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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 0.9966575817455260 0.0018342206555512 0.4054742354329063 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1067706958241341 0.2166289877780849 0.4052588713997086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2188949291288265 0.1111704175706286 0.4058247535129656 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9994105803360551 0.3246564579101507 0.4070717411086565 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1124016326780126 0.5480206249954614 0.4025368233205580 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2238519063511566 0.4389819764519634 0.4059769646934366 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9957191327350596 0.6593568412258559 0.4047177266915293 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1139439537771502 0.8856855134854901 0.4027789626919842 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2158753791083602 0.7779967959330946 0.4055448007963831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3281645907355700 0.9946502507312227 0.4065760461478418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4492917065747861 0.2271583874106644 0.4031874847570292 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5536213465449932 0.1131527108836040 0.4039244258698359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3363551001266627 0.3318783175114848 0.4063275900616736 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4426252275018782 0.5591669435952540 0.4048459588581917 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5609061637018449 0.4458291901111159 0.4037157675883796 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3277276919641868 0.6579850735218566 0.4039233974493051 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4470286658606857 0.8830762952074489 0.4039304753788241 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5561340981505627 0.7694854419218562 0.4062744131946243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6657894977417669 0.9921630160581684 0.4063954886257479 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7724146052668474 0.2232832412057399 0.4043877718361108 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8854062360008760 0.1031843413363079 0.4051355402468422 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6657129482390368 0.3382263846802918 0.4065678238042492 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7797798660364037 0.5526564483391310 0.4018766786517285 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8798298861965623 0.4388882811874079 0.4059372218289443 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6693983898182091 0.6661141368414715 0.4051738940458368 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7810608311101508 0.8932364031861378 0.4043172651082590 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8833131864496172 0.7719585409642492 0.4060347443601250 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.1185630572430117 0.3374151915783579 0.5941251253585331 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.2261625855436196 0.5630868558733757 0.5946615933939614 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.3329754491583494 0.4485867761894842 0.5936373670671883 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.1078056350946410 0.6711790290128942 0.5937384306275212 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.2248978834221096 0.8940469289788787 0.5981442502052203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.3426122250955355 0.7861846018767897 0.5959629925705489 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.1133091860922977 0.9981168273283910 0.5951993302542963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.2219549310059639 0.2225649897399932 0.5980129541033330 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.3368216829724608 0.1177652130034780 0.5957424654152897 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.4399312036007318 0.3341130672529718 0.5935398867484345 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.5640194045759687 0.5626653075902820 0.5947311556101845 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.6680405478136853 0.4520816140234607 0.5963865977365451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.4427037354607706 0.6614003782113346 0.5932840433951992 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.5496858644843731 0.8847749580653560 0.5954432838665762 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.6625867061067278 0.7785025839673123 0.5966364644648156 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.4482961029232695 0.9960928936892748 0.5950735198481371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.5625729041086409 0.2281499606610215 0.5956817482131885 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.6615322112414698 0.1092649897945419 0.5949307360951260 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.7788795731062670 0.3336017570500840 0.5941815701941564 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.8964363483489093 0.5613445502925414 0.5961683624703358 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.9961875281230897 0.4416041115971328 0.5942590448856591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.7746038339840697 0.6656665399568020 0.5935126421288622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.8925101397544095 0.8897310951987668 0.5971661218748681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.0087179993305540 0.7837985474758967 0.5956818767445421 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.7775302495074643 0.9991353251470864 0.5941585919367171 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.8915822530595835 0.2269398620847473 0.5944913029263181 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.0083501854543499 0.1195504028709517 0.5945359461510749 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0044765496640214 0.2211168973298096 0.3919613766636689 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1112711575149036 0.1040459309314229 0.3936439304228791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2231665235992692 0.0002687458925246 0.3924808746059889 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9990890802958565 0.5553857586455238 0.3945674441271362 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1075969929414642 0.4476352644144805 0.3921967905323387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2204186255958896 0.3289999965560292 0.3915458811201646 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9977850116274471 0.8935840216815173 0.3924305158452481 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1088970311301260 0.7806215022608448 0.3920291772068142 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2201743855751193 0.6659827260605389 0.3929648310697153 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3326141130176929 0.2175213084897762 0.3936707061432080 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4417184698138668 0.1056921294511339 0.3936875239352144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5471831500864845 0.9921002796797102 0.3914663469706622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3301300035787110 0.5476939902913542 0.3921308909269048 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4413187754564459 0.4380585789147278 0.3912387482641097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5612010526104864 0.3337344138939611 0.3935143648188454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3363882717827951 0.8922086108628463 0.3917699013845417 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4448180053938618 0.7720270967585738 0.3912563008101445 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5529534642383989 0.6592142890597799 0.3938272618376836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6616347362042381 0.2253818493605891 0.3920800482293587 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7803267533480805 0.1065896322795579 0.3925469874864301 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8854876848745251 0.9984839365383585 0.3921277629305985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6658415884733385 0.5497767374276550 0.3936477771883731 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7766504185901779 0.4417497954997361 0.3923439886999704 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8804528814455997 0.3285961410904720 0.3926727473744437 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6661981008321370 0.8930151329753730 0.3934172898053652 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7801164116724619 0.7747736015933743 0.3945163014484446 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8844178663263036 0.6650880071779987 0.3916542738326972 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.1091767383452322 0.5547411480317770 0.6061952247059640 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.2317993276947496 0.4502330946759031 0.6058963018685657 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.3371032515847586 0.3302711966286473 0.6051137301621489 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.1153105856871580 0.8907206112771103 0.6061247459417959 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.2214901496102245 0.7722006991267665 0.6063662121965500 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.3369162990589956 0.6661977167712604 0.6077355085725665 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.1152684517821431 0.2203851119184349 0.6065674829637669 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.2294219027665617 0.1121876713982191 0.6079346011571621 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.3372211197188172 0.0047996225460466 0.6070786749118922 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.4436424479477082 0.5583834971276234 0.6070870736734225 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.5600518618796485 0.4438015154605824 0.6062242829726122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.6690143440259350 0.3397452947862329 0.6057411222831860 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.4488441560044910 0.8894812635257878 0.6055262681316942 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.5518748759289185 0.7730055124419782 0.6083604929561890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.6639514055081108 0.6641311200666165 0.6054419503806099 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.4441336398549660 0.2204919015703615 0.6065668299841845 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.5603180429285397 0.1102662042790182 0.6057585752688321 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.6638368425825240 0.0028953154404757 0.6070799415564242 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.7799347681144395 0.5565478719140026 0.6084537293175066 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.8842170391310256 0.4446858078291220 0.6071543368337280 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.0039344202476589 0.3286803416941111 0.6065052970846214 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.7821213014788374 0.8927248658984126 0.6083288785916745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.8858682721673792 0.7805395725064076 0.6075285545625495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.0002018552041806 0.6700777093391410 0.6072465765210481 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.7862059441522344 0.2300541081219592 0.6074828362467956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.8965178234922074 0.1154269331978892 0.6073902989967328 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.0054921623308748 0.0086862374436767 0.6089838306483872 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1019175335709433 0.2158438990032087 0.4350033973844639 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9989653378629200 0.2238708812752486 0.3709100894997971 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1111973403197433 0.1114092237848604 0.3726050294372232 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2305900280155873 0.0077789479639506 0.3702983233404306 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1130003333096799 0.5602017597528947 0.4320718336558053 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9983583310891617 0.5600335084157761 0.3688524531715430 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1160969225169046 0.4443564899137791 0.3700245229651329 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2194445560978739 0.3315487509833399 0.3693614378190411 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1072844990449102 0.8902209656101011 0.4328693140538567 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9959123546241372 0.8830458253625263 0.3715295341095857 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1132109760327623 0.7787325133323999 0.3699732387914119 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2277667943061046 0.6726531767088519 0.3724838263851347 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4484297694727875 0.2212337411997355 0.4319000552605338 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3274778516745238 0.2214260932947854 0.3710307799274477 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4406040797546799 0.1003174102364460 0.3721347409997546 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5550187931007962 0.0065266505250123 0.3704480846990937 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4481406833087003 0.5545283661378958 0.4317067584997997 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3254832222525836 0.5592878174165682 0.3718045482884259 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4441393287037410 0.4373862397137550 0.3692451559185592 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5575351333577399 0.3388480553341492 0.3688777951862979 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4413863107989547 0.8885395689781488 0.4354809819440621 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3292321013772717 0.8806493700806440 0.3711743508888669 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4422380945519681 0.7769435462191613 0.3694202533837331 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5513549814123863 0.6637546054752665 0.3723023240961025 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7843893601139795 0.2260016420468555 0.4343370955109867 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6671811672892007 0.2226034733017703 0.3700142083345970 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7766920046882336 0.1065291007924318 0.3693515473253010 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8899159395716978 0.0006283108256780 0.3711069750572406 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7715241073837859 0.5487090825378312 0.4348224133960681 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6629573608066331 0.5581144688918436 0.3699002165224208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7814593496802350 0.4396529340058865 0.3722714819597496 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8954901050129032 0.3393358338626458 0.3694400212028553 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7731797103379213 0.8823144725518423 0.4355502966457196 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6565995478747952 0.8879842879921681 0.3722021368838116 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7830239979648622 0.7771298220089399 0.3715408938549203 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8908124059828714 0.6639357732537390 0.3688217418799206 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.2205379681009779 0.5617092627729706 0.5672370488187993 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.1123492970196953 0.5577524389249833 0.6292297714344866 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.2186674781709570 0.4403999412931776 0.6289717154163007 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.3406362940675500 0.3374995953783772 0.6307774946370145 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.2186172637161438 0.8892831430055580 0.5662464508260316 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.1141727928587239 0.8930697935133912 0.6306671617616029 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.2249280785139643 0.7760825039732602 0.6274263866733858 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.3371004784618880 0.6784108083865625 0.6304092310447214 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.2267704973869134 0.2183128344685018 0.5672297285594076 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.1067139424534426 0.2203902320809549 0.6274567341696369 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.2191439280628032 0.1094005295997490 0.6286638775634611 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.3393726587410888 0.0045829525989738 0.6280075142042035 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.5551628687992941 0.5572381541231163 0.5654425326118725 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.4415410496268776 0.5525904150548941 0.6296872574563468 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.5520911484116856 0.4387846130707075 0.6279071456481066 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.6674845815501641 0.3315978606630724 0.6309043984205090 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.5524043751018817 0.8894839310644976 0.5671153187926815 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.4437132234944317 0.8875958689306646 0.6276184268552769 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.5555264317229054 0.7705713816606297 0.6309752440962785 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.6714836184154321 0.6739768089115211 0.6292880708777560 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.5518841478762765 0.2262307663550723 0.5654130451118984 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.4464553108420230 0.2294516966860039 0.6311423656324286 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.5617299246037797 0.1070857099571927 0.6301050863353409 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.6639870578337127 0.0004720073761571 0.6300197680635756 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.8917724866242884 0.5570974193435088 0.5656785331873371 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.7674385507069044 0.5525650621433343 0.6274250053071445 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.8967556647316233 0.4463785405074439 0.6292924954432233 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.0089414948686925 0.3411448587389531 0.6299125586547623 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.8975472735920529 0.8970636484694678 0.5677862064343773 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.7839903554545490 0.8966343804190525 0.6297359523104927 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.8943122987877916 0.7752054614391366 0.6277385508319905 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.0046317338809415 0.6729680257105768 0.6285775056409310 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.8971720268384620 0.2285920903932042 0.5664660339416506 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.7789220912354476 0.2208625798204477 0.6300803659702939 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.8935750506980973 0.1148189772074896 0.6311447324028682 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.0021769807129333 0.0052133451297747 0.6297428461435195 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0024440010517863 0.0042859985024968 0.4589976974873327 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2236408836556809 0.1040539424856245 0.4583949386154402 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9933564606561273 0.3322764397548650 0.4600625077289170 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2144063777139675 0.4424637545260893 0.4620025522337865 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9911288140910040 0.6587706549388003 0.4611926871946420 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2197359255890911 0.7810762316598202 0.4582562175614158 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3322539867719401 0.9993497891848656 0.4581612086493860 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5518304191236316 0.1099428484027178 0.4611410469291727 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3284413236063015 0.3299533917711352 0.4620111119967881 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5511336931018957 0.4393885275798081 0.4587736011003291 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3353142218490587 0.6617401325452824 0.4606733136568451 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5536901215052047 0.7776101966916820 0.4585924030780598 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6640350043633939 0.0041183488624792 0.4620499769451107 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8894837866960975 0.1063223565182074 0.4580994270406540 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6659463598665734 0.3246910706502027 0.4610795448915423 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8855430394932901 0.4368082124386101 0.4580636011853856 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6705876803312344 0.6698813137839817 0.4594056790329767 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8846438440435045 0.7770974142351132 0.4608472699339478 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.1133835447370008 0.3364265628134787 0.5382711054629757 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.3359545420643789 0.4501649927542316 0.5385436371839722 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.1104245983625199 0.6650003942004038 0.5417729825465587 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.3294117298600409 0.7751952075748916 0.5397548615258105 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.1130820982054479 0.0056692045483227 0.5417589212924715 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.3372567332791516 0.1185804321736444 0.5395566634760981 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.4490421200481085 0.3354104030606145 0.5409321203992744 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.6714633435507958 0.4429413253295342 0.5410998333881143 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.4480514162044145 0.6621116888876235 0.5417589131702265 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.6713932642207701 0.7803627535236886 0.5410957338790146 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.4386941856414177 0.9962230287000428 0.5406509379292040 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.6630687990010026 0.1114887353602250 0.5382677155633393 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.7843508096542454 0.3374515766930954 0.5402728200317718 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.9932743845868746 0.4394318101885836 0.5389082246712144 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.7758153775259834 0.6692199665596166 0.5418951540202900 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.9955559055243338 0.7758236524815315 0.5380455997958654 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.7743238993131127 0.9990954659807226 0.5399408776209552 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.0007474262526392 0.1161315478793733 0.5405174099731610 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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