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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 0.9991254705190225 0.0023177296250460 0.4048071898710098 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1102824221113473 0.2147517214116039 0.4025789548725938 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2113479838709756 0.1054617411064543 0.4045379274292722 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9958103787329066 0.3292804723804779 0.4051241515000978 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1046485544998224 0.5486332715586870 0.4061006398125677 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2241487912275353 0.4472154019044451 0.4041946065341734 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9943783022101212 0.6605146406688888 0.4053001932144191 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1113603199301075 0.8888562840940003 0.4027227009976964 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2173987561532607 0.7811758845293842 0.4060652605723409 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3261391689118345 0.0018074745996863 0.4044068636724278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4411206083466813 0.2204774528797460 0.4043893207765927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5505342779503228 0.1077811227274733 0.4052627033130264 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3365741461153299 0.3370063167758132 0.4050913680782542 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4387336354666770 0.5585382052798261 0.4049342937048557 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5487729581513802 0.4462971726915360 0.4072591080620500 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3335681211181235 0.6600199400734573 0.4071770765718575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4358343082736634 0.8790307183673530 0.4028198290292975 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5580896149412296 0.7782148287831346 0.4071597765738379 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6560802494692393 0.9909071197972761 0.4075973813279659 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7758115888409387 0.2183942348485106 0.4046625408944699 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8869018508010917 0.1040356203951893 0.4051809705195075 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6699795627521593 0.3330560980045331 0.4040366144562657 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7683022976927860 0.5465458709483155 0.4027073574766279 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8919162607278058 0.4479569867411893 0.4064492385453719 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6652105936748706 0.6664351064202186 0.4041625991273294 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7798538720787609 0.8896310946038222 0.4024875558919674 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8938625182767271 0.7811482794112263 0.4068769712218361 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.5610720025450808 0.1106767634357291 0.5951383636278732 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.6736294261507494 0.3428149563808391 0.5969985710361158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.7748507763378119 0.2224170154370184 0.5936195474329125 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.5601262805280595 0.4436958517303528 0.5940910227691094 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.6720925939369179 0.6664995581875719 0.5965356770004496 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.7847045507360737 0.5646513289291558 0.5940162104501960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.5521851059534724 0.7751225933390775 0.5946077741250823 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.6645321186156118 0.0012200042717611 0.5956403773567623 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.7756620684219944 0.8864305866778855 0.5930479773530594 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.8933640542970053 0.1097907524394011 0.5960313868822494 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.0002804934162205 0.3327755053705492 0.5973505183839722 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.1150737563058877 0.2223587044396230 0.5946031682585522 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.8866557848682121 0.4413988138170812 0.5930107677587643 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.0020645405959476 0.6704425244878831 0.5960330322017533 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.1150998489349809 0.5579241721136726 0.5940195265837370 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.8918122479201355 0.7805581964796351 0.5924322020996462 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.0111334710096171 0.0060721000326253 0.5973708134517942 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.1126071867902989 0.8871908001782424 0.5926406245377636 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.2305438796150843 0.1166694751169673 0.5923076183708705 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.3401252013656749 0.3341245913368102 0.5963879989365841 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.4456860439352947 0.2261901243738663 0.5941379278213360 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.2262545562691372 0.4413916296614139 0.5936208228844784 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.3298299683401368 0.6639101802882097 0.5973689097534627 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.4468605365136984 0.5530843408133401 0.5946189752594127 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.2202596264664508 0.7812847801585243 0.5922622273687791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.3394417823849618 0.0019106721770206 0.5944417565129823 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.4428866688472248 0.8920322397524848 0.5934209511855039 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9924944670969579 0.2136030494302281 0.3920805747134485 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1122418135435509 0.1131010836923412 0.3933300612272319 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2110229596227890 0.9935744645499422 0.3943331702832525 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9928149552775326 0.5588453380846962 0.3939120194904177 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1109344598821315 0.4481168165565170 0.3945914093175736 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2136172972006218 0.3288813140221568 0.3927529141161893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9879589620458470 0.8795731066026394 0.3916580152962306 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1083037739967267 0.7807491048860871 0.3946861668937505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2166061164458229 0.6684334847218238 0.3935302433238000 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3385010052735839 0.2263209415345205 0.3916515994581710 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4417827019138895 0.1018412302485522 0.3928860392520103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5470251431901356 0.9946516140327150 0.3933818076175390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3245986314883054 0.5534968973998048 0.3938693823350321 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4345081743813842 0.4382819473604502 0.3919330063282528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5527420199906564 0.3289831240723683 0.3922441824364474 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3255768686917030 0.8797584244842142 0.3949774636669793 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4430841681117930 0.7773222590796572 0.3953405101083833 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5470134239477058 0.6582491441765970 0.3948772092283563 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6573066806107236 0.2148826956871206 0.3936263006427834 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7731484689550270 0.1130242530744262 0.3954341090809000 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8777869149278585 0.9917448145713497 0.3944455715616549 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6633779524753681 0.5546912207875326 0.3949259252118596 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7782424236295409 0.4397324063944110 0.3933188761904844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8832223632361162 0.3342802140662121 0.3942200242107528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6680753975800119 0.8876400487660657 0.3952069825603497 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7701503997162886 0.7724875580982085 0.3928610771563742 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8765828859863143 0.6579976706915642 0.3955096613632472 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.5621213493421565 0.3363348361003887 0.6072217645652787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.6652597231304270 0.2207657468362088 0.6081158803762658 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.7772336241025026 0.1150347365341688 0.6045442457690976 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.5597672169981943 0.6642214003997844 0.6052623591225587 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.6707795491140225 0.5604812556391847 0.6071519194731533 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.7797132596236399 0.4440471020597297 0.6078210622962487 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.5657277424285146 0.0085425500519482 0.6053897325057103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.6717684313375116 0.8915654294731301 0.6076512314957110 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.7791517027193992 0.7852876516974608 0.6074492239491632 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.8945358000152525 0.3353741206888758 0.6061231565658781 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.0014717133705642 0.2200276310005975 0.6080634838075599 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.1131144225882225 0.1093464914570131 0.6050850914646686 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.8972214302132843 0.6712699988401403 0.6071742404903826 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.0000409299252906 0.5616687293260318 0.6048463977386520 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.1195408456128695 0.4502034765758796 0.6057390316435146 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.8897580245013895 0.9972558238473195 0.6058132416462227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.9995748682632025 0.8882709065842851 0.6054456211427499 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.1142003893508633 0.7859039383282093 0.6058931631848146 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.2273561514147553 0.3383601100827401 0.6045369918264279 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.3340685758728895 0.2202794310869825 0.6077801281452173 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.4525237151677043 0.1160972748109802 0.6052376207213223 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.2233843920899025 0.6684825741889924 0.6045566755161633 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.3393547446962457 0.5539797177314586 0.6060259968165079 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.4489821748809267 0.4507229020535529 0.6065390178889934 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.2242049714216265 0.0075037846084072 0.6073053797194202 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.3384281688730861 0.8912137668849833 0.6066018385416574 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.4511984116964418 0.7741005746584250 0.6072258734952340 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1059139432371261 0.2232930102351888 0.4358830357559945 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9975676527931855 0.2231945102239035 0.3706724634385616 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1023851865447433 0.0978551117140735 0.3723528654238835 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2200119624876128 0.0018097127630936 0.3704250067501386 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1085974146820368 0.5529947323168223 0.4323959735355717 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9954215378482885 0.5494994629674373 0.3701554280112884 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1015160507441638 0.4394598297300496 0.3696942340031953 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2177873140260127 0.3324690970299573 0.3711878601073523 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1086293667360127 0.8826814358493311 0.4357149024773326 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9938934475306113 0.8811045732419228 0.3727074902147025 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1147693364231409 0.7766768513134295 0.3707104708331497 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2186778074446027 0.6702996239067476 0.3728526317813253 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4329267485000081 0.2146141746987884 0.4345425437405127 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3312025534498383 0.2252917824759339 0.3723866607057392 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4436374007486449 0.1049117986518099 0.3716005368107225 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5610599898317109 0.0001356979643208 0.3729621856242721 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4449832379323870 0.5502596207910356 0.4329411787659599 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3236989514352500 0.5520005064758549 0.3731192220860037 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4419814346463188 0.4325809975256487 0.3720200878883904 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5599756371736504 0.3327357817439568 0.3712233185771512 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4417513488611843 0.8858895827597266 0.4334360221551568 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3278194568876709 0.8895734798758265 0.3712557245491020 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4356467730321025 0.7665573281909904 0.3714304470805213 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5611084538857938 0.6679518007950560 0.3700683022600137 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7814263518474744 0.2264746619177511 0.4349027953317449 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6615449710932713 0.2268533210156350 0.3706887848812997 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7714078429208060 0.1022822153518312 0.3713101860827423 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8931926833165059 0.0063920674240826 0.3718493963792000 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7748417660705674 0.5552776892542303 0.4329752021147291 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6572465506790096 0.5547400334288809 0.3723529059437507 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7763451471822482 0.4318658077838647 0.3710832239391751 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8951273915551883 0.3365594223968996 0.3716192975013650 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7729957429349573 0.8823042214269498 0.4345320438455324 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6657442910531507 0.8916104500856089 0.3729591313845467 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7770740026186237 0.7661826282605305 0.3699084686670462 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8855974716053174 0.6611253180027151 0.3727221891722745 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.6670923844689315 0.3333015288299356 0.5665144301787746 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.5535396570803517 0.3309642985147292 0.6266731414714107 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.6716873790757464 0.2147841360824583 0.6296886830955429 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.7826123601633257 0.1137730106303017 0.6278078522932682 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.6769050488844252 0.6759877094703755 0.5645758647520747 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.5595147656370391 0.6737107864273628 0.6291987465222371 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.6672484649662643 0.5556946299449654 0.6267914482713871 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.7796672261256923 0.4477582380456039 0.6277187753555963 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.6762821190496918 0.0025829544887064 0.5664278202354548 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.5552178535750943 0.0045047143048536 0.6291228947295014 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.6783157270830455 0.8937442338263641 0.6289539562900696 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.7867784981013688 0.7804616528744148 0.6295930490387139 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.9966057074325838 0.3304762734137606 0.5659077897637055 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.8882859490787125 0.3320739533698631 0.6291209176654602 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.0027770220881856 0.2184995921069484 0.6297824570680770 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.1150021077406911 0.1166460504788498 0.6287151912714123 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.0077779387264347 0.6705047987935669 0.5645350450050697 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.8848602168746352 0.6686902374525717 0.6268991388907468 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.0058638102115016 0.5531501074734152 0.6268723661805413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.1203623354402295 0.4559277652196467 0.6284179985766223 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.0072685915936158 0.0089830721976740 0.5648710077602072 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.8819278393773277 0.9977181835126432 0.6287741055045811 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.9964656847098955 0.8818035528479863 0.6276782666231929 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.1122990340496925 0.7812064261137528 0.6296589703875042 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.3366383319353367 0.3369306601425776 0.5639723550563375 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.2239939198911387 0.3340182397290944 0.6300011761976761 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.3318480138913079 0.2164174785269720 0.6283869888208585 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.4563996819083000 0.1166088122447079 0.6280306131360796 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.3340576930279980 0.6735833298667367 0.5654053186106129 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.2256290311243275 0.6636603302285903 0.6270207288167942 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.3344075074370111 0.5587418133981069 0.6288989481170392 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.4470301460289686 0.4468664882134648 0.6271378337844495 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.3421587370074168 0.0013080836625091 0.5640968797546980 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.2183519441919959 0.9973437207791459 0.6303708269999679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.3376821005267336 0.8931656725241930 0.6299975885579951 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.4501789899351128 0.7802190400592930 0.6274898599016034 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0033909391309624 0.0013295499345255 0.4625076011504959 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2111103821622369 0.1023021927749397 0.4610225444871970 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9945053006614399 0.3367701350909877 0.4616590642150122 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2111981114272517 0.4365740227867945 0.4621194624039543 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9980155572396946 0.6601794125030417 0.4604738676189889 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2209874556930117 0.7747621398093765 0.4603853011378552 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3294272142299090 0.9987108934075991 0.4610801399103833 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5546599625445755 0.1107020370873122 0.4601424524639290 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3335022620872599 0.3371662582937889 0.4606992809063735 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5553909237913126 0.4473645580021901 0.4605857205078041 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3324375928558011 0.6650177910353846 0.4619078698253656 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5530866680680042 0.7787641099667957 0.4587039394525463 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6599809969258453 0.9946826188401479 0.4594576936858015 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8767279334958505 0.1018793992504261 0.4598920818330076 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6596880504235865 0.3315131796288312 0.4602056593079572 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8815949649185990 0.4430880813726474 0.4621897773932493 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6633474308168935 0.6593591617021343 0.4596771318022396 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8904436463809549 0.7817599140007916 0.4598344052099088 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.5625192049837421 0.1137176260360592 0.5375114611063146 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.7882711127218690 0.2315120606920338 0.5408845710479621 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.5585311367138238 0.4426327956164794 0.5391447938434242 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.7833085277274343 0.5537123828474919 0.5388190228446041 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.5656787311204068 0.7833645839979977 0.5389309052178707 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.7818950429280614 0.8850939277546234 0.5397664617379099 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.8914515412831561 0.1082874356111133 0.5375215268223780 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.1120704914374092 0.2229070434658696 0.5409438430374588 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.8921376947459858 0.4425889880884863 0.5391814371032639 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.1106244751792606 0.5536208836390947 0.5388528213890066 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.8919277382906716 0.7742157073903990 0.5378653084179430 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.1190750350934803 0.8880681212926598 0.5391162299622640 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.2246951328667874 0.1082141907706972 0.5391142372224533 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.4455674436761836 0.2186966817321625 0.5385807752188204 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.2327382170422048 0.4540981889250336 0.5383047837355814 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.4402917761287121 0.5517295217585932 0.5410354910485243 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.2256850050908352 0.7833794229485662 0.5405924999009288 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.4444664547669488 0.8958245717581950 0.5384652325567365 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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