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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 0.9950320326151274 0.9981446916886718 0.4048515453992714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1071517756275725 0.2211411607392673 0.4037409330604230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2175456929280618 0.1127390553692102 0.4067422375377067 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9989832517082855 0.3288275435270283 0.4039732682456470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1142967226698260 0.5594319044196316 0.4024386386860256 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2128642606524598 0.4373196788628290 0.4064611365318154 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9972113472938884 0.6593006987765565 0.4057986223717462 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1091458337645193 0.8847774142308285 0.4024892866906063 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2185191120022051 0.7769292929811191 0.4047578748813473 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3315322695075652 0.9988075664536133 0.4038910698324413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4484839358515604 0.2234832766031526 0.4025601426855646 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5498123410586498 0.1092253380947535 0.4041675773863277 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3349454261055133 0.3259192070539010 0.4048153629787089 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4430820601564538 0.5581523814397382 0.4043969126506276 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5540724775414423 0.4443605545618696 0.4053396571640893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3331638612491200 0.6624268141439364 0.4055669477508583 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4393613915663539 0.8881244343533892 0.4024702460311040 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5483917976608423 0.7714727410892351 0.4045105186981734 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6690493031862995 0.9957025866476499 0.4069769433589058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7822242264065630 0.2255645152188722 0.4050387280422742 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8849544812833320 0.1152163700852345 0.4053012029717484 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6704822336017402 0.3372129223870731 0.4063513952557144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7784481650892312 0.5541167270880226 0.4040800888606361 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8884752808707720 0.4445666043255578 0.4039060249554043 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6640275509079649 0.6662469375445623 0.4039081922818741 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7761479290507644 0.8799438714185439 0.4022337171483774 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8944705014342995 0.7787028768481453 0.4043893376489849 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.1189313135141334 0.0036250475979388 0.5952782619899619 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.2216412882436444 0.2224436471592619 0.5946925584469587 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.3364366235835932 0.1152638853704099 0.5939137470454557 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.1090870969448326 0.3359445202852522 0.5943999148802683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.2216424595009439 0.5627643457866462 0.5966613839612075 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.3290916409851243 0.4430607411455940 0.5962677881458333 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.1150400804646091 0.6666054013020533 0.5959634869702852 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.2211358923639882 0.8854396605909624 0.5944535092920271 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.3416007800580694 0.7844280856264655 0.5947370712277705 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.4492897460521116 0.0032525409589875 0.5963397105909063 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.5554607151706622 0.2176870755819251 0.5953121623447754 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.6668022205813524 0.1103451407424402 0.5958234900690423 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.4438624903187868 0.3425856361666942 0.5949699222227669 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.5531322860673452 0.5518107641634219 0.5949346588660582 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.6605252389371750 0.4441555131856376 0.5953433097000655 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.4483285026054802 0.6639219547264047 0.5946373847198774 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.5605189460781436 0.8938190635457856 0.5973926683379919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.6718094686368119 0.7871702420842377 0.5953471498467010 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.7861309990713987 0.0054592376060977 0.5959708776116894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.8941304416231038 0.2279872335857637 0.5979420197789385 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.0030224709806019 0.1086090416998185 0.5936548864444676 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.7775090648277395 0.3381591645171277 0.5943942753751231 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.8867063489714722 0.5536705351318769 0.5958188509329456 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.9982445642797925 0.4463253416713789 0.5947817967132255 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.7710138645030272 0.6634519193431045 0.5962823842733603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.8867293884103389 0.8965065404007937 0.5967662478199655 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.0029258673831182 0.7737231553389294 0.5929993829333027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0039274517143780 0.2256762691972586 0.3947292508059297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1043812106345483 0.1061606106851391 0.3932212989306099 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2255685455202924 0.9999702542773004 0.3924102295633257 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9995575509613208 0.5552403819421738 0.3935806776307828 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1011792225492221 0.4347180618191320 0.3918470485216627 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2197478063006166 0.3273780232099933 0.3917692697005283 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9961904191787269 0.8794452919698627 0.3937249484494572 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1115527660891741 0.7768739924239041 0.3924950479759010 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2241367299957626 0.6599631290192756 0.3948796250342759 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3318199255631001 0.2211630111952873 0.3915916863596404 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4352113128244505 0.1024209712010597 0.3911117291876691 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5519464431536976 0.0040054780985729 0.3939179302085266 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3334701682241898 0.5549553696140118 0.3925543460553515 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4521117596177746 0.4472043153231569 0.3940227255893550 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5537082149623723 0.3305307600441069 0.3946481358716811 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3396339292814647 0.8903863961115261 0.3922064323497235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4506294787033266 0.7786287858680765 0.3914935423492621 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5500468145564282 0.6616785197524855 0.3924877212988702 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6659893930083066 0.2204072166955363 0.3926355020892717 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7781795156654701 0.1090244809309931 0.3923140452001481 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8934793566489325 0.0014181143736142 0.3918040371071697 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6660173076915961 0.5592971968657177 0.3925506598411647 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7761548310761716 0.4389701913567041 0.3935994654923690 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8920094808976056 0.3272318038667450 0.3923676512723287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6694283397888039 0.8843039874297121 0.3911562673055355 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7781453663192925 0.7771839908731634 0.3912253664866350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8862845457978844 0.6621896207055482 0.3949105574638071 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.1166385257988191 0.2243734983497071 0.6072019588820547 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.2230866157252326 0.1188835845442657 0.6077003163742846 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.3443252547282200 0.0098105039890095 0.6068049310480856 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.1093599506267558 0.5605941467725909 0.6064361340669003 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.2172054311608123 0.4460047664498604 0.6071169378514288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.3371521905823021 0.3390330870679906 0.6080039252216227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.1103250622055363 0.8873508519358826 0.6088054010844317 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.2255344490234850 0.7799312323810662 0.6085151741732602 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.3398293081253841 0.6670961604583785 0.6067186450538442 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.4420597479649217 0.2226425882049664 0.6056999576961326 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.5563197817497866 0.1184116651733347 0.6061434189653404 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.6698579689669660 0.0082882169925822 0.6070600040911160 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.4454288767243635 0.5555190648387875 0.6082698304435027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.5612339081951560 0.4450839362632698 0.6063402572099144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.6638761728124116 0.3310395981197852 0.6057232864719230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.4428271160701685 0.8878916063888753 0.6067219046664598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.5547273571738058 0.7820939360462493 0.6053966371463705 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.6697777012690365 0.6735162770037703 0.6056712710201557 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.7837828284332429 0.2255924191389977 0.6068381361798257 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.8944684056619466 0.1136357708854093 0.6063909474802854 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.0006528759648799 0.0041504529225593 0.6072164029197742 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.7810678431481749 0.5523868364329122 0.6050371109317877 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.8883344928176785 0.4450786980377455 0.6054912656827990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.0050874389120934 0.3409582555137242 0.6069523531004536 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.7812652920577159 0.8902480283476267 0.6061751014544275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.8854847153766047 0.7786264950682633 0.6059383638898236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.0028679645988201 0.6653448901497568 0.6075281755057930 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1016153865408762 0.2136338303066473 0.4328106331777260 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9961121643968383 0.2248067741274182 0.3713100706931295 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1044245415797669 0.0988258137581975 0.3709025060087365 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2199523407978326 0.9961171103882237 0.3700887451026963 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1068309084036135 0.5546838877617194 0.4350181039980917 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.0010978570138319 0.5547949422916771 0.3709308887869287 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1015390414484629 0.4325008365780240 0.3689374264288483 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2194393270312368 0.3289593097151474 0.3690067459751581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1139673452456050 0.8824122884724431 0.4339391663297837 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9963003651644871 0.8910405834918430 0.3695785727385713 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1048484252844951 0.7686445607529078 0.3715228224919385 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2255930541964191 0.6610926070422517 0.3701024676620267 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4384318368299054 0.2156669165460521 0.4352968224222469 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3237388560764268 0.2192379130343768 0.3706164622743726 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4467774508407388 0.1014725690337670 0.3723033753589100 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5577206361631064 0.0075738256853163 0.3702448190478481 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4365898678111244 0.5495348424846639 0.4348089782427402 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3285174488635339 0.5522517386992333 0.3707010538803563 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4384088187537394 0.4314282374659019 0.3715395492328018 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5510128380667524 0.3298901201710966 0.3694642353199801 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4395687918674034 0.8895577023646704 0.4339858445798011 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3245651852792105 0.8841744166844756 0.3703291892146799 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4391053190087906 0.7694034521499751 0.3724784603253566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5577788988894935 0.6632124459462281 0.3698474212450173 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7791958360390099 0.2237478168679489 0.4354736377992854 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6701305952890079 0.2267396323197950 0.3717416691867287 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7700817076422964 0.1012960943636899 0.3726009199407826 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8935549800957212 0.0049732689324673 0.3718927952419026 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7743043100542495 0.5591082744255614 0.4350418555027376 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6570802286668784 0.5554230691010867 0.3709727949887924 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7752384299493622 0.4419504752648855 0.3708226200773449 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8960262043172285 0.3408130430647299 0.3688537868565150 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7737292290802336 0.8807951846662846 0.4337230502701675 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6637592525992844 0.8934478379569739 0.3708860542011510 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7733907952825687 0.7758485874774201 0.3716809023709457 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8967999766970404 0.6688701719966491 0.3726675598662064 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.2258835029007780 0.2270743842445199 0.5672531090362066 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.1131437905803083 0.2304897001263469 0.6278590264606907 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.2254691722507906 0.1128151148831563 0.6281098397574426 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.3367114679052847 0.0095414259007828 0.6274024546962257 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.2217379228713860 0.5564599202975284 0.5651535259678648 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.1055585837229980 0.5514881096062263 0.6301599157327274 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.2209467934966272 0.4436104426540894 0.6277476505555678 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.3347956635475092 0.3356868106907061 0.6287862343539907 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.2214469967509184 0.8919236821165794 0.5646912396476601 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.1007883135426206 0.8866607174488286 0.6300918590124450 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.2190448912156176 0.7713546362173856 0.6275868694713327 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.3389366313199392 0.6675942091978642 0.6295216701728389 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.5627068509703691 0.2272108599949736 0.5650413777286059 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.4372745043972367 0.2239624597462833 0.6308228875644759 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.5505233772434405 0.1037425261083997 0.6309385174930068 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.6678390046792161 0.9995293504800272 0.6298763229639335 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.5587736156634321 0.5604919751989876 0.5675933634696370 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.4481768314512412 0.5640725711588433 0.6279978116666648 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.5594827219882271 0.4408489339184247 0.6302196821065170 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.6657730632295528 0.3368959195012780 0.6274544146688471 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.5619105419497004 0.8937603741443935 0.5663025494194751 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.4347637001912477 0.8864178067696450 0.6291883059960497 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.5529994408244200 0.7768460293408129 0.6303346772093659 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.6726821956410719 0.6703669831836307 0.6301100950200079 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.8923667476881220 0.2259579503294782 0.5662806570974701 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.7822982241043812 0.2314091796231294 0.6281434793386531 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.8876917213988418 0.1103050408019005 0.6280847984725095 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.0115490567166243 0.0087391926243815 0.6282109250132697 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.8844027846293767 0.5550847345097100 0.5676320891089197 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.7745451204643681 0.5532282957425554 0.6280172599420495 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.8978084387763910 0.4469224114669705 0.6305797865561478 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.0062640212684559 0.3360890808847612 0.6301624841971015 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.8873107663750843 0.8979676671572441 0.5648350468349687 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.7736796916253738 0.8870646127419144 0.6288892101249820 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.8946642969614879 0.7744802209856951 0.6303382729248097 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.0064753300442393 0.6710139100020862 0.6287187265737786 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9948245181130799 0.9934783034939322 0.4600587098870310 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2211868459874257 0.1156565211733294 0.4603797084572255 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9971070673711633 0.3322609477909758 0.4615811524464676 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2235466417208473 0.4400458209988241 0.4612260098782198 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9964278200948583 0.6580357044819669 0.4590850310078527 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2157941285325108 0.7762804166793442 0.4616338780528056 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3292805441115821 0.0026971988093353 0.4615706841704751 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5594844754955819 0.1133107325543079 0.4591358117706184 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3323670115678751 0.3364321086218744 0.4590779914983903 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5479923995957329 0.4398714662425874 0.4591995503429769 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3277080219754086 0.6583633943540318 0.4594861000578356 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5490137690881607 0.7709630124296141 0.4582498678571783 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6618521421763791 0.9952697263558589 0.4587090663139613 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8821936548633001 0.1042059992851781 0.4598692950637602 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6680779362385062 0.3319678113834018 0.4607026002344131 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8868579231706726 0.4440381562914171 0.4617033286595876 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6698970277510697 0.6635977379728744 0.4607593949101164 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8930575017845140 0.7785235738676881 0.4599817130043378 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.1082608672208119 0.9982124361835782 0.5412850951192314 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.3322712150279127 0.1134365332220225 0.5408439730023443 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.1083279648276461 0.3367964386996588 0.5385852524967762 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.3360283963079674 0.4530649865930957 0.5385910090989222 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.1056547460211809 0.6629796657178056 0.5399005383983365 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.3329992793520227 0.7783207654999424 0.5398880214902687 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.4414480453252967 0.0060095517249922 0.5407948638486045 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.6610271806001532 0.1094086196416788 0.5386508954304002 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.4459719474464200 0.3373756750115113 0.5405720294811214 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.6688654688459584 0.4479886111063924 0.5386191619044950 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.4517389104720160 0.6760472076415625 0.5399513103726152 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.6709475662180241 0.7816335692932547 0.5414936035887005 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.7775354311785687 0.9962550170592878 0.5411271246720291 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.9983880104495941 0.1181382737117161 0.5380545230173406 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.7810097177570817 0.3303530178823985 0.5410590823488153 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.0066982408035381 0.4489819982004981 0.5414849873951297 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.7849279188295698 0.6742685221772622 0.5385269935832310 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.9987712211796466 0.7801511907863040 0.5395236640697358 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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