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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 0.9977378132212033 0.9935663893520954 0.4075633341709063 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1051511418912647 0.2169151791246580 0.4065584137057149 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2191925484663115 0.1096907741819973 0.4055902063032740 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0048504305671651 0.3352538837889018 0.4053370855216422 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1044107836379747 0.5543652618524065 0.4035784322157238 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2186985421187501 0.4449419613391543 0.4049107056396409 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9935640040726208 0.6615347460284869 0.4085402314298953 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1139142826202282 0.8859344982352395 0.4066334796397678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2163979394401283 0.7740546423108593 0.4065973304003754 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3332333480173674 0.9901520879208087 0.4052964076480159 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4385953534256093 0.2122388629352784 0.4061186473357429 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5592202270757261 0.1139378456694178 0.4082653736882780 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3280264973926341 0.3317092863933496 0.4056865204869890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4507199486226304 0.5576888203810041 0.4057616033298501 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5590928321098214 0.4462171765885314 0.4076378513007030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3226380975036772 0.6559279026280919 0.4050285197936572 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4388466997161267 0.8865132620815820 0.4063445054255823 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5536018325983929 0.7689327626859912 0.4070853054798145 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6561218145881100 0.9913620350634215 0.4087845720656669 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7756833477781726 0.2183135005186082 0.4040916611136092 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8890734527803211 0.1037356534178413 0.4059111708793628 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6650177253190025 0.3256700679621074 0.4080896667514144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7784436182276642 0.5518463300529919 0.4052289230658601 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8847958760822889 0.4436966625181291 0.4056855711174875 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6574155504235502 0.6565820236755472 0.4082488135525436 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7756442942061373 0.8854961215414534 0.4072855611789503 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8857024193509356 0.7796408937080246 0.4081619867735913 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.3370864724511425 0.4541198554440629 0.5918856098130955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.4474373702143088 0.6675553088907970 0.5953131139214448 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.5569091253833880 0.5624681268115784 0.5944354056456423 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.3412848438125662 0.7866927984233243 0.5930202280443724 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.4515126268890015 0.0088488288355514 0.5929028324262889 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.5604686200797488 0.8902821401135955 0.5925845898589046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.3292066764588389 0.1125600732336438 0.5912549440094326 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.4479226126099337 0.3307829511902104 0.5962202562207017 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.5633681354455311 0.2335580653104870 0.5926366685748679 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.6679158498015699 0.4444390121511001 0.5924509034166310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.7841048856625679 0.6699469532724420 0.5958289644296371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.8926486989683139 0.5642695147562570 0.5932634037910467 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.6696067797094661 0.7778188156778074 0.5948952557216884 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.7810676219526850 0.0071014041953516 0.5953106717962410 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.8866171666887266 0.8893179604513235 0.5912352922531554 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.6616104935126822 0.1091776176742605 0.5950862350433465 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.7898974213875409 0.3446316395870268 0.5960757557476977 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.8896603040752291 0.2222230980123698 0.5917237605964449 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.0062367640189223 0.4482087170308624 0.5934061268495416 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.1210759826297473 0.6745475434852006 0.5927082805824885 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.2282430363673568 0.5544973273879881 0.5949745747144786 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.0012509870351433 0.7889801373770998 0.5933989571502168 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.1162133387407010 0.0061176889654753 0.5959819087722220 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.2319830965902142 0.8998804322401561 0.5939406064058480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.9987833332440296 0.1085496587339453 0.5931941638344936 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.1207503462380043 0.3408562152418281 0.5939922194231982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.2170342154016783 0.2207672724137774 0.5940156341505227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9985238761504587 0.2166913815891686 0.3945156722948336 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.0990402712104387 0.1003115459839526 0.3927021748957392 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2181137836377158 0.9891943240254717 0.3936267351457927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9915383129660366 0.5477424512467396 0.3960470137233457 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1053283733456293 0.4366584125767708 0.3930340070275913 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2180408240495618 0.3269147719935157 0.3931990892740010 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9945454649865573 0.8909543248447243 0.3935112753427488 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1114747691955391 0.7780899826884680 0.3933685091714300 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2169257082384941 0.6689530155737403 0.3939339684275874 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3326430184362562 0.2210849645380543 0.3956514959206086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4353002117130677 0.1026950454851439 0.3942102000223226 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5441534478915070 0.9904487050547832 0.3941165838868051 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3341522020182721 0.5527373322989176 0.3934509204991841 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4377649657808576 0.4366747456270512 0.3927861340052315 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5531959142436654 0.3244091755756747 0.3926373506248682 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3309164094995466 0.8893699277111429 0.3958318121126549 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4468807035730010 0.7793768008472289 0.3957026751297649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5517943868098542 0.6605116906327529 0.3953842609523700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6646708597897317 0.2243329018373035 0.3950165286934235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7712654379525434 0.1015455968351535 0.3944325647955422 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8776327795914852 0.9913667996400701 0.3964735062215995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6644246759504866 0.5539945117558980 0.3930659250518804 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7718779782419519 0.4409991340310718 0.3934881706699707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8927757604260130 0.3362369092975576 0.3949686449538700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6594370410918319 0.8821527371377231 0.3956143535200056 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7723487628770181 0.7743237532780175 0.3957630379802715 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8796968716123759 0.6577178405527475 0.3929559980246629 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.3397507700104458 0.6662617881117054 0.6059771324236184 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.4487609904615516 0.5536225797161731 0.6067231793471760 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.5606046145043093 0.4440503232859068 0.6066028322843053 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.3319236439957471 0.0048501665028751 0.6074086997495959 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.4530196683303538 0.8962851779404305 0.6041717611362123 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.5574297008355962 0.7816604186668838 0.6036033105812624 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.3356252231330162 0.3379755562069365 0.6072138001548872 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.4495184572945685 0.2303964005343549 0.6065971382117131 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.5529977380682397 0.1152445006279900 0.6058723700338178 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.6612912937362033 0.6639046895321641 0.6039548257426037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.7835485492995596 0.5587885226412641 0.6038527402283435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.8917621667193599 0.4552993028908549 0.6063628979159230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.6625761337926892 0.9971817783534993 0.6043574723686314 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.7835069537540970 0.8923077191902798 0.6071043172789679 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.8842743288690711 0.7771036239483808 0.6049672808221057 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.6697337461994382 0.3352099901159644 0.6059185928219789 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.7883769796800328 0.2316650149613285 0.6049330824280553 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.8887554442199540 0.1183104902485662 0.6035831057393494 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.0042285946493697 0.6678868699096291 0.6049850997462292 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.1123439940052158 0.5525185448924633 0.6055580007460587 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.2204514170159449 0.4487323729392352 0.6067869150599920 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.0059947370680109 0.0060778859670285 0.6059149045535946 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.1143752140267771 0.8975073134285693 0.6066751177428564 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.2308796904380659 0.7840910754603658 0.6061071797851787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.0060206482034357 0.3356590701744208 0.6067386147186987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.1069837064172800 0.2204719671437859 0.6054687627454168 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.2259786925187131 0.1141182199874542 0.6063855156536307 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1130905022272164 0.2203696321670468 0.4367403227085014 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9946335126252980 0.2225764815749252 0.3732285606496609 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1046904310442222 0.1063875322795038 0.3714978914687246 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2223803357904045 0.9948590521488493 0.3718754910945539 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1085200517606182 0.5551327971748022 0.4346794535465459 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9903070453458084 0.5537559692207202 0.3707034276841547 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1015265296568821 0.4324541875195433 0.3739536866717602 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2247494245563270 0.3323018758672880 0.3733075088114352 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1120078718890539 0.8889967553115864 0.4339154250894859 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.0000156323331406 0.8908909460735548 0.3708469352062509 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1068452559839409 0.7697843537925692 0.3741122891949704 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2168451211423412 0.6623727489227752 0.3730564554101004 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4410539268892027 0.2228330167839830 0.4354495841278290 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3213848668987458 0.2174874157991526 0.3733281505805241 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4449464549327218 0.1021898802335820 0.3739937134105826 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5599809864086670 0.0054811126471760 0.3716170001094268 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4395705352413946 0.5528970516261098 0.4365297194636210 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3349986829075398 0.5549276436592323 0.3736682952192701 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4442213241125043 0.4438513910885246 0.3706190600201832 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5609702435651237 0.3346769139862210 0.3716094064077746 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4450446354643717 0.8856467628781436 0.4336413080042975 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3269727366149675 0.8908541238074342 0.3710364300705154 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4504578397272559 0.7768582780970331 0.3715036823948662 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5577995106748337 0.6592447506176855 0.3712794828413752 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7677770067271484 0.2128163633252838 0.4352929394811947 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6608435824802489 0.2122427061120103 0.3718345302258614 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7798048525522291 0.1067075738707137 0.3704310153011189 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8866491442167381 0.0059274877976841 0.3704661662839741 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7735887122519274 0.5477006803779090 0.4347915604938021 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6641017126294719 0.5568935680710588 0.3706071490399364 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7698066683768668 0.4303883010753224 0.3715758814046564 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8862170859095480 0.3266646323126562 0.3727099080428010 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7745268857870704 0.8833127676280066 0.4343515858345714 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6565276834074901 0.8851183194106353 0.3714164424455598 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7769767292819523 0.7674967281656822 0.3712324250785984 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8873725752251512 0.6593043865740790 0.3727786123439077 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.4433419828086701 0.6722989570871712 0.5648435942303588 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.3381177094320721 0.6693484792379218 0.6280986503036694 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.4456899322368608 0.5515205753625516 0.6256889486467661 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.5571502256027668 0.4477573079742358 0.6257968816582598 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.4524932359175450 0.0089460917902184 0.5629722708307431 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.3326415466875268 0.0056863322071324 0.6285898042647503 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.4471346141739144 0.8877393497473534 0.6279539760548558 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.5647624317684657 0.7836920232660387 0.6288056720322884 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.4472229621813719 0.3377328322705765 0.5659855786440808 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.3343873511427288 0.3419787915036778 0.6286952677954694 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.4507323220389726 0.2292890034900168 0.6264475879381481 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.5668861946376816 0.1254494566159205 0.6284882502311503 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.7767308762611468 0.6686872863786028 0.5639924815727774 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.6676787534204203 0.6779717677924754 0.6268892349345335 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.7796972558848563 0.5634455956739800 0.6267423404079649 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.8971547313297876 0.4491601742408210 0.6293309509731816 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.7768605627040075 0.0046301054989417 0.5651055292943542 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.6634174547413312 0.0102101778976961 0.6270372248164358 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.7744851963625244 0.8869097789229466 0.6267412648804901 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.8964744893081139 0.7871607335957920 0.6258042952567053 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.7809366129291264 0.3319986483185424 0.5627447287360857 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.6659379287432601 0.3415689947827608 0.6270357239218605 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.7746166170781611 0.2181786039633820 0.6292926301896095 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.9002951526676208 0.1196079633755950 0.6257521196477547 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.1185109294206818 0.6769823235718218 0.5655834801685835 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.9917799201180415 0.6641751516614196 0.6274517224422069 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.1126647539935900 0.5621484751397540 0.6268953862783140 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.2253199731134475 0.4559572685552197 0.6274162944523630 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.1076320601729344 0.0032752523419704 0.5651122730745446 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.0023363127272766 0.0107616086960466 0.6263604944038567 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.1132603558415729 0.8956780058274851 0.6276957101250216 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.2311001463315600 0.7887424145118083 0.6259129508063718 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.1186387658286816 0.3424887622928077 0.5650862380567128 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.9928932976972664 0.3336843469893860 0.6291780645226104 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.1099398751520491 0.2166006085043003 0.6275507022400699 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.2293531379367444 0.1203746458382067 0.6272698403266487 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9975074778663624 0.9947681655117773 0.4597910345271671 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2156286985932224 0.1020354083239021 0.4630789704849222 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9993648021905144 0.3231632121012028 0.4620165993371262 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2192185624349638 0.4433183880423882 0.4598759330858277 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9978612737173498 0.6566725161309499 0.4609072790016194 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2105831448309513 0.7677558405235816 0.4625832484664192 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3277442120629780 0.9975613717245362 0.4611409491423428 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5571110981709912 0.1074382433088234 0.4625615445161406 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3286446857960684 0.3326257714410516 0.4596875019626648 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5496482428123648 0.4407195393659804 0.4607897247426246 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3386740846590648 0.6668881466911923 0.4611788670111032 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5578816472057291 0.7730048019102668 0.4630236786809210 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6694252820940502 0.9987187526241231 0.4630947477519332 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8863465555399938 0.1054929084432076 0.4612589600578352 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6615413167718491 0.3299902988827300 0.4606059358880148 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8833832029590853 0.4468816092157187 0.4625704959622849 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6660561001354059 0.6675449346633535 0.4626808346021203 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8882822749462146 0.7688284913521133 0.4616664027640542 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.3392401680956360 0.4476664565547440 0.5368216369501454 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.5609751589295600 0.5547798028077723 0.5382669762612262 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.3327150920623272 0.7827349406984844 0.5382398882750485 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.5581320056455569 0.8906709071336790 0.5366000845626379 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.3401806915442214 0.1154288277473792 0.5395043827305592 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.5596782557503807 0.2324069980240836 0.5381583169073236 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.6746204239045415 0.4555857848240864 0.5386290693375683 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.8973296958270379 0.5605902823379659 0.5398371418912352 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.6783892582902626 0.7892872910791887 0.5389205261977792 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.8912002071507323 0.8883206572028095 0.5371131471757323 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.6635194972823075 0.1091196467311683 0.5388214103721402 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.8917440547317103 0.2317193894222608 0.5399230864294094 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.0037764135290684 0.4539584464812197 0.5400029384540347 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.2213977671811377 0.5602049073385041 0.5382150465681312 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.9993178964180228 0.7815964776709075 0.5378289088184564 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.2260460715579633 0.8958725729451815 0.5403602999160160 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.0077703784226193 0.1181842749323065 0.5364240505139519 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.2204225562394577 0.2197904274803235 0.5376297275346823 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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