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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 0.9924618440064741 0.9973522800172837 0.4062353635508927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1075412325382413 0.2172374388425972 0.4075697443365104 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2266577154955688 0.1111673579102997 0.4078149066131309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0017779752017336 0.3260578504965737 0.4075995918084163 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1161353537224929 0.5547893721643955 0.4067544702061983 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2239735708404741 0.4485100746013410 0.4085647553302608 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9986430565965507 0.6586346086138283 0.4069933008040856 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1095129816266440 0.8877420030102329 0.4072238815475771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2221375764951520 0.7821207910589810 0.4080166908338139 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3324254896968796 0.9970174975066879 0.4067390539622213 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4487439484649581 0.2248370429044489 0.4054769317017722 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5530536041311052 0.1156715738495429 0.4063151806999136 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3313993604386493 0.3298162979691243 0.4097610846275824 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4401092722854217 0.5582426070676281 0.4079800383872527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5559635372929450 0.4374243490673109 0.4093408535412676 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3401577030759128 0.6725596179091934 0.4100127087273750 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4354765222084024 0.8810037945502420 0.4052145907607712 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5590149413160651 0.7789243166254979 0.4089321492044932 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6723305749887393 0.0044330293081507 0.4070675590909758 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7797139885063877 0.2269450008193118 0.4052559155555907 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8852625171296700 0.1109584962109335 0.4062223383948576 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6685046617179864 0.3382267117270594 0.4092984422403931 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7758494375229991 0.5582554296127357 0.4059835798378676 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8940120538158561 0.4467140362002149 0.4068871358802204 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6637610954498132 0.6666714779306210 0.4096436844978535 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7805908445251820 0.8847297106222970 0.4069891486600732 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8849459158467786 0.7777140066329289 0.4084814294172168 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.1144842640119655 0.3280282975577872 0.5913738213295813 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.2261307219269810 0.5509973177198900 0.5930890466548828 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.3367237070880517 0.4403752207219948 0.5912240759815276 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.1115129675411267 0.6711220103444658 0.5918506938181531 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.2184012883023526 0.8834606225584285 0.5925179317574346 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.3305764703873599 0.7780321306273970 0.5910804853902341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.1164539951051419 0.0028388321454520 0.5925672752340030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.2238136682038078 0.2243690491085016 0.5920968107474888 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.3306956964389315 0.1115416379424906 0.5919882490079383 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.4445205942414758 0.3410469968163997 0.5915091262379858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.5599244326987410 0.5628682303636069 0.5953503961850473 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.6633416128392196 0.4469516333110828 0.5905253228512192 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.4423549651785501 0.6735612740134385 0.5933106592064304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.5502821047232697 0.8844101948860965 0.5914943394360581 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.6686314091742933 0.7822310790572573 0.5920106436342192 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.4486410021377857 0.9976034006019209 0.5917026816217519 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.5600012783759145 0.2251870659084450 0.5929234087120944 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.6648194229437797 0.1178266037581594 0.5935932954920308 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.7772364375760509 0.3334287154080366 0.5913366484712790 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.8857921028676683 0.5508622135148314 0.5945960881670534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.9965140104458499 0.4472960663641226 0.5906386981633375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.7766438916343669 0.6650260187397647 0.5927823161723103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.8959300761416710 0.8906273744283826 0.5932847544074376 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.9994738113668661 0.7824923385615805 0.5915134408499660 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.7777866031038585 0.0057423480903723 0.5925461041908731 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.8946779793787235 0.2247661339032105 0.5932367192051692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.9959867458923107 0.1124021984812792 0.5908890623346080 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0001895268731829 0.2150089526400346 0.3967268968751311 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1171354570905433 0.1162195345351022 0.3940440944790250 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2174671762136184 0.0029250144549396 0.3970640953445640 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0011932468154000 0.5610348702402904 0.3974938894224215 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1053797497606776 0.4400126078109853 0.3960236545637417 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2174158219489855 0.3330053091105928 0.3963919152654873 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9955733584351527 0.8823456730371275 0.3970436725369396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1090862915129158 0.7801786933474745 0.3943874042026330 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2201691133213106 0.6629951905518544 0.3942964461138868 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3272631943221594 0.2179613981415102 0.3960295273802854 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4384312292683648 0.1035017416202546 0.3977525647064155 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5625252517000970 0.0063386797606782 0.3940031568279101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3354798747508045 0.5584780728697780 0.3944524295597108 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4439326086864982 0.4436800089002446 0.3971861650075527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5519883161351077 0.3265522946960823 0.3969910771133627 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3266406894705529 0.8818232227572819 0.3977968969054665 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4489556582218024 0.7820254583400682 0.3946376678279375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5549910697979675 0.6710401554766768 0.3953352262692411 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6589064903993439 0.2146251480107436 0.3972465351915259 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7708336303826879 0.1036280346882372 0.3950538717624477 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8834677238766555 0.0003003697951796 0.3943947975286677 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6643368224039982 0.5495123094209411 0.3963736410131557 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7751384949232037 0.4385689891701464 0.3970276152686692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8864328151423466 0.3282668411081340 0.3947962457156325 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6681845831167168 0.8880217967230556 0.3961020558970612 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7726896685323845 0.7719329996573162 0.3956947157364115 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8950540310178292 0.6728325754198775 0.3974065560320030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.1198402099547067 0.5611733060977785 0.6030568516128578 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.2252960763707184 0.4431480525310805 0.6037413313600424 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.3347002726416920 0.3383956362876367 0.6034076082632684 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.1143953463990875 0.8877286908755316 0.6049710339131054 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.2167640364112050 0.7723451539561529 0.6031355783500241 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.3373026424167657 0.6711596796561120 0.6027247873901752 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.1125082270104649 0.2249930227487951 0.6052173347284917 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.2212747080703565 0.1173623254083020 0.6046389726351875 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.3316428455929126 0.0068792435439053 0.6051869638609260 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.4447097985476097 0.5500963900473583 0.6040075976908319 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.5575526950828056 0.4401486719201881 0.6050211108909787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.6634131208489558 0.3370048233078680 0.6043967829280787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.4397614267875204 0.8861586480839642 0.6039571581606371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.5646651738886637 0.7831999746467998 0.6047738637390159 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.6635883146426302 0.6660529045498417 0.6060206572210899 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.4520489886911696 0.2262103501945160 0.6043754139585302 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.5614144626206773 0.1184634630827881 0.6033243147025545 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.6684209572410194 0.0046833600840820 0.6030521377741257 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.7781555607828302 0.5595457178042352 0.6040002219057804 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.8973855120309437 0.4519019797588845 0.6032822044390579 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.0016407014115922 0.3393946922502982 0.6032157617037579 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.7772417204903216 0.8934746123815029 0.6051186991727602 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.8969536332139371 0.7800880965736834 0.6034262940330337 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.9965748210810974 0.6632937778892883 0.6061806769565170 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.7820308550030314 0.2262702524837028 0.6059175756543600 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.8949607367861151 0.1110658989616274 0.6046850052606408 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.9988637914521287 0.9960834308053859 0.6047404910588065 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1190414967838299 0.2282632995656802 0.4351183276581206 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9994106541916813 0.2219046320009181 0.3726524770555306 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1043254942974014 0.1049431000662449 0.3747561928949262 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2201490187585390 0.0023504105435511 0.3755963149306935 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1090399061068428 0.5530607925030671 0.4352863568977737 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9981662092228017 0.5527726280674246 0.3755353943542806 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1054540522387403 0.4380355009812560 0.3718505846273401 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2158394688119355 0.3289836198863558 0.3730671111593382 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1090952655461571 0.8864906933466645 0.4383685095901698 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9915986956658137 0.8914347200767054 0.3753213533135799 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1070166676708808 0.7763955923935620 0.3722006830666871 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2267581291987578 0.6681809407393742 0.3725264589995927 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4445083677982554 0.2158534728172249 0.4376037871527466 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3358880292338738 0.2281499851683122 0.3744440886754618 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4424857049612463 0.1043061961685368 0.3736638233089835 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5561588407599012 0.9971499807521562 0.3745007912737817 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4407469535775238 0.5549866631732097 0.4360022499917436 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3261496212697063 0.5508952624710330 0.3747810041946681 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4409681958686021 0.4372554052021571 0.3718567938749345 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5613422696065846 0.3380101191982265 0.3738676479646613 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4389528128097149 0.8837483134376394 0.4377386076108046 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3295742221015710 0.8897616310884223 0.3733265475357283 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4398575727436525 0.7783118252127716 0.3722266480102581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5557003618241239 0.6727448643009414 0.3746302693260014 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7809630793273794 0.2191518429679500 0.4369493385620044 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6653767733207419 0.2233370536183651 0.3722449734627861 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7778596456558958 0.1065344965610082 0.3736647073125853 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8909496277325811 0.0092959705703519 0.3746807306248318 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7789826248867830 0.5514423967272619 0.4364399344821613 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6540394021606719 0.5487176171604835 0.3743468698358264 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7785165291116245 0.4348785260633505 0.3721110710732680 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8875845344312157 0.3309111526427455 0.3748724192889456 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7765070610662055 0.8913353267532260 0.4384254875782082 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6618595967970712 0.8949469280632153 0.3724862123543800 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7781804893469579 0.7691752924611073 0.3719667783939749 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8920817215443864 0.6657922343810830 0.3728858570364590 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.2226805129345127 0.5545856166283872 0.5635839672123096 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.1025293191198630 0.5540338781591577 0.6277194905574429 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.2220027201356529 0.4465499149431433 0.6272060596914294 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.3325085211237144 0.3316414466737332 0.6272350374153711 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.2162963319359549 0.8837799942252914 0.5624130276603545 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.1068629214586796 0.8888459851302514 0.6251747700399125 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.2180168867506110 0.7706287384581927 0.6278130482346189 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.3423323226820952 0.6731771672356213 0.6248661417465933 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.2226214939225420 0.2218133320597413 0.5641571938551986 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.1079300135901399 0.2167734798118739 0.6249930913625182 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.2304148367019760 0.1126845324363540 0.6265658008229271 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.3351837226775921 0.0058802397318723 0.6246968147392903 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.5548428990783529 0.5541054044112963 0.5639664936095538 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.4420860981814743 0.5542466625142417 0.6256768625993638 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.5587990735759142 0.4382040843395109 0.6273236250518470 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.6728257487172117 0.3386952838049646 0.6259921866497969 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.5511362307656871 0.8848104100066774 0.5646109877615741 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.4484246210833470 0.8939748572633084 0.6279413856723979 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.5623338004676447 0.7764938467908992 0.6268222280357354 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.6758564719961707 0.6691681007467138 0.6247833850927024 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.5524982970062512 0.2227864506437490 0.5627807975786597 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.4440160869322409 0.2238387450806248 0.6248531238049001 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.5617862140975555 0.1157101980418668 0.6273489846729138 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.6757924191111122 0.0033798808925193 0.6251691592108513 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.8822638457481914 0.5519791439058614 0.5638250268102515 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.7747097145016162 0.5580001255239135 0.6279117583843322 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.8942234437428237 0.4416854098972199 0.6270939145170139 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.0060205814326871 0.3350698707676227 0.6256617491300760 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.8857825599311945 0.8933945752020591 0.5623451576443249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.7789130377278365 0.8933214383783167 0.6278583805292858 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.8927166523305284 0.7793499987734182 0.6257110625750776 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.0002278980597349 0.6676689123811266 0.6266993987258559 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.8913565583965335 0.2246423718470593 0.5648971936252436 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.7725559844971867 0.2193182774873441 0.6245274815156141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.8935694543718246 0.1150886266536615 0.6256491131598192 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.0141269702588504 0.0110889670512039 0.6244941804490931 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0008130925227771 0.9928439910187840 0.4644555323848777 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2184132802031603 0.1071463989387615 0.4624619260617688 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9991328966694292 0.3309562325968508 0.4641793893195055 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2132332616315636 0.4389299911102287 0.4644700591540182 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9957027689433651 0.6609903395374892 0.4634897357282545 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2171635000600609 0.7806879885630991 0.4633545563991342 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3365408152939633 0.0007257035990113 0.4611375721340857 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5548881086932722 0.1037995258786970 0.4631289957468955 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3331366115501364 0.3257418551366351 0.4643844002683287 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5564910528919038 0.4402602893519149 0.4620686290819360 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3354392063515754 0.6640310410912222 0.4639151210822318 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5539351453358148 0.7713964312360549 0.4641453149367389 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6721120066737042 0.0011662067564685 0.4632808388082408 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8893074397524242 0.1141250483989684 0.4623740102407520 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6690480502383028 0.3282298576518723 0.4630998371189222 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8829326911158345 0.4380385284759827 0.4635966662810576 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6661116912535988 0.6685875069928826 0.4621285761576505 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8876508806737776 0.7734608748659598 0.4641793550365443 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.1065164493542360 0.3312659044422708 0.5375539832034955 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.3365633716172697 0.4420030720917991 0.5360180027973002 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.1075172751892730 0.6634335316773032 0.5370567021772671 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.3290407157378281 0.7798042440866317 0.5367610839051750 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.1151592475121189 0.0065834186015495 0.5375760279915734 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.3310370225616805 0.1056997465512716 0.5379405507862103 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.4478275232689771 0.3322420102598476 0.5380759832718134 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.6622851407284661 0.4399501245346443 0.5381172340030793 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.4413540194613825 0.6636793931395281 0.5379646509332177 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.6714688662017342 0.7759281109990479 0.5381672967643023 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.4501636290909538 0.0014633206025881 0.5381277506619985 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.6606946899263441 0.1092677719812321 0.5371639987349690 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.7820263164663749 0.3399954298352950 0.5387199550249133 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.9963742718782794 0.4409059457881326 0.5354399448176227 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.7800586939058043 0.6701621906614645 0.5390269071059477 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.0023439384567044 0.7749958587576724 0.5384458928062756 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.7836874820288623 0.0048234831443785 0.5381901932189281 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.0022412104745844 0.1096139030311819 0.5379706514007174 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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