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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 0.9992593887386986 0.0035865191358082 0.4076713689068718 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1136977677250116 0.2223934235607977 0.4045075349223160 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2245153566280254 0.1039284554119451 0.4068232061923435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0049653484069515 0.3306564662772323 0.4081674163433801 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1068285241849385 0.5483581641130304 0.4058842637927993 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2215391290125369 0.4439435806352863 0.4056307674074005 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0042456908335847 0.6687897227799630 0.4069322160386901 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1151327958504527 0.8850183427805823 0.4064590501604959 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2240204162878586 0.7735297869074319 0.4069260210614952 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3298230157808907 0.9996284494219378 0.4090396656670297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4426576751681591 0.2257506073604403 0.4045503694252426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5595653916869378 0.1145210476396285 0.4060663265352712 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3332179916236636 0.3310960551695211 0.4086768740199153 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4463276228218012 0.5564760523741156 0.4052596681005237 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5523776400874043 0.4420449459589950 0.4055335951057504 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3345139329160133 0.6618731083438935 0.4062712305908046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4466787727026110 0.8866650680019617 0.4071871012599590 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5579616954964020 0.7795194465754068 0.4093263990491093 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6649556132115507 0.0047540494533156 0.4095361910671594 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7768023207310060 0.2172277610403115 0.4043070334716550 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8895658034393363 0.1146752511937698 0.4079775855167119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6755651552683553 0.3369048990619099 0.4060749560527963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7774767798584137 0.5524625356573856 0.4057300781942253 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8952946692526673 0.4502033964951351 0.4058518792165643 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6643144235547122 0.6673315244293762 0.4082702732846465 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7772774125180333 0.8918120313064750 0.4074332967616241 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8896939892684084 0.7826682710023332 0.4054792819930724 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.2258671011275621 0.1122921311719646 0.5908063752444295 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.3370752525881829 0.3368905658716671 0.5946230904115313 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.4504263189926957 0.2263662007237493 0.5915723920424671 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.2181861303547927 0.4504596064320129 0.5940099671192463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.3352366542838973 0.6619917649071135 0.5940260710995109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.4460776646480646 0.5542339156067698 0.5941208559458103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.2225960844771176 0.7730082002200277 0.5928948347731092 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.3276287321816794 0.9983379049306762 0.5950318419400739 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.4432403596997260 0.8914282836394929 0.5930221892995676 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.5534226637969001 0.1082218946346315 0.5908643501089107 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.6656240358116092 0.3397017255509553 0.5927899909070904 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.7784350931887186 0.2280188801955788 0.5921130901677804 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.5493438981200379 0.4378266284467460 0.5934713405678049 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.6635062421038831 0.6648830704000238 0.5940295774903439 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.7734484978614973 0.5544754073411748 0.5935522355128718 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.5555087139560618 0.7845380474179185 0.5930593538312361 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.6629222530044045 0.9954408132379191 0.5958202262119405 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.7804811214555032 0.8960847168555978 0.5931815847209451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.8832871260663947 0.1084666613918467 0.5944418720749092 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.0030770594736552 0.3310794670209224 0.5938331311339400 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.1089685692942778 0.2292634973996148 0.5905091578135021 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.8922246275929997 0.4426369167945923 0.5919651685148520 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.9960873356703136 0.6604759710411153 0.5928907674274609 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.1064892961298892 0.5572326966864961 0.5933414598200284 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.8954497032947447 0.7824100260961933 0.5916141962442074 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.9944751694648031 0.9968593382699619 0.5928685069926387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.1083887693741715 0.8904192302621486 0.5909246216700699 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0038597289944111 0.2175623510479762 0.3932231425503791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1099697417475142 0.1136059784425219 0.3947447754636479 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2266609316771085 0.9998472665544141 0.3960587748012261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0000670222192376 0.5601909931868299 0.3957157933644849 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1141888055738296 0.4409816515128130 0.3935370184456037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2161136441162637 0.3274509618638014 0.3950307730486287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0041746006631840 0.8863787723169341 0.3961868632033974 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1179522800416372 0.7753649313703866 0.3953916819402357 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2264927145543797 0.6694370824496090 0.3966422529825440 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3293072921222026 0.2205741557718808 0.3944092388479056 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4469711223688018 0.1109495638301444 0.3953898442734229 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5643776897372447 0.0065745209306733 0.3949051309993797 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3307222401320847 0.5537719466984897 0.3966841945644461 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4389818818349555 0.4406685282373253 0.3944222841739593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5505177869026274 0.3290996939929178 0.3959580863079619 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3290865889098596 0.8876567018548760 0.3950977194298544 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4491799373312826 0.7828964239808995 0.3941970641150263 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5560095690432929 0.6735537158606389 0.3962642296306100 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6694128433183724 0.2159475390886056 0.3963630850933134 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7778109277790055 0.1114148089983833 0.3950734032203280 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8918474375729810 0.0003233941945328 0.3956320033473590 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6665555373289526 0.5622022960808498 0.3940310857284183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7748659975058771 0.4421355286787309 0.3970397055563749 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8937895433418815 0.3359614050049621 0.3936874643878545 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6650121882342338 0.8923774905922263 0.3945566406225964 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7830899213966170 0.7807879977685185 0.3969612212188180 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8940135290004237 0.6677610987684245 0.3937526685928948 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.2190219231788142 0.3321909815969028 0.6057037175734806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.3312097414423650 0.2195562139298093 0.6038943404831827 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.4494332514777311 0.1143724879553363 0.6059543439945184 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.2233570492581108 0.6644028028091210 0.6053311657158269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.3279968217569602 0.5583305077050219 0.6042905283700396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.4432161657619380 0.4483123905056907 0.6057630043543637 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.2227072339919208 0.9968232583861685 0.6030144496647891 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.3325549297046763 0.8889318843307545 0.6058985906389801 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.4462330672716478 0.7769848020758336 0.6063782420074673 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.5471441963631767 0.3278021450605766 0.6040309262017304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.6643005188369507 0.2178640813774650 0.6043972088483106 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.7793683009054031 0.1068510012005579 0.6060817067917955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.5573294672865798 0.6652642240964568 0.6051160461007234 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.6659342315220746 0.5604359713470656 0.6043094882910327 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.7691323686815119 0.4397036846988038 0.6030878220345534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.5596326545428252 0.0021986422279803 0.6051559458151241 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.6709585576041655 0.8899876706522616 0.6036221722502307 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.7764338639150754 0.7782942289148936 0.6061279179408547 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.8851762621157078 0.3355146006909748 0.6061210707063488 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.9956458515743326 0.2280107388555949 0.6056136600542196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.1074388142438513 0.1061657548495700 0.6066045703725754 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.8923025791849839 0.6659334634858307 0.6063971038543143 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.9971781418862299 0.5570867426858169 0.6050767906458552 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.1055621098597750 0.4421646595265309 0.6058831277920870 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.8815521115015003 0.9978729592470005 0.6062678682670382 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.9999338432050739 0.8892861089998998 0.6046812978781577 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.1129079385268128 0.7771605806783352 0.6048555645547239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1186792414053072 0.2219569513049978 0.4339104482739971 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.0006614172047275 0.2194541415288252 0.3734396758748922 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1107053565943176 0.1016839837855221 0.3733013812840994 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2286691153489856 0.0037412359279894 0.3714972847681761 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1097909924522255 0.5486612013155749 0.4346251801264717 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.0002638129927821 0.5612437617194665 0.3717455829812461 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1194185814188096 0.4469304758184914 0.3741255778421922 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2233986644148368 0.3295049602869203 0.3721537563042591 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1093407087850871 0.8938721829638079 0.4362534553458272 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.0019532623075027 0.8846071606951303 0.3737027543322975 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1161471017099844 0.7731927657439530 0.3737704215173003 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2311609805215785 0.6747684462234533 0.3716737763649152 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4463795074429079 0.2269003227517204 0.4358543422118592 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3377567151616806 0.2226868251492159 0.3721537127187889 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4408012749050824 0.1048673613931487 0.3738114938931036 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5664287940457144 0.0056834197700195 0.3734870613366196 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4422469527580947 0.5526355329675740 0.4369029867418485 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3361160283131360 0.5569513081349136 0.3711969835077467 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4504212119497564 0.4445878378238806 0.3730488109990928 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5653417306345506 0.3361137579145154 0.3714028793103053 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4415060884399118 0.8868378512480346 0.4345140596283426 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3281543579096764 0.8929399853927921 0.3718492330942774 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4491119020318681 0.7794394588013339 0.3726537605555572 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5666810153329606 0.6721611641763521 0.3740695512411918 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7746261136390197 0.2216275566495317 0.4342415805351421 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6585899809423653 0.2162474182479386 0.3729977176669689 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7829545946723218 0.1110816691898525 0.3737257990718216 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8951848283168776 0.9968925999510260 0.3735320797580283 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7815076784320344 0.5561186647040763 0.4345668879371574 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6567752867911547 0.5489237036755932 0.3737466375681683 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7791461245412268 0.4383481404624648 0.3743559170240529 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8970293312321205 0.3320528402865404 0.3729397189994832 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7824415950840151 0.8928423026916306 0.4342181819506039 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6670766182585798 0.8923292181717112 0.3735018452102776 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7806802872682203 0.7697565424110586 0.3739352480763468 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8921748221753169 0.6637093806203476 0.3721528835422035 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.3352524444438867 0.3360438954511825 0.5626356958878822 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.2126148538131440 0.3264951800424274 0.6262486309899005 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.3269673543944180 0.2140430904761401 0.6278231944853290 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.4395936978749576 0.1143064154807119 0.6262597766167410 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.3351970168073025 0.6662551109646055 0.5637904163937416 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.2172893188762519 0.6710564884171921 0.6269526466901358 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.3295011956205544 0.5580669546955163 0.6272782392315150 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.4388077463074088 0.4434468249016436 0.6268929537473267 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.3360434048264224 0.0007405962483842 0.5636238339002437 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.2105719488431336 0.9957683106957510 0.6284526995153645 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.3314145144888508 0.8860195034119084 0.6273471435865665 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.4471504517135286 0.7822261236452627 0.6256135938383366 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.6591233231380815 0.3323347677378016 0.5643111304702183 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.5534673295112028 0.3286861302370898 0.6272309482306375 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.6581518427604464 0.2135624825523489 0.6279620995005910 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.7775635429886807 0.1151176490578989 0.6277180228453682 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.6664985407545989 0.6661288167999178 0.5657491291513432 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.5538628962201960 0.6706917036885870 0.6264696716204324 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.6583838774199194 0.5499014006830306 0.6281381883458361 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.7805347939086562 0.4511872748673666 0.6289142478673985 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.6630217062324865 0.9955070787770012 0.5657293135537806 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.5516139846232165 0.0020326599811529 0.6284034290618437 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.6683359173558747 0.8904183769896616 0.6287525052369919 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.7734308450371249 0.7788137443815719 0.6261415689818947 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.9978273823910976 0.3364287511683220 0.5641582296754082 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.8869095179317656 0.3322531305935682 0.6276920592431755 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.9927879307329948 0.2133675038975348 0.6277743695888400 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.1101777681759312 0.1108296028687314 0.6277096943475203 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.9922820647996627 0.6602965002116254 0.5633219622017213 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.8778155098859209 0.6665024841953010 0.6276220643247483 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.9965816594623758 0.5545086643753836 0.6265347719300900 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.1099152323876986 0.4495918347966307 0.6274747617139362 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.9957643985411577 0.9995469547056907 0.5634333965880886 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.8874430932414312 0.9972565693747840 0.6266882766105610 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.9961329920338432 0.8830424824138831 0.6261555429344566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.1124143993966537 0.7749670798415732 0.6273060906390494 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9971236138007307 0.9934705982451681 0.4607904136823515 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2279649490293212 0.1169134819499546 0.4609546047741145 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0056665041315124 0.3349159201645985 0.4626193768886936 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2277061420011124 0.4398673065480938 0.4621128255193716 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0009887083954440 0.6656000774762404 0.4635115387660931 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2203239586775596 0.7728889824335564 0.4627412257930190 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3316309821063005 0.0023966098255471 0.4636260655479854 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5613746007264691 0.1133648629567154 0.4639338015553308 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3363483296742305 0.3397097054130241 0.4627190704102535 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5567011248437223 0.4377590647392436 0.4638262771387273 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3344530847790833 0.6702610051567734 0.4622728465225267 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5611315284288787 0.7775446017229661 0.4603982575185273 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6773146938221837 0.0054326474196383 0.4610763098068529 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8978616481595808 0.1179009433317807 0.4633295952076676 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6741345547157911 0.3375043727250276 0.4615721708741761 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8898078194674177 0.4395735291961508 0.4638846824829309 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6637170326368400 0.6619270292966091 0.4641051251547287 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8925343453569855 0.7787979504423698 0.4629288439024966 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.2206679262577217 0.1083796025171260 0.5398033900086802 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.4407901341472904 0.2237828459735474 0.5366296746218491 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.2173295126593749 0.4380029851008705 0.5377123917238444 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.4455778686417459 0.5563244669199292 0.5374991445980924 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.2152211460262303 0.7723486106434718 0.5379735036777129 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.4445397849845023 0.8904282134760713 0.5394505938456957 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.5513058332019162 0.1059003302423775 0.5366706841775831 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.7782773151892202 0.2173357236069841 0.5371368261994526 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.5541082477059975 0.4413166028194884 0.5384138680220443 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.7758365155100848 0.5605010263464349 0.5376038514496621 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.5570885615271493 0.7762169058924451 0.5378018218851029 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.7719112079132758 0.8906441419275645 0.5374473355830900 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.8910421512479213 0.1102526755592750 0.5372013753907056 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.1125591093071563 0.2278218610768014 0.5356263838689593 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.8807197461484733 0.4427286211820624 0.5364699446332245 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.1156796530892342 0.5567815928111594 0.5385439760668473 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.8848990507881571 0.7726343949998156 0.5358749117688106 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.1082445779228165 0.8821996896907500 0.5364036758595315 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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