 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6596940112786392 0.5616263862459472 0.3939545820552650 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7690545150114121 0.4451816670878641 0.3926188134229473 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8822430372016807 0.3330024905658976 0.3935269614990352 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6739141064820169 0.8999383102116012 0.3951403549090851 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7761325690924445 0.7839939892219938 0.3934654183968261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8936819624350943 0.6744332595957606 0.3929650248987773 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.0083741446652597 0.4456854764435177 0.6045083608199454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.1071475622409990 0.3273957910747412 0.6068773914698405 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.2193865730494155 0.2209159417729575 0.6078825657701172 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.9980211504652539 0.7770505265716370 0.6060166830800420 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.1162776458920077 0.6611791711476314 0.6071092698738559 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.2259779475484288 0.5514609292280042 0.6082288520792644 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.9927329613990081 0.0995034794713349 0.6068017087396563 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.1123880026035944 0.9980686403050127 0.6072740665269272 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.2224433593634227 0.8885578438862372 0.6077320796361193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.3396318882005366 0.4442927047989377 0.6046286898922087 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.4495520030025635 0.3306818816052834 0.6055469092889220 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.5558549647209933 0.2105126301470003 0.6052844494326073 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.3387608906557653 0.7749136758871893 0.6069100400409616 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.4447156539155144 0.6539596016536198 0.6056460084258518 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.5556489667438089 0.5506463725006204 0.6078884780453364 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.3304264352846906 0.1007149483984180 0.6055659764556371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.4444182421363498 0.9941765732413307 0.6051322704246614 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.5481502362392018 0.8782731174377802 0.6054941712137701 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.6757763625296441 0.4459051634732190 0.6047919672985486 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.7827891370972081 0.3268112260496287 0.6066027608783849 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.8898255173343116 0.2211781608428673 0.6047807484704103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.6611202742950525 0.7714949623405932 0.6067476381476442 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.7799167984530212 0.6652610512790261 0.6065889329204242 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.8874383727505398 0.5563462724025157 0.6070089788986449 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.6650149574442579 0.1048259258019978 0.6054652435866038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.7824287301587124 0.9932108855311461 0.6051865597246510 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.8894711582456203 0.8863571973735268 0.6080724766456591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1103049610188327 0.2295881733186640 0.4355981009327408 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9972751127407457 0.2254227301906938 0.3699414547659426 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1156004286097081 0.1124039287599457 0.3698034982021767 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2209065830328023 0.0106092907847321 0.3707479473264975 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1183202068355557 0.5672406733066152 0.4346974179131463 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9998432378554460 0.5578310262809952 0.3733905232120337 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1021066130874780 0.4394843275796153 0.3732765407521008 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2269576151346717 0.3385074226376012 0.3711472036430924 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1018486985662237 0.8877626350480782 0.4344501704039320 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9883869772198663 0.8887296982169079 0.3722094570139937 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1071953171527774 0.7761897888765497 0.3717646301361308 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2269589217964463 0.6803052927690495 0.3704502175663326 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4431739810165252 0.2240960901526128 0.4361672810673879 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3316001357092181 0.2216965209312524 0.3731784501131271 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4444648180660459 0.1164634308763633 0.3712958014225113 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5582151234977533 0.0100584291485949 0.3733676630970935 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4440501385543038 0.5632317467043223 0.4354715336610746 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3300779716944818 0.5658411822175475 0.3706579321070272 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4457424459411344 0.4418378084399683 0.3704673961184198 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5596616157823995 0.3350673745270562 0.3706297877961617 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4485832330159746 0.8926368247543585 0.4343020057228848 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3331765216618864 0.8980637117949404 0.3734489215043966 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4438394523242479 0.7839379760767917 0.3719510427774180 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5507696636749254 0.6688821940660563 0.3716765980186151 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7763853369170644 0.2236973330620461 0.4327355573807734 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6690987309083881 0.2342060034463017 0.3695901640138975 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7781227110246243 0.1092763040289589 0.3713803038885636 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8897643451121757 0.0138837510133839 0.3727083066882858 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7821273756014607 0.5598724941348532 0.4363844320467757 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6680027423186099 0.5667538371584784 0.3717860236429016 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7791902428153582 0.4425560732355837 0.3729191538577409 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8900444746685325 0.3446042797094336 0.3695893457719311 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7808867616641832 0.8938335697770941 0.4362637403599755 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6590842681926550 0.8916020542902656 0.3706303228206461 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7811824991747979 0.7860144860071268 0.3703709716082047 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8926882684235183 0.6737659106584566 0.3697371140055492 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.1115447627474649 0.4411656257674007 0.5668024582037529 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.9993708491901766 0.4333964935930733 0.6287155574437198 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.1051564060280179 0.3187357221894812 0.6267091150445683 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.2214241921862231 0.2209983973328740 0.6268502173243512 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.1162527653205590 0.7771000872539287 0.5661484710172642 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.9910297865545769 0.7698228737795644 0.6283393727357182 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.1048771373645242 0.6556230247409531 0.6295619348354862 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.2209608068523210 0.5485211604035445 0.6281407068514888 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.1056983476383198 0.1021688108783869 0.5648021255825095 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.9971087779551966 0.1055116389289751 0.6301772454981779 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.1100773025885709 0.9945999130769059 0.6264813418686657 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.2343066052934407 0.8929147494395773 0.6286100782916945 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.4491193803750779 0.4447267916340892 0.5642427796784690 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.3250232860014663 0.4376922333830183 0.6292972632971623 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.4435609008276756 0.3237472105602066 0.6270844402043977 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.5571580485726186 0.2206620425432128 0.6293998277453562 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.4375607330058104 0.7654374792629439 0.5652413255166328 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.3304085230295782 0.7777082976436844 0.6274916396162644 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.4485129040127770 0.6610293463958812 0.6265387139857649 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.5621060802906925 0.5526736691012775 0.6285180881615766 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.4515227298779330 0.1094858526907966 0.5647601915090098 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.3225465834367752 0.0996843257904764 0.6277709666857393 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.4409102502181754 0.9863521703779718 0.6290233600731144 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.5571418393002301 0.8812986894475904 0.6265998492626550 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.7809714097545402 0.4378238265964182 0.5657299355377075 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.6633552263819021 0.4329736702347129 0.6284451245401712 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.7749450763171484 0.3234913388462410 0.6265936978843653 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.9016651277866448 0.2261888370783936 0.6280444322307378 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.7784856308757081 0.7673700942018423 0.5657057419409552 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.6599443424702242 0.7686718306369923 0.6296348037326337 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.7730989605902280 0.6560681526945218 0.6282387981031948 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.8983863216213737 0.5549043080359184 0.6275741457254954 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.7803562393859643 0.1031540892568462 0.5672565368690122 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.6610607667977817 0.1071760637236569 0.6286922676346367 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.7804341251321849 0.9860039031792293 0.6270827093226451 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.8907710492152567 0.8921173881884951 0.6302238041719592 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9990680779250812 0.0100528337744776 0.4593284046591147 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2233883479468457 0.1203761253091001 0.4610875835972856 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0038075887928518 0.3373541551946160 0.4615809852266243 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2146070911175809 0.4474396640258735 0.4604129026509561 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9940721986998714 0.6655603608455299 0.4606470340714746 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2250459913837952 0.7829791202806969 0.4602387130285311 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3310151922865055 0.0024384591756672 0.4602783766265472 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5471271562574179 0.1101897023838052 0.4609602088077180 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3314431123548173 0.3414210305373714 0.4602648920552527 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5561918356980516 0.4568786537381881 0.4588852548175598 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3275969095346161 0.6712047997534051 0.4608224519429575 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5583649205248103 0.7844352302212145 0.4592714466576628 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6601808686445371 0.9985555973276090 0.4623983664534011 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8941667075826805 0.1233790607472245 0.4604714456225339 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6580992514895271 0.3353766960137693 0.4622875180586263 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8954279378517541 0.4537907444200181 0.4616072333140554 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6653788935715655 0.6749726438090572 0.4622940709034276 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8866583906374913 0.7836312452124410 0.4615749357146408 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.9951129432030862 0.2095259514706274 0.5403036086452054 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.2181918894719617 0.3252985851535117 0.5377483589056345 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.9950969329135959 0.5461859737687290 0.5408302805928410 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.2226297164124903 0.6658721653126297 0.5405856558724949 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.0017570539714400 0.8840781772827712 0.5371730577401703 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.2180695603561044 0.9884973878329534 0.5385710647466584 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.3354043541033985 0.2110051626788907 0.5388170274442298 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.5539056826788589 0.3295114966894137 0.5400839293360048 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.3369764111614775 0.5486195780365603 0.5382114935810498 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.5588534058849174 0.6623587707197727 0.5410510418742628 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.3309336472979798 0.8882267493110693 0.5396231185768361 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.5655036925537243 0.0011487455620745 0.5407096761190293 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.6626624190200776 0.2193112810212572 0.5400223149455733 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.8867362380071573 0.3224272905851617 0.5375858759113242 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.6693374919313549 0.5569078148690432 0.5398005508909697 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.8855340336943220 0.6542473244623864 0.5389914560477080 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.6693757739483440 0.8873335030306732 0.5402600970706126 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.8871593302679504 0.9989185626855536 0.5408283254898999 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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