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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 0.9960625530489023 0.9946849988229395 0.4027296992383124 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1141761187665561 0.2264950701089894 0.4023978574289124 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2230772594276945 0.1124076047929492 0.4023715306642656 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0011387782239557 0.3406794661326698 0.4001128940314596 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1134094776020730 0.5578266200861300 0.4008057217070070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2173139141961453 0.4500463789499223 0.4004476021175680 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0000744566934397 0.6629023923043552 0.4007140309350726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1089457012975041 0.8885940946570107 0.3994949234922330 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2195529682995589 0.7721139618672189 0.4031638902581691 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3280379378001983 0.9942844609924337 0.4035654499884757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4377528037898311 0.2199022421701942 0.4019869394020454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5507849503168342 0.1096686351980534 0.4010254606399491 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3354536463756888 0.3409997698236441 0.4011407045894193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4464999234105608 0.5622526920332672 0.4009685483792534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5478796511536338 0.4416965732824646 0.4032134650459176 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3328184858334208 0.6639600391425505 0.4039614297225135 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4402937439926258 0.8883744313505736 0.4016475126813184 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5461266442725363 0.7733697280214546 0.4008346148089164 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6709030683174648 0.0044716482119458 0.4032931290068622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7805762730478424 0.2237236918213439 0.4018041390160169 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8824937864329749 0.1107028947553031 0.4029825050512576 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6609264198713960 0.3293467375643022 0.4036677509243124 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7751941773299713 0.5503883911639612 0.4013276904605516 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8815442617845141 0.4462136506618429 0.4027419010244004 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6564785296531228 0.6605248217907049 0.4011364496153126 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7739687707640138 0.8880188196812359 0.3996838452748629 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8886653367453679 0.7777146369944404 0.4011271970362189 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.4501558056819883 0.0050564423202512 0.5961263702217192 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.5543077916082069 0.2204986746070435 0.6001688192818790 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.6673927947100351 0.1170643453402085 0.5987357703075935 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.4531994356942259 0.3359733693775402 0.5970220347726622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.5578976940776068 0.5535198893788794 0.5989759789790096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.6664032073577286 0.4475495512882220 0.5960811321084362 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.4419097113356161 0.6673743348436466 0.5984133122898806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.5559072546515594 0.8912798475453750 0.6012932272011735 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.6654117642323903 0.7733982560689950 0.5961617525314027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.7765536043984055 0.9966678127551903 0.5961783459293104 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.8924413810430519 0.2247503258500302 0.6012518960368207 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.9981156933833898 0.1088161472319476 0.5967416396177420 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.7793378596522592 0.3391455235840826 0.5981732974265521 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.8956393864556096 0.5531950105377789 0.5999860997515244 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.0010601675166172 0.4448886418853901 0.5977077402806655 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.7779162854867826 0.6701548468111446 0.5968074233415114 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.8980964951352763 0.8952548172704917 0.6003153912688048 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.0052441577550009 0.7834594224452850 0.5995457860860994 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.1167778201217520 0.9954590483103695 0.5983848428400200 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.2245611633542474 0.2157384538624253 0.6014872923630701 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.3323387569519314 0.1082103272116744 0.5966612782489261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.1105134883497282 0.3394402966133200 0.5992138647720681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.2173733281844798 0.5517464373994322 0.6006219817918265 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.3344612621234972 0.4394996347360881 0.5979433969885087 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.1112532725139738 0.6618642171013540 0.5972162293015900 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.2214044734702742 0.8858588215551672 0.6010031395350467 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.3360667833361267 0.7816918349198467 0.5988144621744660 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9944788905785827 0.2234766983149897 0.3882033711150294 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1077626242814500 0.1049394933020647 0.3883131748226218 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2131993700179554 0.9966879339742397 0.3882050654836803 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9982567176493576 0.5575073280860134 0.3890537423856474 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1067766186703982 0.4384095436108615 0.3888598735537622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2202097732346703 0.3356048034286642 0.3879149812279941 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9930721308440108 0.8897466956824426 0.3901624400775414 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1070520178172155 0.7711239064292604 0.3895649773355512 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2287040926947678 0.6734158640455199 0.3906614909257422 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3295633936595049 0.2239047662366978 0.3886149836801255 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4476048473445542 0.1160267762575345 0.3892936995537689 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5596983802433765 0.0076282196260076 0.3914975672389505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3385095144135258 0.5612123721101607 0.3917381174551850 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4436696081608837 0.4465168595345257 0.3888696568300379 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5560016008226090 0.3363992644624396 0.3878227054826325 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3288928362847385 0.8848140037655334 0.3892369658072370 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4394000278867602 0.7800380739079497 0.3897950125344828 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5490616200771086 0.6674314742355064 0.3901862712363656 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6596511361399188 0.2168457185389426 0.3888204128951783 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7727438420286880 0.1055021307785224 0.3902943076769707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8864477301481266 0.9950916462385596 0.3880651975262815 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6564060591555834 0.5519511856561520 0.3896243043921150 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7789054505882989 0.4513037390557377 0.3904640447059671 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8878509983684175 0.3283890327858628 0.3892278051544013 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6721140297231980 0.8939753265209504 0.3883562511662435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7793616676981278 0.7796328139482995 0.3895146322855704 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8870104286784133 0.6671983522843802 0.3894394484942479 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.4390251628594914 0.2148689616397864 0.6105950212605634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.5516226190447633 0.1096807219241758 0.6103459931158196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.6705665674806063 0.9965234010448374 0.6117241895668577 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.4472928297906650 0.5538661890832175 0.6116661025270657 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.5512025903692336 0.4419788302247625 0.6096392887961145 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.6769990493371706 0.3369885756263274 0.6094154479155915 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.4445799789132889 0.8857766997956295 0.6097898633824037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.5557338754984241 0.7801510103877993 0.6095539271998857 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.6662285391860266 0.6632210643033614 0.6111786960157642 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.7756251218319682 0.2261845663276947 0.6106567922322433 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.8945059013750093 0.1068045713593974 0.6092264423662827 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.0021876146143705 0.0058289706652219 0.6102585325582642 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.7830123081022751 0.5574055757320856 0.6096493350923419 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.8924458801314931 0.4503737307460856 0.6090083818664123 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.9954507228882862 0.3282687014260804 0.6110258147760527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.7767187739630248 0.8890011008445841 0.6087067117708427 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.8871781697131533 0.7725982903161150 0.6096425378894464 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.0023655594521534 0.6690125893582825 0.6113832672058163 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.1159792060801297 0.2248561353503386 0.6104763106207770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.2206696716491187 0.1148835886534268 0.6087600755974667 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.3322342383648912 0.0007956898248438 0.6093936366982150 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.1123462829870884 0.5507777766663509 0.6119807568139629 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.2173264891610457 0.4416677765775772 0.6111028583976752 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.3411593463586770 0.3369989250631508 0.6109871057940741 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.1172648494997330 0.8903994052807820 0.6116104783895367 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.2167609013164942 0.7739509106316129 0.6112287058004376 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.3292481433344581 0.6605901770985377 0.6120942533502861 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1095430609359139 0.2276629597990918 0.4307056303194180 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9894135669137004 0.2208238408661804 0.3682382152000950 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1060281879656456 0.1032301119560577 0.3679874386044165 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2251569194355472 0.0104852644062363 0.3693967164807067 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1082615208753797 0.5619418798086045 0.4299594560585136 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9943677429156663 0.5547134618842301 0.3688278300644972 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1111519767350978 0.4366796456872929 0.3656807343321969 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2194911499328572 0.3361727288895203 0.3678851380137061 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1143467658972309 0.8873894278673401 0.4299654738647176 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9952571099067808 0.8858583393270306 0.3678798442789379 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1067559591694345 0.7778849476758188 0.3672469790104254 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2235869082599185 0.6728870390886174 0.3694089565790492 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4403470408653419 0.2274276119356186 0.4290484889450022 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3263694113098901 0.2178253812640932 0.3685495190719012 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4457334745888558 0.1141027962443029 0.3691607902312917 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5564387831975529 0.0051385320661071 0.3672740720130914 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4386507105169372 0.5548712118234044 0.4316238880535170 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3269023915368841 0.5538090686211004 0.3684534273602654 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4436302640241046 0.4373256313754015 0.3674703435006846 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5565259824103516 0.3347901324102412 0.3666336280337748 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4405057781829171 0.8910594145035174 0.4295723382927699 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3285536461455867 0.8916123672113213 0.3668622059904523 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4378124253897166 0.7764816485010102 0.3666059532290262 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5571663441258667 0.6671971466106665 0.3664527807123414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7726349608811086 0.2247394054271596 0.4317124117614000 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6624959681829926 0.2205870350797766 0.3686643387779878 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7794310166096372 0.1141968627982247 0.3674494501449178 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8822373331859124 0.9986529959832611 0.3664070298329757 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7758457305505965 0.5511811272688997 0.4312466958673495 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6655162758632153 0.5573719549601848 0.3661643320495063 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7711379189469763 0.4350668490771241 0.3680336856899055 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8907555379420798 0.3369397948442406 0.3665454783663360 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7754361398893592 0.8947578305517626 0.4306950509368956 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6632833895385225 0.8939771952814656 0.3661509437104156 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7793729190211613 0.7781220352466961 0.3677287338324831 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8930486534512895 0.6644001796468033 0.3677740750836311 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.5620027870355839 0.2261363036420879 0.5678149173418396 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.4397568019335050 0.2266326161238750 0.6343894162720234 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.5567410540264368 0.1065240327680979 0.6324105104586049 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.6747149569723545 0.0043666484917349 0.6334453982980410 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.5515648168321874 0.5497317864908229 0.5711284502474200 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.4500766646479070 0.5597589834585315 0.6329845961320872 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.5543801181001344 0.4441074593134102 0.6319874472418631 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.6723059258492430 0.3413428389032000 0.6330624713727149 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.5550742692003123 0.8817492930373224 0.5698496623993001 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.4497728512880229 0.8930569648912676 0.6321541577826565 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.5507033588795903 0.7720978984402392 0.6308309197107859 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.6689029579925366 0.6723015815643476 0.6329477957899047 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.8911381676751902 0.2249847748579953 0.5692439362296750 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.7692545244457780 0.2183123383211029 0.6313838038352797 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.8842903448049307 0.1012418074289106 0.6331007892581735 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.0054427694031218 0.0001928309275036 0.6335803831749105 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.8914311073427535 0.5597235009047588 0.5700469069585141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.7741951919123612 0.5496687857223128 0.6310105248618229 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.8903932596403902 0.4439785081594268 0.6313815522021095 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.0105567913173553 0.3370525237694850 0.6341471858001567 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.8874037107212661 0.8920765742917616 0.5703502520028428 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.7771309291678757 0.8874236056646070 0.6309191642200098 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.8915195573758479 0.7747926703278488 0.6332879603905835 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.0048932411893855 0.6761813535118294 0.6307988316423175 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.2244898228093172 0.2257476895588893 0.5680351618406051 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.1157118868725024 0.2270662147909754 0.6338838405257479 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.2171119007774829 0.1024419103428257 0.6341139283790118 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.3429754207199450 0.0007995747325436 0.6327123021061422 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.2225891601373622 0.5534771456765705 0.5714144019698086 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.1169981723273342 0.5593582606931794 0.6315279796866153 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.2180015241777951 0.4370966122012593 0.6337907610099616 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.3331719442723690 0.3377642032599966 0.6335208977758234 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.2256905242624825 0.8870176887449313 0.5702547799221908 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.1061867249656874 0.8881859784505705 0.6330880606115903 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.2246743251091355 0.7684253318947010 0.6325216934001127 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.3357769762972423 0.6647028528264041 0.6340314991740312 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9971527315395978 0.9954134909734503 0.4588494458743550 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2282719078536402 0.1177886623829467 0.4553807928229088 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9990350702265675 0.3372329384010439 0.4563746501171180 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2130299259252805 0.4379944549650122 0.4558014599181082 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9995348325115117 0.6696396628328330 0.4585701810218608 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2235573156894286 0.7855189954945382 0.4572310393300602 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3331892832133865 0.0011765540683386 0.4567803858981347 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5480953702242886 0.1093020697560107 0.4554912240430600 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3381311941298282 0.3398732664722424 0.4566876168700356 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5561791794572495 0.4488007439286386 0.4572482549830840 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3357737109001299 0.6676097045730153 0.4587117004339778 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5570237657237808 0.7787687085172722 0.4565119033274500 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6674492766268574 0.9996686795053565 0.4585511297358190 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8945513748148354 0.1171631509302857 0.4550463855997823 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6594726269912142 0.3320047274161890 0.4580291593369630 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8908329403378060 0.4407852978779084 0.4559529938941576 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6688843074420641 0.6649199798892975 0.4584958139344743 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8863304216170071 0.7745921026288712 0.4566305204791385 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.4434465315305525 0.9977260739855036 0.5434017347696019 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.6671184590016122 0.1156527263865883 0.5441108181779655 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.4485110975694322 0.3328532897084008 0.5415539421908671 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.6599624279917561 0.4369163748713452 0.5421997129684655 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.4521664096755043 0.6706706882444337 0.5411210314230946 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.6605381006700684 0.7715368022991548 0.5449278318828074 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.7739990833034197 0.9997421109848866 0.5438829356979785 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.0003016973280817 0.1063593274073066 0.5416247339635707 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.7799690394138682 0.3385475948970004 0.5440195891333529 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.0058710682435975 0.4468771897219609 0.5439076260599192 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.7833038096689733 0.6667222856717059 0.5440327263250595 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.9962629371469031 0.7745044276593905 0.5426972406245559 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.1187639123149535 0.9988677333633208 0.5449077839478090 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.3347473245248557 0.1104706423089280 0.5417205856159363 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.1149483036675314 0.3394396696442678 0.5441467373730284 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.3341274800359483 0.4480624230017273 0.5417889775231763 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.1087734050601725 0.6642681282551498 0.5416019262914685 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.3298429052945413 0.7703076659899475 0.5424306439115881 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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