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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 0.9976434899269756 0.9932599135827798 0.4018881122355275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1058944612025462 0.2217072736328023 0.4003334945641616 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2200080445002083 0.1113128153448771 0.4024120784585618 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9980868617923258 0.3307846053118041 0.4020740025328219 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1132455538687197 0.5534010117172665 0.4030852054666554 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2230703499800787 0.4394919983559254 0.4025877106086084 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0031292993955543 0.6676139191118774 0.4018555345700358 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1099094958991260 0.8864549031316188 0.4035805196662639 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2171850339843978 0.7690335455885762 0.4042666117874611 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3268735135094233 0.9979966607725700 0.4042199550962537 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4378011083924347 0.2133419287147828 0.4031913504182623 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5546442631159546 0.1024334956006699 0.4045257246321332 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3282170977964523 0.3241133074688138 0.4049204580501036 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4428092538694644 0.5523129892301140 0.4036390838478617 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5482127276837477 0.4381538188841003 0.4021950650014460 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3316276543225005 0.6569000281676634 0.4017790423026498 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4451042339455811 0.8881742024433216 0.4001872348852396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5591362215537170 0.7775970749463792 0.4045386726588416 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6578836034924712 0.9924974983522421 0.4050350960038037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7675083007970430 0.2133578124031736 0.4032491473473215 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8851406955198747 0.1074800042210951 0.4033279187874078 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6673838380820749 0.3352356412794480 0.4019507965982372 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7777175988690277 0.5532402550584961 0.4006871582362519 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8894363460796463 0.4398825705027071 0.4026421248468588 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6687275687335363 0.6644913313963481 0.4043171296221988 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7804663549261412 0.8867016437913590 0.4016813927853308 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8857116045682856 0.7739466376668096 0.4028144262243446 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.6735260654951053 0.7890144053982120 0.5981951053878659 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.7847465561959618 0.9991472239592200 0.5974941075643710 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.8952930569346539 0.8952487478757188 0.5976638467831479 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.6686189556236266 0.1186851461707589 0.5980186283260710 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.7803315907776308 0.3353472730573752 0.5965120918167685 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.8881666208451879 0.2257951919293882 0.5960736323083985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.6718911786568829 0.4468889867327079 0.5979301521384310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.7782127713967514 0.6675695858378610 0.6000492208203257 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.8883052537386429 0.5604516334907788 0.5966826138997451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.0023236999733575 0.7796060276865990 0.5982650991201116 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.1087469065945186 0.9998425150171264 0.5989742504824775 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.2263305830110320 0.8951492601384390 0.5949533385555924 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.9998054452749483 0.1132216063492220 0.5959085555408167 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.1080075669626816 0.3343057905369324 0.5962158869948943 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.2210384388136406 0.2253009366742140 0.5947341762606403 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.0035161086780021 0.4501426138855075 0.5970429444460972 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.1091951064427611 0.6695141488779256 0.5969967923200293 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.2297958591474043 0.5622293236694903 0.5969392932386363 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.3366452865265746 0.7866559273376226 0.5962589456683827 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.4453096496255420 0.0096829070422844 0.5995496724440449 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.5621837663165873 0.8889914212748760 0.5962168323396445 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.3444434458027341 0.1233541134046972 0.5950724306771153 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.4513995550535370 0.3346742461380543 0.5997840125074214 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.5634236408845605 0.2317700104247876 0.5955296768448832 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.3421903559660340 0.4485817222469062 0.5975751095102081 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.4554921250605514 0.6766834603750786 0.5961423123958981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.5577486798747234 0.5590224394528613 0.5981832398069621 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9970604011252177 0.2150051443474278 0.3921520650124596 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1053340592427636 0.0994564867695546 0.3906802987161250 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2138863519756627 0.9946524216327188 0.3930958842757978 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9950712749809829 0.5504226051106940 0.3924390049395443 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1109982712668574 0.4456070781930880 0.3928634499948067 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2241011661858141 0.3352560846785396 0.3900849537416848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0020754669130633 0.8862830367338485 0.3917754124133256 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1094158806098735 0.7776548611431259 0.3899259011432571 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2177141106217082 0.6685574982511147 0.3916275232176705 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3261562112491434 0.2115663872260598 0.3901981071920100 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4474237753676686 0.1124638858727533 0.3926181623603867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5558036498260425 0.9951782580910221 0.3907508234642363 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3309511287157582 0.5563069123345588 0.3921270384977828 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4371404870900352 0.4424010037115413 0.3902292315766415 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5473128174936878 0.3326001120771358 0.3919666630995144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3274401465375751 0.8908515439448380 0.3910128527958172 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4360510545068165 0.7708716788911802 0.3910742091447392 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5552354105240630 0.6647372372332835 0.3913292754637252 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6570826717269640 0.2144610112484483 0.3926757132455500 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7703634235051465 0.0994632333081452 0.3913991973996124 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8770555673316929 0.9910563038789705 0.3898398746723886 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6556958080576410 0.5441181119659557 0.3913832002645987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7663693012978073 0.4353560834366184 0.3922103485538653 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8824472451978320 0.3287856128254654 0.3914266086814184 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6570147491468242 0.8792563323521264 0.3909468568205272 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7665684178732234 0.7692995902025530 0.3913545044472597 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8799470162566956 0.6649210483081357 0.3930548322000867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.6681854981228218 0.0122349583440968 0.6101587472608196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.7897009693455737 0.9000287657298076 0.6089454761537063 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.8913993922980885 0.7810823228081563 0.6088468932002848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.6626684202903835 0.3339022703382667 0.6074474031411278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.7785309239692458 0.2253118163900813 0.6090397915943282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.8990540594084421 0.1225624071862997 0.6106736943382876 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.6745516789298605 0.6768571714588092 0.6074228567298371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.7819284428855503 0.5565709786951594 0.6089523776685557 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.8980222794382023 0.4542411072471423 0.6106328814667981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.0066975286188750 0.0034432494648047 0.6078619715491176 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.1149278269822946 0.8980266873034760 0.6105396784649293 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.2282687146781289 0.7825348665207902 0.6083517232787312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.0059863496692967 0.3355127575713767 0.6093387520410427 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.1141539509145714 0.2210891586492502 0.6101074913429982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.2298771962839849 0.1100127070154930 0.6102336236652767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.0092996064215980 0.6705850562663942 0.6096902825908088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.1173027745890813 0.5663979283843699 0.6077257920951965 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.2311052706794221 0.4485521297878787 0.6095477536709809 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.3435673103089641 0.0056913613149092 0.6107825143144288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.4452931996698694 0.8898041308800003 0.6087018930708318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.5583326588009462 0.7821007270396997 0.6104272864225534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.3310300140630954 0.3357971970424576 0.6091052121672970 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.4449589318233402 0.2291975801552408 0.6092026743752242 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.5659184664691508 0.1180127280306545 0.6099293101077747 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.3309686374670835 0.6691027913710562 0.6084094288370619 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.4497787881244910 0.5643750337906511 0.6105906744914200 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.5665111280860803 0.4524475960869955 0.6106659791124224 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1052161271236589 0.2098822421370171 0.4313843285862351 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9872217344073606 0.2174363888203675 0.3670860721655965 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1020684177454445 0.0967252998157368 0.3688925530962720 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2241831253460744 0.0037144409551793 0.3672175587712807 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1107918420611778 0.5545627301341294 0.4329840244303162 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9876284056646979 0.5436878918332484 0.3679652101881023 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1102476777564570 0.4350016819177278 0.3692845030921709 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2210275777902538 0.3320706477864532 0.3673967216978968 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1130918636802434 0.8858807750787010 0.4330130832703308 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9911681172486901 0.8843453307312279 0.3700960481973435 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1065210871087353 0.7658968565101550 0.3695331905989414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2186799369645957 0.6646912926567532 0.3678356058918569 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4423544475887013 0.2148837431761211 0.4325590279591618 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3210857742153087 0.2162427666623838 0.3703075560485158 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4418483431911088 0.0965943716605155 0.3683669193402933 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5557088785310867 0.9925502757598469 0.3674176602703171 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4403403736972885 0.5466236769465499 0.4304912318157738 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3255213214386719 0.5478358161565575 0.3706243890623726 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4378758003204678 0.4335687046025674 0.3689547625528127 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5557362250055619 0.3381545897247468 0.3679616094754166 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4455310309518236 0.8836216345644694 0.4337624933181716 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3261689009295747 0.8895575709340682 0.3689156542698503 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4465592034004278 0.7714116878218500 0.3705654446062250 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5523808741289868 0.6662983270142068 0.3680293931484970 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7720168143974127 0.2179093230772098 0.4333167478580768 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6546418557204231 0.2143582797906442 0.3672235004828991 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7744038195469423 0.1006863010857042 0.3695517823343956 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8874842069913917 0.9973964807986213 0.3691096530092197 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7761043571157493 0.5546065640321663 0.4329516032797501 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6544311880536802 0.5536150279817109 0.3704063024730487 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7749117468934402 0.4289443600805490 0.3692565585569040 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8844104768996085 0.3364146611771060 0.3682534488770097 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7741148536083178 0.8890698303213846 0.4330911885646861 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6637388220122289 0.8842867587635471 0.3684449278386130 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7772371073790370 0.7659890584554337 0.3689147632722993 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8851810834439503 0.6699883034379807 0.3689195606311652 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.7800236387771725 0.0013380748613682 0.5691454236291201 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.6713184147302322 0.0038762560253100 0.6321736238076523 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.7820451183903708 0.8849963551643074 0.6295601470068805 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.8950843595257375 0.7904029747414971 0.6323654934808581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.7792407958257060 0.3329756307877644 0.5684367893411519 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.6683468617458033 0.3449250637813629 0.6320883012918636 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.7839480035098738 0.2244180874324907 0.6313136216163207 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.8971014751075794 0.1184330815304329 0.6330008386530142 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.7801624672949568 0.6685410711732299 0.5678751330804832 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.6665393419637595 0.6679096433666858 0.6292576766494239 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.7785539592325008 0.5597253735872798 0.6313962794060480 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.9014645198343852 0.4531720422919980 0.6325978748811744 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.1112996133898981 0.0043048137992704 0.5693282570750611 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.0018475150774948 0.0066334820439097 0.6319189477729337 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.1101237490695947 0.8867658419222066 0.6321812761348852 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.2342769742617901 0.7821169558283075 0.6291644329919561 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.1146854676562110 0.3398749039345650 0.5662540163358538 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.0057688187442761 0.3373964646507785 0.6330084172890198 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.1157420154616798 0.2269800898484472 0.6306654579041051 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.2335798189381469 0.1265544626207878 0.6317513686377040 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.1243600304702674 0.6782802907044750 0.5666495323528533 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.0006592776751676 0.6779847536138182 0.6311367280346140 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.1231417056272078 0.5617059704810804 0.6307966015596314 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.2356719184225726 0.4551212269272139 0.6292509824699229 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.4487005049319701 0.0034350102400728 0.5663135514703879 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.3394534516220570 0.0045518528645310 0.6310021162084687 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.4450238674201055 0.8865606262365660 0.6329908768413127 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.5598916721957176 0.7901870294328271 0.6297417685986566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.4484528680568265 0.3425281345001894 0.5666929644667460 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.3276232922982910 0.3339762875315236 0.6311838832019012 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.4512238234144238 0.2249414526061335 0.6300994181938174 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.5592002158460082 0.1186240418162070 0.6317632361588672 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.4492724799800807 0.6647962649531070 0.5695038571012643 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.3311838057344765 0.6690508656307996 0.6319149253944141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.4526409929300227 0.5615900112525929 0.6318244487780031 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.5584308504431796 0.4535070008736524 0.6291143789646396 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9949560344660461 0.9889520819078688 0.4584659608339691 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2154630888804342 0.1013310496386403 0.4594564589054786 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9974662433789646 0.3236568955174099 0.4585656790671206 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2095415558584332 0.4343876666992977 0.4594398803205725 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9956802012217689 0.6564570141809708 0.4581886619725377 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2221565989613875 0.7741041428313784 0.4574175212339503 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3279077634708596 0.9916041232670428 0.4576131597342909 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5482943846927165 0.1049336659478084 0.4584987698196770 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3267509916248031 0.3248565828240761 0.4570672522584883 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5581177345201160 0.4418314587445330 0.4599222209228752 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3260828202953951 0.6600209174118408 0.4588695167361636 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5506720109183393 0.7673417208370833 0.4579087310635506 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6648541291990684 0.9882133927000777 0.4599301846231884 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8841084577546373 0.0997849961544498 0.4580877574706676 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6647141293277512 0.3275978374155126 0.4585946039479517 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8908893500892149 0.4445910251199915 0.4587911672470505 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6659906693103015 0.6619765685575436 0.4564190830759360 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8887594335053854 0.7764468354736462 0.4601298834894734 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.6716967084948100 0.7796555764341387 0.5402943761697947 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.8929662825185215 0.9003914674540926 0.5415970572217204 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.6693783794637810 0.1149706765065718 0.5419083197657462 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.9014032445972678 0.2313453057000524 0.5408807512262761 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.6672501115803918 0.4531460199054330 0.5412737881863914 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.8884828111116456 0.5627488463815951 0.5432386893689223 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.0022579924907770 0.7837314622382473 0.5405273941882991 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.2283313909027417 0.8882608838936678 0.5408395387831048 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.0081697383102266 0.1152588612365523 0.5403932508379691 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.2253175153784616 0.2231750074043564 0.5419645253268149 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.0013616085729089 0.4538850700817503 0.5405407919659736 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.2278837115831508 0.5650883604793931 0.5432976882303230 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.3417439615949189 0.7896456125298758 0.5425004409012731 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.5627003018084871 0.8973183526796631 0.5404563832105324 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.3386930618400223 0.1142134430263083 0.5424396990666556 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.5532570298293340 0.2223673095604132 0.5431029055168033 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.3367222996310298 0.4536630995696692 0.5409904518760401 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.5587247475371866 0.5665818358677899 0.5404805771217642 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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