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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 0.9957587618461264 0.0085483064285729 0.4042643368542089 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1104758512341766 0.2228277210910665 0.4026642129231002 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2212599018404875 0.1138840392955800 0.4035295034635196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9931799166051314 0.3344455159424193 0.4041891346114713 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1124009557903987 0.5579387526949512 0.4018822403427886 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2254303931067415 0.4466081493795778 0.4011316498687550 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0062367302238395 0.6740914654455892 0.4047091713645055 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1041444291839895 0.8864164929486823 0.4029535112009059 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2260320853458914 0.7870326847003088 0.4046601880825572 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3308172230508295 0.0068531346256538 0.4038629573283117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4421944065674414 0.2312694837332670 0.4005484611698344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5625020189697941 0.1182612127532747 0.4020578302282007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3338568690643911 0.3314193627006239 0.4012085614459546 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4423822967731403 0.5569476363088569 0.4003329787339229 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5462631083006881 0.4401401510851392 0.4022534909509746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3272673674378488 0.6697322687920443 0.4017676421869020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4483383525293325 0.8928580350937459 0.4004528601160777 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5568270395992683 0.7816048000535152 0.4039361790547374 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6652220266197290 0.0055641349447301 0.4026253600238808 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7727164925721854 0.2234488953970033 0.4014638455283548 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8927411281065417 0.1177985085304195 0.4037621434830053 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6606420306317983 0.3289319692950455 0.4016569918890645 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7806833578412846 0.5544261195516551 0.4002324968594144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8938543469031347 0.4527150052962597 0.4011289540747666 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6584176437331987 0.6662365937833800 0.4047243800310660 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7747916737950483 0.8961855788354951 0.4028151433072528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8845745563826446 0.7750025210975734 0.4014949730853117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.3379912994045685 0.9917477004597169 0.5963335032738919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.4421742970855877 0.2207598303781309 0.5982576683417059 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.5629193916466039 0.1142162264580113 0.5969517514829836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.3328591047200017 0.3308493516686852 0.5972219221521143 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.4408224392699424 0.5488500370445846 0.5985322801892138 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.5568764964484298 0.4430366239135926 0.5978249515623090 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.3398241336554829 0.6697440059822704 0.5974543208563695 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.4420782552799881 0.8804016597621287 0.5975753990691790 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.5526021043355660 0.7773937943251409 0.5957007257241772 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.6705003009975915 0.0039364483163220 0.5966227256150836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.7724969548550780 0.2127921972650246 0.5981038366558926 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.8981360052699364 0.1144397019220250 0.5977252401464423 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.6740269088571085 0.3362170080455653 0.5953102462485108 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.7798288216809712 0.5554896429259890 0.5969342047620390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.8913427397295776 0.4485579083705305 0.5982283027444367 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.6770609716908393 0.6703455053075326 0.5969612974461768 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.7758342174020868 0.8825462931978346 0.5982651283726779 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.8882500845426465 0.7762072687767751 0.5984457095766731 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.0013428716641853 0.9910933888848354 0.5980254055553570 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.1162682273440753 0.2234579419385007 0.5969308888877963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.2250156615550842 0.1040155020903440 0.5958243826850190 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.9980038825742542 0.3303033905504144 0.5963757431898791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.1158241251206258 0.5542289268966142 0.5981604840388084 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.2246855272868949 0.4360307659227441 0.5959708951757114 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.0046745799104731 0.6677686984234187 0.5952032057164314 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.1120066959891494 0.8909732736214051 0.5977997200316537 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.2241131692137416 0.7794542474225716 0.5961129069129848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9959937156272077 0.2205598443974600 0.3886800933751726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1043235395652513 0.1112161145946296 0.3910497311819137 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2264818907153935 0.0032937378181467 0.3911807809154844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9953516277993768 0.5530562201027260 0.3924943582285565 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1161817511164167 0.4503667708314810 0.3920972620511865 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2279542722127977 0.3381141255124112 0.3892954337527375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9954174821522344 0.8855349588045642 0.3923718452651415 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1137159434569450 0.7849418229715812 0.3896718247181903 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2145549732287332 0.6636367592223488 0.3896966531415165 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3301524655128529 0.2190337646744893 0.3901612686060187 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4440358774808021 0.1152868835444309 0.3922568025867607 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5530548453959350 0.0006199956558888 0.3904023968420000 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3264684536912849 0.5601104185920012 0.3887528127571457 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4388254569497932 0.4418778100376134 0.3903695725085777 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5610706706439189 0.3393393661105725 0.3903762448619761 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3241256739229726 0.8842779554337989 0.3903768799465981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4482130175851615 0.7784734403061135 0.3895339344452411 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5568410988616747 0.6663489759851297 0.3918431856064328 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6584604686242789 0.2196992951729558 0.3904131142849981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7691537851287327 0.1063982913078807 0.3892047656415826 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8937424493175598 0.0061036107828695 0.3904138015386219 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6593448142497669 0.5564394068634497 0.3898065489998118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7776951043177500 0.4460164257799753 0.3901999701872521 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8905590371296450 0.3327322768224135 0.3924790420308180 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6696975998728422 0.8917039836050337 0.3910574526027717 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7749064163776538 0.7865717733771338 0.3895624989760496 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8852559826041955 0.6747943124696540 0.3923662538045118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.3374255856077329 0.2190281200093670 0.6082963886494287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.4466563536031932 0.1084999580479862 0.6091293857989940 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.5489444888001958 0.9928946382510890 0.6111567068300708 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.3292791096344133 0.5522027276010639 0.6081349924903494 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.4392121790876746 0.4398894783583840 0.6105739930701999 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.5539835442628479 0.3306946585296480 0.6080521449097831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.3302633304461417 0.8907068087338534 0.6073836112134340 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.4516426000963565 0.7759091800534484 0.6096371691795628 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.5574319031954279 0.6592106953581326 0.6109490792107206 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.6704092108250344 0.2266980317288206 0.6091250174499951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.7749349799981869 0.1096718526244191 0.6085559822391193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.8902385744344360 0.9975683227859122 0.6090860489955109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.6600054789407824 0.5464174452083217 0.6087190034898582 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.7752474053713974 0.4426042482902576 0.6103973026850354 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.8924176600634240 0.3380448300376244 0.6098002965417276 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.6753140485560755 0.8933901649073684 0.6092449271666286 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.7854853344661156 0.7807180216877603 0.6082441729637229 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.8886631080137770 0.6690084590370793 0.6077088288117528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.9972706228677723 0.2188086533989805 0.6110035688418295 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.1090223222221882 0.1111161060807385 0.6102281954963321 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.2192376699532809 0.9995273364468495 0.6090187531551604 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.0005625485662635 0.5536471865325028 0.6079583863876984 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.1051123680328615 0.4361095273426210 0.6105277152778832 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.2172136794726679 0.3295008022193670 0.6089214140125935 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.0077160189393603 0.8890821074015425 0.6082886118309037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.1070330969016055 0.7715788441400627 0.6088967166195393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.2240468674615574 0.6684492420716521 0.6084560785766133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1015181783231759 0.2204851703007342 0.4307246569037498 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9946913732774060 0.2222872048524168 0.3698972553009443 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1072367540163075 0.1031128761519070 0.3701888229746881 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2293812787966751 0.0049220684739626 0.3670355948380685 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1085105703354241 0.5632436472353290 0.4296442488028775 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9975258080815954 0.5649693844011480 0.3683324952151517 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1130675633296754 0.4393693548886672 0.3678981277976618 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2296369791935564 0.3450175526116849 0.3673538889315678 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1057016210281817 0.8880429427182589 0.4301482615061963 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9913354944341592 0.8864434010427972 0.3694522022924150 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1130124368544434 0.7787206151935900 0.3695642245200581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2243768164554538 0.6685910773587580 0.3676007496281215 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4351936317242188 0.2212466350162625 0.4299394465713180 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3351195384118645 0.2306718458754771 0.3694655582967645 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4477818774310599 0.1101454891845495 0.3671760297328045 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5604551639076623 0.0025532543482346 0.3673169069996485 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4387949143451408 0.5511838863286018 0.4294849564239401 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3287975865871061 0.5571442485046096 0.3670442138445656 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4368002873023652 0.4428217784642771 0.3675933616250728 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5626322122270431 0.3445915373791321 0.3700342364617044 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4439702000701118 0.8979136168114199 0.4327017005320684 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3299619866230177 0.8927873435201796 0.3671188154293496 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4488196358052403 0.7775254973428440 0.3693767440145674 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5633361402159749 0.6743704151130050 0.3703328674241413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7739997965397011 0.2226563396488411 0.4294708354158030 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6621445879218387 0.2252836009932278 0.3702439108851528 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7708064485143670 0.1080484990370098 0.3680867681927783 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8867632761337050 0.9998025667130686 0.3689039243687771 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7755379251780465 0.5526430935020303 0.4314732173835110 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6607662236179960 0.5577973821431143 0.3666602821926690 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7721172599084158 0.4461004237233813 0.3691525304154246 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8968502738610206 0.3386875247796275 0.3686244944712937 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7817300097681704 0.8904272922795842 0.4303047041442714 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6620207530937084 0.8951642294760683 0.3694721706507490 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7793504746890704 0.7833773925147426 0.3679021622741628 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8954474978422641 0.6700387788194695 0.3671919423445728 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.4500184913727757 0.2235428826455992 0.5667264523173544 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.3290899404040183 0.2186562844922574 0.6327685085363350 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.4414657581302081 0.1019511021622164 0.6320191575561921 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.5566328189312884 0.0053654542657772 0.6317643388265521 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.4382953036690591 0.5478273460890397 0.5680461685969285 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.3320314668487082 0.5482568935546930 0.6315178305740259 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.4449952370780862 0.4397206928823865 0.6298972897441253 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.5660305482891517 0.3342353924672019 0.6326085675631891 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.4409188716107081 0.8883611794329076 0.5690604267508235 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.3279684297597890 0.8805595351525701 0.6323216639574221 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.4456095975389900 0.7679061837820461 0.6311057605785307 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.5564630238371597 0.6653503741514043 0.6316876739541391 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.7838829693278044 0.2184511135201803 0.5669432832992141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.6645357229739175 0.2260343475343277 0.6330373897867179 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.7727840349154511 0.0987702822520811 0.6298465229278646 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.8913121279998946 0.0073341737965102 0.6304505841171916 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.7840696427557634 0.5551154761557554 0.5696195943831827 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.6682618698148503 0.5548280162171091 0.6312007999381919 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.7823247156014713 0.4333639457741540 0.6331602241164593 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.8929710960590936 0.3367953489199463 0.6323879872072827 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.7828646572395407 0.8826265034546295 0.5695903506999069 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.6662105543731507 0.8923840996087222 0.6317021098567124 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.7788392540577178 0.7690356113861423 0.6333746974624763 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.8855212747709523 0.6624975384819235 0.6332125477277653 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.1156841325258030 0.2191057608093477 0.5693747717297141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.9973556007418285 0.2257909705903222 0.6322863658802798 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.1149707863489757 0.1001335929113626 0.6326528818849737 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.2238295724243207 0.9966419724453008 0.6307572715623920 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.1135680348841185 0.5553067458424710 0.5676058533103201 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.0050433076147716 0.5575023425212652 0.6297451602996551 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.1106634456374981 0.4418545891307490 0.6328171777697394 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.2273206554536915 0.3369053662738567 0.6334197889617195 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.1107909541150070 0.8835684959406526 0.5703352282716077 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.9945705646561580 0.8823087892530571 0.6314267050741675 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.1082185485238174 0.7708449929679013 0.6298808898967682 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.2207290795847134 0.6653956820346297 0.6301988594561370 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0002155930870275 0.0007993790355279 0.4579524057199061 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2171836708529025 0.1159010259661222 0.4560948310586425 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0026181331562339 0.3393203680051390 0.4574716326665522 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2173438188813949 0.4417528663911925 0.4559425394287169 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9963815166859150 0.6706556869793574 0.4560073621533764 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2246435702327481 0.7774807876609779 0.4564928669868091 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3329376203594268 0.9999730599854730 0.4583954861582611 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5516870616096144 0.1112826803228078 0.4583365588565156 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3274472199737977 0.3373318402705504 0.4567341393359691 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5535358023338638 0.4401876728892497 0.4595354221776189 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3255430458515575 0.6672854263830246 0.4565483309134587 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5480356527886997 0.7784648427909409 0.4587649717818172 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6716775727277552 0.0056879460768915 0.4564806910088557 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8838618281779479 0.1101419182907616 0.4557806253640411 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6691605030993026 0.3353274439268175 0.4587411030412046 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8898395040367603 0.4406553771981880 0.4566436857477843 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6609029390907550 0.6626774693084710 0.4579650777535659 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8889239731349858 0.7873448580521659 0.4577472191817761 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.3353532628443532 0.9914803328495165 0.5438102427148598 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.5580355774379893 0.1064845346310747 0.5432871833763230 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.3351991412920494 0.3290106225245754 0.5418816487899892 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.5560750561429837 0.4403957305153190 0.5419812961272396 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.3359940993916666 0.6573220290505496 0.5430278713850132 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.5575653257412483 0.7771102986418246 0.5438630095583831 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.6714208231089591 0.9958612681921669 0.5432324073984063 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.8819273336263133 0.1037324149156009 0.5432267500112694 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.6604668451846142 0.3262644943953371 0.5409429572894093 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.8850255326399465 0.4360237281174873 0.5405774645644483 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.6688912796996090 0.6653818848092318 0.5431137929416956 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.8981736219644330 0.7823283820433096 0.5405520821179238 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.0078715941993596 0.0045709661959110 0.5416995126156597 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.2294245789773698 0.1114130201556049 0.5435707516577422 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.9996510436817647 0.3347356529755572 0.5431672331053993 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.2242142448619427 0.4478834747717745 0.5417914772659193 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.9993491083370762 0.6606444684994494 0.5438274629584101 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.2183987949054482 0.7714923333830878 0.5441643642456460 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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