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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 0.0096407450560523 0.0038292972135694 0.4047629704676302 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1114081449111565 0.2269232712499303 0.4037975632733016 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2282451842727157 0.1088863004490662 0.4025078150791998 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9999232515590226 0.3320385335125086 0.4050532576948567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1163253739304985 0.5545459053500537 0.4032200342476299 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2225073265505961 0.4472341030829618 0.4044595720063001 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9927860024705865 0.6597548529786138 0.4060231792963903 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1142994944827657 0.8874156564581683 0.4025751279200346 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2242045219121250 0.7803259552460079 0.4040675281431060 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3331515957404352 0.9955883565619671 0.4039219902473735 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4428271808794382 0.2271750195815792 0.4009991793929103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5540790640978817 0.1138223105875520 0.4047244838469229 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3383315352329076 0.3344576426965561 0.4053165571594324 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4478143263245628 0.5485625507014467 0.4036084918920926 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5538261904819636 0.4424245762622631 0.4024913444468168 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3362590359471975 0.6677700013786854 0.4038966649595155 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4510394275757285 0.8865017798041001 0.4042719480762675 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5537699621253653 0.7689780919275668 0.4046111708687297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6645125150633886 0.9950234177092928 0.4036914535173328 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7780262668784484 0.2258740771342600 0.4039057815084448 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8888434704874142 0.1151230046613883 0.4032941942328889 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6705853683817978 0.3333118682940425 0.4064348600955124 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7847910817512476 0.5542521090421402 0.4023170627592417 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8933355368984612 0.4398165757966502 0.4039032223512353 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6698781216472541 0.6622090048190640 0.4048039438517108 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7711554363273996 0.8832608498973821 0.4020501536945371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8900455130899502 0.7789902752276175 0.4038209622040470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.2211745953833411 0.7795354348965156 0.5946089239224102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.3248210733970011 0.9965637770307694 0.5975627960676512 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.4433473538124406 0.8976902006282039 0.5971700696277727 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.2273509433660006 0.1173432117283014 0.5974532219378201 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.3238259156216123 0.3281370341980580 0.5966630641032683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.4392009671457667 0.2231493002429451 0.5940575056802426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.2195434428608052 0.4491276376160460 0.5950128319733209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.3252935118199617 0.6653119270962350 0.5967247957196974 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.4438304088041456 0.5607915440341057 0.5961956698909926 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.5554897071579896 0.7792413659183008 0.5955142232979184 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.6711282742172057 0.0078738854027682 0.5965536338304160 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.7812416457173773 0.8938541173187091 0.5939130022033827 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.5584915203357258 0.1140494353455751 0.5940079165306373 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.6680179406235404 0.3320609081646990 0.5958399172254165 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.7812041620751650 0.2306841215661316 0.5956399180628997 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.5558638956282560 0.4496667396782590 0.5971717400270193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.6713881739284102 0.6739075817302778 0.5978180074644389 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.7734892036324278 0.5503132034550631 0.5957882959944132 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.8840328352830661 0.7827926670297771 0.5968308958189048 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.9973112413680871 0.9993450089333764 0.5977530191005352 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.1131043272626413 0.8881029526611374 0.5969184442507721 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.8822815883314187 0.1107149707904077 0.5964400693959069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.9923983717398303 0.3291197117911917 0.5986149975193404 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.1143569018870222 0.2244442280245638 0.5964968191195539 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.8919259442473718 0.4489341960948793 0.5952978962287959 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.9944326145841845 0.6650565079453190 0.5981157478837450 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.1079287915975422 0.5544651046914071 0.5957515734809007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0055593516001104 0.2184889329069511 0.3919628103866134 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1074699771096649 0.1031943293961923 0.3935965711281881 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2224954002981007 0.9927775682399954 0.3929841084365471 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9981690471441980 0.5551951566404667 0.3919751429092131 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1158729840648917 0.4391394497889900 0.3915753280615963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2155744124756045 0.3272199511200785 0.3933391447305594 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0019560561143636 0.8915581820628673 0.3939191578681254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1149308324555795 0.7719272121665253 0.3919562482669513 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2263543468883470 0.6635667313787714 0.3905903980884766 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3361375393143042 0.2257020496466632 0.3906140686736769 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4481731215193098 0.1029785087607388 0.3935131900722664 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5519075784716645 0.9972026843647916 0.3902739757535831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3379961384927815 0.5606019054746582 0.3937314442107002 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4425809650805146 0.4416715187032676 0.3940808391250543 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5553965403159353 0.3375304619024834 0.3931886519632649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3410963843522567 0.8898061901040586 0.3937533289756134 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4462679051769453 0.7703913908571974 0.3920709810175215 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5589445415868266 0.6671965784763323 0.3915427834537866 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6643301734451109 0.2205624590373189 0.3905462349883780 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7816553794249675 0.1082135928007441 0.3937256478284208 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8932998502453138 0.9921056861819157 0.3913585093625085 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6635340596026663 0.5493973874223107 0.3925545100023777 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7791212255262250 0.4415712380648381 0.3913423617363316 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8909610494335516 0.3341595276086970 0.3937924343204848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6696323477069710 0.8845299850551452 0.3932502387796212 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7783143157911817 0.7803111920669167 0.3930321566209728 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8913235232524521 0.6659022062594135 0.3924392320479169 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.2156775105180998 0.0002749522789659 0.6088921506493281 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.3371530819880802 0.8940474600877988 0.6078729051689008 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.4430464564745758 0.7773277664423607 0.6092686093322091 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.2222160900182489 0.3419337490458658 0.6067336965424041 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.3327320575377681 0.2165284109920980 0.6060078893625596 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.4389776138222287 0.1107382492601084 0.6073363666214423 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.2248666701452442 0.6655270737437828 0.6097535338157030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.3416799082338207 0.5637965999116203 0.6074516821024354 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.4428964344655836 0.4463881857766051 0.6078167748450409 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.5475735839397217 0.9979144848933206 0.6064630861498047 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.6726960949293586 0.8944058845658079 0.6073428042540728 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.7726631129900803 0.7813111858627992 0.6059509820752933 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.5492411769987545 0.3308146827296923 0.6085809793801836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.6594596322239402 0.2176398650547011 0.6074749806306255 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.7811012477193707 0.1196563006976610 0.6079895091913087 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.5597215005273746 0.6705180038043310 0.6059087082023145 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.6648541937605886 0.5624959085788827 0.6079270711240844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.7791903700061189 0.4402985267552647 0.6096761560964139 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.8912810140141576 0.0070165906247387 0.6080506477892971 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.0073481103650918 0.8971524699301296 0.6072295762830743 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.1092483556448933 0.7795212485249758 0.6076009737286000 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.8913288273356991 0.3368115580386607 0.6081013012792387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.0064247926824725 0.2278903524984636 0.6094257150328071 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.1093196253624244 0.1167251087696606 0.6068894255872329 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.8904239435347961 0.6643103593484700 0.6072183978913980 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.9957665775034561 0.5526716890277072 0.6088954830637283 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.1095349354062902 0.4497225073868383 0.6082816563322443 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1074532642147855 0.2199326873795063 0.4346485494986410 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9931323266012517 0.2222078660142927 0.3706731912908925 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1084825163887452 0.1079490923050781 0.3695096187628616 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2304603692346437 0.9978126410347539 0.3716505927802096 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1212404296687039 0.5608351740171093 0.4318687072025116 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9923363374936712 0.5509512486810952 0.3687876468962029 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1095294984377636 0.4401740795141127 0.3710341147330916 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2314693294852543 0.3372447639896156 0.3713186700163023 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1179998441740119 0.8877193875020949 0.4321363805103240 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9948124226403791 0.8864310844452086 0.3699046760986350 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1110496548087763 0.7693722087820206 0.3699133430123929 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2287598611009357 0.6680571456165940 0.3716784036848121 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4419074427927879 0.2159575283935351 0.4330605124310886 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3330401384773923 0.2214035799433721 0.3692479943748145 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4385797642750376 0.0995348689792772 0.3685268883619039 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5649476136552606 0.9993158952221953 0.3690925662576061 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4527016924481428 0.5585714299452045 0.4311712258759356 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3359833779095320 0.5567057529427296 0.3691856619952258 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4441952474158659 0.4322069468200230 0.3697963417428236 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5633245542754659 0.3328459350167209 0.3712716281660395 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4372620531921593 0.8802026647281206 0.4333444660151543 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3304202335136589 0.8912935550046105 0.3710786962150583 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4403739333097375 0.7711418271411681 0.3691018644530848 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5588982102106953 0.6616551510990375 0.3707994373158194 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7787105326198445 0.2263242659257080 0.4343532695150832 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6682252047687273 0.2192921619374312 0.3699573978541252 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7721518263787019 0.1042987630895102 0.3714781008054481 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8954805642210345 0.0017447460038087 0.3712434452014307 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7771203970681573 0.5470077795548437 0.4327005460807168 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6663011934781273 0.5481188176501416 0.3703247268247929 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7780836579931570 0.4457193452826168 0.3714030905101557 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8856055363171274 0.3292549262277663 0.3701707579549233 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7846813188269367 0.8911164545839886 0.4322789196992429 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6644386841169841 0.8858815309964445 0.3719322181979658 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7799765653118158 0.7768562236732074 0.3714070746696583 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8961849274596857 0.6663346690322837 0.3701146705049750 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.3303505713232650 0.9954773828075874 0.5680253702084088 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.2251349448393034 0.0051054269490386 0.6317824257252594 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.3325807167913333 0.8934370034597515 0.6288977786522625 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.4498393253898689 0.7887885337936411 0.6281802960374676 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.3372535244972512 0.3382291254034028 0.5671821335871309 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.2109895704695049 0.3335530326960778 0.6297549508969701 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.3387008512465373 0.2278191116070311 0.6311547457600422 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.4535986612904958 0.1227450011062555 0.6284328069244998 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.3326270617814903 0.6626483438561600 0.5675261198545412 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.2202989062602667 0.6751753564027413 0.6286771168571302 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.3275612229517785 0.5513818459533043 0.6290800247271037 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.4507957523683992 0.4495870923032974 0.6293043094431576 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.6695541991387780 0.0042168028078342 0.5666405492934211 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.5544161304552575 0.0080165478378151 0.6285768110480530 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.6623780482414579 0.8896608844974991 0.6307356580947839 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.7808343557630376 0.7773734854628077 0.6305928827998489 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.6628882269559312 0.3310264002777488 0.5677526741421459 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.5567350114115734 0.3376532344012602 0.6286220119728171 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.6660078070416765 0.2138453485864258 0.6309443422601586 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.7757079704897831 0.1116794858137555 0.6313241351870179 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.6687713648992555 0.6633253032881965 0.5673714064655535 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.5569036011850386 0.6699202272177961 0.6297787894517706 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.6713741137022536 0.5564641395336081 0.6297595186880133 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.7737546513627479 0.4488591536737181 0.6285988034531251 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.0016404275279372 0.0006938866601772 0.5657251977975568 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.8811026099729310 0.0047740368124901 0.6281172157517290 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.0003569808864349 0.8927002928479558 0.6288656253268713 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.1173568081696516 0.7870694615398468 0.6315674974950236 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.0015876000563125 0.3337811476278734 0.5655700224445656 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.8820811834585069 0.3340907959404396 0.6287293519885698 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.9935668221957512 0.2204609309273175 0.6319552387231199 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.1120325011167543 0.1173915486460374 0.6296474911653992 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.9942794042330647 0.6642821458724892 0.5653540525163155 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.8891140551846187 0.6680376209657155 0.6287659360361245 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.0010816955463890 0.5595696677153567 0.6291476389232665 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.1081231520727705 0.4435761525065852 0.6280874632514633 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9990652786516863 0.0029814453767122 0.4587852689500731 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2269611548469598 0.1102725772913837 0.4608138477881351 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0038639635760335 0.3256773120537333 0.4601467577533612 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2232283512906396 0.4401023030164842 0.4573862395601266 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0032701449528506 0.6650498817067290 0.4590418318226280 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2179540296604017 0.7770753559997026 0.4586437839320280 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3362861932494044 0.0004470804286960 0.4583719661913304 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5559156893547422 0.1148480796823833 0.4582459643028731 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3421029416584324 0.3373099072623282 0.4589027202518040 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5602419884637032 0.4386826044335616 0.4605134453933528 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3340060931313216 0.6685090336319608 0.4604456943531532 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5547337371874425 0.7815374004687954 0.4578466992717178 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6638938844038413 0.9926725708305736 0.4590212227772207 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8850737812786905 0.1053907176806646 0.4607701895837705 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6654598914540556 0.3308190241803057 0.4608446298967839 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8927301490573434 0.4420711215605641 0.4585617619305895 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6706406893971116 0.6635203827099375 0.4589689917882654 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8955229253756667 0.7759792223892679 0.4578905411781260 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.2187746161779474 0.7805114875799891 0.5421624745921205 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.4399543135960787 0.8942249490601385 0.5420704034569680 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.2184581166714501 0.1064627008440979 0.5405042457463770 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.4509142207685373 0.2286348224535794 0.5386592423430026 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.2225258200200197 0.4417224990405748 0.5397835513421824 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.4476318491976176 0.5626136709751363 0.5386860462525008 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.5538373856867503 0.7739773111352726 0.5422409104770609 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.7806614941734070 0.8916002349025564 0.5416068197470937 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.5558806957056793 0.1101255641065098 0.5390133724520122 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.7711657883765923 0.2216099020412080 0.5392272310967307 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.5520309298142785 0.4458555578996728 0.5401096632473983 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.7776167155314657 0.5568380665921341 0.5403312558442422 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.8852039515641039 0.7785963678296917 0.5427662929939094 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.1186374438405779 0.8958031905341214 0.5393728333097340 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.8850479995892244 0.1188705737115104 0.5399068893041873 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.1040203110470628 0.2202018908639298 0.5386056148604862 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.8847227455848500 0.4406818963189971 0.5411298186919242 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.1115122414593891 0.5551320044370524 0.5401860327074922 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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