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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 0.0034555380747643 0.0038546503990869 0.4034744995980243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1142995276004400 0.2234634478233957 0.4002786557265002 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2132360300625381 0.1076337908801713 0.4021959646631433 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9992313877395481 0.3415877225220545 0.4032878041959308 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1116693318372059 0.5579143332591684 0.4003748097678420 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2213201467270580 0.4510235705198659 0.4038459058794795 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9935601357274373 0.6619351765532571 0.4035222314962194 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1131984993570730 0.8967305862805917 0.4015926664076019 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2252367929678878 0.7781773011296402 0.4025885417919235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3305563656865280 0.0048670403180691 0.4030201879687689 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4391013176778429 0.2174221904017805 0.3997843192294494 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5588464983189277 0.1160928877010439 0.4021163175524557 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3323595423473719 0.3355268745092762 0.4002862603545466 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4343924231484627 0.5505092949892469 0.3989823827981624 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5539833657564256 0.4526445998676074 0.4001359105265779 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3256181348886534 0.6688422134697485 0.4032253549705158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4438600059198375 0.8864026479402858 0.3986765952686989 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5487461741890020 0.7754273712501346 0.4003700339441096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6688675541402764 0.0028821415420331 0.4003254585703982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7801680539289424 0.2249873632219823 0.4014022366542354 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8815195057743457 0.1097069207491467 0.4028559394496536 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6642756612666223 0.3315681719554904 0.4016028861132153 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7694051787060481 0.5545790060487148 0.3988864602549186 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8812725116433214 0.4417773969735840 0.4005126998622954 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6686951607471741 0.6747510890903748 0.4035650571739998 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7823484965541598 0.8953338719285825 0.4013263156987019 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8931874472776813 0.7828804807845738 0.4009052693129504 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.0034087122577068 0.6661363467544817 0.5989563480734351 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.1168629815929578 0.8907798482142306 0.5984964308439775 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.2203462065931454 0.7782983541512820 0.5967227676038916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.9958625707726532 0.9959532516496978 0.5961307118082519 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.1198312728015179 0.2252398936379952 0.6010512224983736 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.2258491659377539 0.1038326021137169 0.5989399605331911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.0024369159694069 0.3376677331441707 0.5972277361940300 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.1142665180786680 0.5509031076986648 0.6007933503809911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.2143362370132290 0.4355701960071980 0.5966628829749498 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.3282467033898089 0.6605412404249315 0.5998136773116134 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.4493921733565915 0.8851716478764435 0.5987769258602542 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.5592391957605948 0.7714643198922639 0.5978142484856412 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.3426660246445786 0.0052918295816352 0.5985846893444908 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.4491876868878726 0.2207411319334804 0.6014575236161069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.5500264907958127 0.1050262140385347 0.5964849826032353 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.3375817937737638 0.3289078581994371 0.5968088769343649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.4502383264758598 0.5495860799473580 0.6010571225524999 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.5514590245010755 0.4387689433089473 0.5978237401766119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.6637279084043676 0.6668827406316610 0.5998191923834364 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.7728798552517272 0.8859189756557440 0.5986334532965195 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.8928503032284163 0.7690635938489849 0.5991594081873279 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.6716592826270770 0.0016118736168725 0.5974726592821866 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.7829231510643347 0.2239205722402463 0.6002598945154929 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.8916902316855783 0.1073009809792593 0.5981502713967000 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.6692229654702129 0.3332170180013368 0.5970384040201078 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.7796751667225317 0.5499945632487756 0.6013638986021419 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.8941006110870003 0.4467836384325437 0.5961994116518535 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9924956315218550 0.2244389054730029 0.3903719260774282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1138362572782583 0.1124494224750149 0.3905306294583163 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2282838339643835 0.0062108100886861 0.3898505388791573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9939760260798040 0.5581519948239965 0.3885188747727520 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1083983594930488 0.4400817913194029 0.3901513352681983 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2183230528147005 0.3381561153544483 0.3882422146052399 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9961833112793824 0.8919283203881816 0.3905300150151878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1162369116120646 0.7810194662557429 0.3893230275074249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2124263543639264 0.6640953455500053 0.3891561110584486 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3269605484034691 0.2272322474092396 0.3900757315709194 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4390410661626031 0.1160281596028527 0.3880424579298407 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5518561138145281 0.0039079094555408 0.3878200520184341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3291661269026768 0.5635364013525797 0.3878118952281740 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4376292976414297 0.4447798549284614 0.3916940246880269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5495121390023898 0.3329922652866658 0.3914739904772689 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3315644267964782 0.8956473571864916 0.3885486030596739 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4452325276447370 0.7793847803280641 0.3887080471585102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5477990528226596 0.6650194282170725 0.3877716210916946 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6671897874341810 0.2293366430320139 0.3906348242506967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7774715612829982 0.1067163731074457 0.3877415836964737 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8843310248982929 0.9972697936283773 0.3901044878821691 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6649232746428716 0.5553697151675794 0.3893257819247793 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7764317312241430 0.4414590816488362 0.3903241712761862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8912099059382034 0.3313808277519721 0.3888146308626885 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6603773336038324 0.8855470088930215 0.3882049660785982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7770361704943909 0.7755495636561146 0.3909775553565408 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8901679651174838 0.6660747905616267 0.3877640749717714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.0046773860113902 0.8865486874281772 0.6101829096629582 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.1098845720542707 0.7753646831304430 0.6098610136932183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.2266880366908820 0.6709992632755609 0.6111500010153698 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.9966888323233426 0.2185880050177531 0.6115563197241507 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.1132864670092474 0.1128064767429454 0.6087952514309712 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.2201416949400824 0.9915986395135714 0.6092600640000597 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.9967504532724833 0.5567235652172702 0.6103173509435514 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.1157518815907924 0.4388965703990668 0.6100876960089290 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.2218509103161883 0.3254726259800792 0.6108984524858826 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.3376806528459965 0.8847283653768201 0.6116030694044347 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.4394396178959870 0.7686328212492052 0.6117948489375893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.5577145226934215 0.6626171717386734 0.6116914373092456 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.3374467269459866 0.2177671964610466 0.6096782435505059 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.4475962227672113 0.1142525744157038 0.6103179261351144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.5616321514190212 0.0000637708655562 0.6102973074074424 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.3302753761582595 0.5513233901382317 0.6083278206416460 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.4520397033215948 0.4474800104429381 0.6112449519321601 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.5534996709274574 0.3258718918119066 0.6109021874700987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.6730877744616839 0.8902079611541066 0.6084650317042616 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.7840116818181435 0.7728064242964214 0.6111222987562349 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.8923594262960594 0.6619041349819667 0.6084413172586474 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.6749070787149650 0.2267584214359288 0.6085634328699014 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.7715130587111410 0.1036648625874304 0.6096336086421139 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.8935529788832537 0.9944982376467900 0.6106538030822007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.6686246080262549 0.5549330180061322 0.6113795460275273 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.7774939534276947 0.4483984389818762 0.6086561282835603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.8927248297327967 0.3254927536554614 0.6120228278649812 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1033242987211444 0.2177533580347182 0.4314350317234658 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9887346188668399 0.2179809494296019 0.3689252463874847 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1019674920922268 0.1052091756209679 0.3664017836963150 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2223723364026799 0.0118687923325002 0.3676461797190910 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1017367520417530 0.5527906455253428 0.4297483759012857 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9963306776299832 0.5611268877326635 0.3684682083788022 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1094331415332831 0.4407753197083195 0.3694387250307883 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2283931025330560 0.3372827374216955 0.3659588205550042 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1056826050139120 0.8849277035281781 0.4319678467195808 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9987102758920867 0.8964262812403693 0.3662653873723862 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1004677118322627 0.7690319350730593 0.3664236494829204 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2231786068541533 0.6712482145252001 0.3655721932896890 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4481876131089444 0.2233276344616140 0.4291138921524643 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3229241737576429 0.2239887779752567 0.3664266315153087 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4433521080152144 0.1108818718703496 0.3681233290095367 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5649832171806296 0.0122497629003643 0.3663758577137706 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4417616368656979 0.5525017743887340 0.4320128422730860 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3233851424897021 0.5548010991374989 0.3663474242043634 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4395781419437037 0.4483542518167101 0.3695616171637829 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5550857433507047 0.3376203375306150 0.3673986259833936 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4350309759289277 0.8854890232517829 0.4291936271265817 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3216237018918300 0.8845088628514646 0.3684539828466465 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4495771818245903 0.7793869654098206 0.3664774029546484 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5543509151256963 0.6675764599333343 0.3672284229500367 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7755680947845797 0.2292400140109433 0.4286079676858513 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6649884915703876 0.2287678960535349 0.3666047034833104 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7677937828233110 0.1048906030842171 0.3688382929021852 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8918392827206860 0.9986066956462230 0.3668527189495427 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7816813208598630 0.5597828614849009 0.4304370927662706 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6598979482738339 0.5594601079433803 0.3689564258990514 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7697841695190534 0.4372002545443487 0.3687632353490353 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8931012546133985 0.3407521251165123 0.3669751408384526 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7794435187060982 0.8910983914042655 0.4295335128124159 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6645793137946104 0.8862067950628665 0.3662532915807099 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7753292922103454 0.7724539192956352 0.3657708315628155 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8953656335742320 0.6752951263155488 0.3692123960622740 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.1089884170330244 0.8849168293189004 0.5681438930497588 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.9972770783607763 0.8813535088603409 0.6307811799054958 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.1128809165810666 0.7708526791745880 0.6313288249899561 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.2324924752393359 0.6723067728498356 0.6341171479378577 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.1150107181323494 0.2268281223085166 0.5708102526416972 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.9919825539560923 0.2150357001517191 0.6341361714008249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.1217485542928234 0.1123835465431662 0.6304858154980625 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.2329928221942831 0.0081725117197628 0.6305982955506098 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.1106007097633873 0.5552160726411197 0.5682556933871715 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.0013789544077816 0.5520224928565090 0.6324881458783294 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.1139692502384802 0.4438387319465248 0.6311176602361965 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.2308901773335785 0.3356873980544375 0.6334113215852775 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.4449164297757969 0.8933937183898512 0.5685328669196591 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.3292071587012380 0.8829860423560832 0.6328132189088361 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.4463281530784630 0.7772341957760965 0.6327744912192429 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.5664001611655602 0.6739444755612841 0.6343002989321699 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.4456234256337305 0.2245974925432830 0.5689874819988273 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.3263557796128055 0.2184770439969813 0.6332387298264114 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.4515028160842303 0.1047856342793669 0.6308654906929986 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.5568350486204958 0.9983439459391320 0.6313179155174998 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.4449652465036492 0.5588725108266002 0.5689602354852510 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.3263418022575532 0.5483408818975336 0.6329420196897287 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.4473898760814791 0.4412589315739590 0.6318575172157648 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.5556998370790937 0.3295032542068181 0.6307800086559247 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.7797031890701007 0.8876649767275792 0.5705660980837909 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.6699974077898555 0.8866808815742120 0.6329220537434382 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.7751641016359003 0.7656588584549745 0.6333726281223615 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.8879789804569492 0.6617985231964639 0.6323232614852913 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.7774387185733215 0.2163475346513650 0.5697273083246135 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.6662613332791169 0.2266747505827593 0.6321609219558532 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.7765166290036828 0.1020837584384087 0.6334938261752086 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.8944537135593289 0.9956881298876729 0.6308097851106100 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.7847705069683608 0.5581703204316247 0.5697740093367120 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.6740130663474222 0.5601570640251808 0.6306231327090973 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.7802097388761635 0.4337411073025896 0.6304410956130504 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.8953110236398649 0.3394781563233221 0.6311450580785045 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9925526749622134 0.9955099978479938 0.4550520923769384 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2228574090483864 0.1060917119557634 0.4583113841383610 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9962416388563869 0.3339860481438517 0.4561546507407324 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2167426382565207 0.4471379847899112 0.4586977190759768 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9966701413776458 0.6707025083302237 0.4558741283596767 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2273104371173037 0.7843287383486072 0.4569025613407647 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3320850241791797 0.0014821906548029 0.4579571448864616 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5526632736265162 0.1074040105918509 0.4574123727081850 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3229793194953625 0.3281604502716334 0.4583456126567851 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5573498004320624 0.4457968136909941 0.4557267288111727 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3243111014818063 0.6634182093954730 0.4577818334937620 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5496572094934569 0.7786765878125229 0.4586112593872619 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6670744857723385 0.0003637740049138 0.4583007364461578 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8861757994363437 0.1109449158683526 0.4570507999846311 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6677694299639337 0.3378045427052854 0.4582085287457127 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8875184078229367 0.4480229614475466 0.4566870910404170 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6626827559146478 0.6745376528215904 0.4569015336180268 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8949976538143057 0.7861447281830745 0.4581736362643229 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.9996950799851259 0.6649842101683409 0.5434679105891461 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.2210297809083485 0.7693546736170414 0.5419473585019817 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.0065719828907309 0.0027101902637920 0.5419232036175825 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.2205401016621170 0.1115797121276407 0.5446650998427097 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.0042549859901366 0.3373463028828326 0.5443385665477301 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.2237060883577895 0.4475843833240296 0.5420701089887509 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.3333444682342272 0.6651959788749474 0.5422234634894181 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.5602898546144603 0.7758355627491692 0.5430947296106479 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.3337615241876256 0.9966802410640878 0.5442971567204793 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.5508953057344872 0.1039214828725780 0.5422515212829428 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.3279442972164669 0.3250473844977507 0.5445544131957378 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.5518598285346757 0.4398318457345047 0.5420996040231340 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.6620559272794234 0.6591475516643498 0.5429821258771214 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.8929956202284746 0.7716247784820280 0.5432713664530042 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.6746303055069457 0.0017638794621086 0.5415361982031164 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.8858570412302000 0.1044377321456732 0.5424903332327604 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.6630500883832849 0.3295082129376907 0.5419637960736187 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.8939187328834853 0.4480582922099299 0.5448925929677774 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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