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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 0.0050322165043578 0.9978728477044425 0.4060111349069006 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1152079130610076 0.2127183545456067 0.4022736190879027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2302484237928089 0.1133868070273144 0.4072951411911961 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9984929555861891 0.3349291231327120 0.4055011113911709 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1145194125664871 0.5489709911442717 0.4055294394072604 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2173874573608246 0.4387244487618781 0.4056208700557141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9972813495297401 0.6662358722714508 0.4064467537878250 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1117419197880384 0.8853057821109812 0.4057696369177101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2227036621944803 0.7780581335204942 0.4065818548848739 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3334087724142406 0.9918039615223913 0.4069957247764417 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4440156039342222 0.2248249178351792 0.4026451155286855 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5565440993019496 0.1087583250503181 0.4042600792722263 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3387060394656445 0.3289098629608390 0.4064107983833262 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4510464613215407 0.5548155800406465 0.4023522976303735 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5539319915839154 0.4379581377421323 0.4042176629457549 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3318534137632285 0.6629503084349109 0.4076142846864872 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4448490174725969 0.8883934730488370 0.4043004287522193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5541877076521946 0.7775565428612828 0.4042554783093034 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6648621553732316 0.9965509235730735 0.4067095250978535 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7871534751996138 0.2243599066283380 0.4044637960258921 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8931194698964841 0.1059230587806072 0.4060951950468404 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6670508276239246 0.3254665367677568 0.4046842320185516 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7716258989343865 0.5488969680567757 0.4025027185223388 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8952903989785168 0.4472498651978033 0.4038165444919886 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6676642146796744 0.6635386133573022 0.4046633055766174 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7754634727575699 0.8889063397566762 0.4049311414115991 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8891622063016142 0.7741680092498369 0.4038688015753442 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.8941279622563636 0.0042183716628113 0.5937614935564987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.9934629700666457 0.2184591580152091 0.5959035372441350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.1101415239353033 0.1149306786713429 0.5955401288978445 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.8835883851339166 0.3308274262020587 0.5954624416495160 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.9976320802316445 0.5510953141824400 0.5969205430660781 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.1069395842141383 0.4488863453328352 0.5932213153882169 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.8868693980900219 0.6676383972428276 0.5922796788106622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.9991300530587356 0.8885245711868118 0.5945960845276878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.1117520288291329 0.7760071158217924 0.5939314053154687 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.2212834554524044 0.0097762537643745 0.5936113295244592 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.3378068168708847 0.2310780376302127 0.5945942266007100 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.4429332876567414 0.1068994931413494 0.5934799731294015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.2250376616968685 0.3411841444122177 0.5942183865411770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.3343291959124943 0.5603499815369570 0.5976276847060840 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.4431842638459026 0.4514981705753250 0.5927014417103385 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.2231458362044071 0.6736323355770282 0.5937310384754919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.3325557968327871 0.8848889303799030 0.5954729115486560 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.4372828485959842 0.7761374088212311 0.5928296105196278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.5589084089326265 0.0093185553941194 0.5958313940165049 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.6691039969753695 0.2302086960122287 0.5973004429259084 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.7741723406718524 0.1165482766421670 0.5947960825255580 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.5563477559869594 0.3416585134330352 0.5937016801994276 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.6680453621362636 0.5604141499511908 0.5944111619343574 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.7752235819791565 0.4532053285602239 0.5931076860954638 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.5496134212633785 0.6671859448428658 0.5928939712470869 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.6622959120857225 0.8894748885692280 0.5970856656892746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.7798838656621437 0.7763033227388272 0.5955076581461936 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0056593201389807 0.2214767918798392 0.3947188074415885 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1122900243627424 0.1093214840543046 0.3915874854547095 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2313832396088506 0.0003147362621086 0.3917728095674215 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0013810235334165 0.5488931081766856 0.3923307292485551 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1131539898894697 0.4393479794417613 0.3944498231048851 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2217783322880845 0.3275080130310014 0.3953843640868456 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0049778705298775 0.8900870218976600 0.3935520244377088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1157453881001512 0.7784286093708902 0.3938319716326432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2312349347127342 0.6704151762425828 0.3938525509819450 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3303058135893328 0.2223180381819502 0.3921429067314784 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4473864640556339 0.1097726423045256 0.3946344308555678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5656834232475763 0.0025934356546742 0.3946800742379122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3290956775549572 0.5530778196938302 0.3938406897831637 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4453571220332651 0.4405318857609588 0.3944831835742487 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5543316684335713 0.3352618416049195 0.3947574479278624 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3368853094625633 0.8800841064364326 0.3930751684681061 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4477006671854653 0.7684627037606369 0.3947830321219012 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5557602940885322 0.6581722045137134 0.3916896422484470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6671622572522267 0.2173874484968089 0.3926832509047375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7844847252053408 0.1141065060025230 0.3922284135843416 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8826122472578078 0.9918284737380006 0.3936956292863205 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6744890227905634 0.5539346195835420 0.3939489677162343 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7792324728767221 0.4350337882495375 0.3942850915023980 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8879816157295554 0.3299878856563409 0.3951498230491924 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6632859595341576 0.8894529656187509 0.3947025117791753 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7809473322639734 0.7687426389144358 0.3947463099500032 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8904483394299113 0.6579337369801974 0.3932822301302397 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.8886234300302465 0.2231196872014419 0.6084394631383239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.0066756493961353 0.1182624041784908 0.6061774773822158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.1090833247339260 0.0098634961022879 0.6062358682966454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.8878455780762485 0.5540555659479474 0.6063380831600232 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.9999182674686983 0.4414695626014012 0.6046014242923587 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.1137809632310756 0.3372615285960019 0.6048016208656077 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.8884668588000978 0.8864306452096727 0.6060540609537501 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.0063784124485134 0.7866086025098253 0.6076919194233301 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.1145330484195760 0.6680378269039678 0.6063337483567250 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.2166960932704395 0.2228827723395135 0.6072762586710898 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.3275421567466204 0.1117089422954621 0.6051690182765489 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.4371237581599243 0.9988796200273679 0.6073518442898203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.2245154481952779 0.5560726890896255 0.6049291435903926 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.3250619657762840 0.4450025772478829 0.6080926104281511 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.4421917831742548 0.3392952004246200 0.6082398288899951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.2203846978308301 0.8942129705639981 0.6059812061318183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.3342765436027000 0.7750135550235344 0.6075043595143637 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.4497941237538881 0.6723476283893369 0.6080443617971988 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.5530991978888051 0.2177840378376222 0.6050958850634828 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.6604750111315215 0.1083586303544928 0.6085543928794475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.7735497481711516 0.9988329313070247 0.6071678493244138 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.5565677033068150 0.5579443106665464 0.6082967709775182 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.6704230730233086 0.4525852587116708 0.6078047894496431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.7779446892034807 0.3322992679684943 0.6050329202938820 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.5484337028089981 0.8932480400395053 0.6081591753121554 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.6693900091100391 0.7764789812339125 0.6066849134218518 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.7794717797690162 0.6697456137973364 0.6058155187675166 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1183130979320992 0.2221408930107136 0.4339226858047141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9940956910097349 0.2228445776320802 0.3704641841939357 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1100738854382617 0.1096726741497679 0.3726132231138674 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2349039548597775 0.0070285837730928 0.3706039924635680 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1100734606181933 0.5532981518928241 0.4359371706143308 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9962142597537204 0.5538043926655984 0.3720501872401927 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1073988801134192 0.4353135053779866 0.3708145690627392 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2221639460730964 0.3286922621665624 0.3711267693179937 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1073552061334161 0.8804327758798971 0.4335712388451689 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9971734963511146 0.8899619652204448 0.3699806385485031 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1125924308593893 0.7734281620977556 0.3722032309726701 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2350259730879795 0.6710371530996111 0.3701416601987594 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4525241285898967 0.2246940160777650 0.4335182701995468 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3349444155119931 0.2167568630760552 0.3713320352505500 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4445645635707210 0.1061426387353903 0.3727866507886626 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5602772527556733 0.0076797893246450 0.3707369726069916 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4486373632004472 0.5573974119998300 0.4338850447229481 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3304346035143453 0.5569948059296862 0.3697894454738875 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4408470266708602 0.4380802318050311 0.3715033837515214 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5633845545994054 0.3355183823597766 0.3722195343493845 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4479115064560264 0.8893761561665688 0.4336552148206652 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3257652101855149 0.8811206538974473 0.3693065519246801 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4492943417346487 0.7695544294394618 0.3720520396500940 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5599242620418643 0.6655534848461829 0.3732660963695304 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7816737621792897 0.2209848215126315 0.4345264273958067 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6656837605088377 0.2129111800774298 0.3707733182183820 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7788179983123955 0.1109106573421386 0.3729299404225827 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8975137568782509 0.0028348126299967 0.3729642576227289 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7770728878475437 0.5483576693696852 0.4357130745383528 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6706848855261338 0.5559907802338727 0.3704241721147221 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7780721403600347 0.4373041201767262 0.3712803184647736 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8921901374425668 0.3308096648914813 0.3732637048371290 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7748671715829980 0.8870201038601873 0.4343425706240056 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6699347308492206 0.8868780854625535 0.3716501955044476 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7757594774109643 0.7726358139953681 0.3700580464978818 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8944491902155856 0.6660908312984708 0.3732741169370430 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.9981693694710163 0.2299089497465255 0.5641475390588281 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.8789820067474415 0.2218285478349607 0.6272726024206571 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.0065257017897189 0.1159036112191886 0.6302306333222721 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.1065104646658644 0.0046302856721982 0.6280649450904745 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.9966114029131999 0.5531770719286283 0.5656317368328205 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.8899718898769226 0.5628426567805659 0.6267378966522447 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.0044569705248926 0.4490070877575493 0.6285646268035044 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.1166012912624707 0.3393444356150176 0.6300304778880166 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.9971921998935428 0.8942825910210579 0.5643180947416417 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.8810039069962878 0.8973189286780190 0.6287352547176973 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.0043795071681689 0.7827436606024314 0.6285405923965112 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.1168554830143798 0.6759835943179991 0.6283964261501176 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.3284987648402898 0.2180720869955951 0.5653966095988612 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.2142283379965320 0.2204182611772743 0.6278851493178508 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.3298209540590030 0.1084179495074881 0.6283446638104064 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.4512987608269700 0.0129768588650792 0.6303866777263668 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.3341124493164989 0.5522879482403593 0.5656026806936554 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.2146500456987362 0.5584310841483294 0.6306472884300590 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.3341006338928149 0.4380069239730588 0.6281297377163080 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.4390383233089082 0.3362649667071568 0.6295478757209964 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.3224901288980569 0.8850210990685802 0.5648176121718671 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.2219281510529708 0.8915917865809840 0.6291598444253437 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.3295533047214473 0.7838400022389236 0.6303005567992329 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.4465254812877622 0.6659665031806854 0.6299654696863783 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.6636379674625354 0.2213613570465967 0.5657014834803924 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.5490512672021350 0.2212895452529699 0.6271267478102798 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.6674362086016845 0.1161185072917912 0.6306639957499303 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.7709926636978748 0.0000126246552006 0.6282648475415527 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.6651614938426231 0.5519158111241134 0.5669694038711314 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.5447762826062189 0.5532800361199187 0.6294378547756115 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.6704638455842454 0.4426517639314800 0.6284146770430578 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.7850992084285883 0.3392189465478220 0.6289287379822650 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.6625111643129127 0.8919650878424894 0.5665751626686251 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.5559117905218092 0.8908273170088877 0.6297838538837423 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.6590331712920814 0.7770868745220453 0.6297219814094049 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.7806486668735816 0.6730909132453458 0.6288348734331393 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0018883053510997 0.0017943217522096 0.4623033329058137 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2227258465654402 0.1033887986034925 0.4622032389237005 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9970973846602851 0.3276539405443747 0.4616279234220910 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2154869865592768 0.4350362045140970 0.4620464200547704 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0042444434704380 0.6701749569200706 0.4622804171400032 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2328247745438682 0.7807784603859996 0.4622272154056374 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3328173226325932 0.0037535379965285 0.4608520788002466 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5592778749181616 0.1108046736771346 0.4600971239544670 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3386369826348530 0.3314806729572506 0.4601544761343546 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5590503662533733 0.4376307847059562 0.4618013793821734 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3348716896472738 0.6685253087687605 0.4604684061358863 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5538546468787116 0.7767059560949789 0.4617383720464838 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6742624279996479 0.0036831041164247 0.4616706056093620 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8941314679138765 0.1089980182040392 0.4605357826434214 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6612356818219077 0.3284292464258882 0.4602839814504259 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8822163774260238 0.4370660668403207 0.4612673349019530 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6653972593512125 0.6614774974358368 0.4620779590030687 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8951860517960338 0.7740194975684872 0.4622268153894576 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.8962073139435230 0.0094655157785515 0.5389994559884724 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.1117955164602217 0.1108885262660323 0.5375867429224810 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.8932687589181905 0.3405323131084280 0.5388775004828397 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.1042493272899156 0.4486915251099166 0.5400776136904607 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.8815559323813601 0.6686275430111592 0.5403544998308061 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.1087466349962708 0.7849662403894386 0.5412003958519747 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.2245361448637260 0.0028743252056675 0.5382674125210645 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.4487419415545960 0.1189044412724205 0.5393928834187018 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.2173113363301410 0.3382845062376535 0.5398794476320211 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.4446594012330857 0.4408578585978637 0.5383217059260247 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.2275868605284621 0.6721315343588300 0.5375258550007174 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.4409689423331333 0.7756735311845453 0.5380977234959542 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.5488976998595022 0.0020070303946756 0.5385916371651862 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.7677227313471737 0.1076711982153238 0.5412278965890637 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.5580233541248570 0.3344864333027224 0.5400002739303490 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.7815122875128955 0.4498484720389137 0.5400067434789372 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.5527718117526236 0.6676503448189361 0.5402370661746917 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.7755275824901215 0.7744302282936257 0.5403484243873480 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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