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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 0.0054290716478383 0.0073718062981907 0.4104492712420273 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1061996568691234 0.2283254090763456 0.4056063444235423 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2202072086301668 0.1179807057229371 0.4077374624143526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0002575655989880 0.3280446837040670 0.4096600940271013 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1077895899504030 0.5514501646948328 0.4066915747569037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2255021784752579 0.4526183312083319 0.4095773349682327 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0036523531058700 0.6742669045732083 0.4076389901946576 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1143789350218968 0.8924481972420901 0.4061583658553783 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2296828769282245 0.7862243918097435 0.4089528596565708 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3269009457573727 0.0034559092045064 0.4078375481303453 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4406972378890018 0.2203232174067793 0.4057284588806689 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5533644636367415 0.1183551644718542 0.4097117632888314 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3258971190247651 0.3280015911167941 0.4083302153067693 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4488584513084295 0.5567896728081151 0.4077329146101931 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5545473846098075 0.4468781862924827 0.4090795412963956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3249397932640675 0.6632903981320040 0.4089131788323492 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4460312027427391 0.8894806641189292 0.4058820272651396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5590434004842548 0.7831543891756366 0.4101757152782057 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6722764851741807 0.0077568075864627 0.4084422524641020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7838344971815875 0.2294221777794462 0.4065053631950965 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8810793507737166 0.1084846007751930 0.4101445773236058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6581837139255903 0.3311367715836441 0.4085179814148820 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7794700240714406 0.5600468261003071 0.4082754564997509 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8790330650476037 0.4409211135123745 0.4082589753433644 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6727885750556621 0.6738465821645856 0.4086313719962343 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7766876155694636 0.8885239852704745 0.4063844660633045 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8881969470370432 0.7755960473058969 0.4093533733518594 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.2205163989463901 0.5543654977246998 0.5915150716465204 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.3371191405946897 0.7751117982813799 0.5907499473621103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.4485757816956696 0.6636374484443818 0.5922367664664889 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.2288482567615621 0.8886774905266239 0.5902555376427143 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.3382548552806376 0.1155177318512059 0.5910164635900816 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.4455116197109694 0.0009357559355824 0.5921024938117124 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.2225421901622679 0.2180118315795084 0.5918987958246764 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.3344736452590765 0.4396501895933145 0.5915957092675304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.4480063080685858 0.3332082508366211 0.5927208554618497 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.5636896253321779 0.5610202465967686 0.5909175486469870 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.6746436590359481 0.7802373044495436 0.5941024798941882 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.7837097868017041 0.6622869899303546 0.5917113806347007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.5570990155776210 0.8891024933830780 0.5927906367838804 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.6709483571734894 0.1045624328797228 0.5907283002921040 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.7837015193509492 0.0032307766048762 0.5913293200978120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.5532032793894354 0.2241506684755318 0.5915687988599668 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.6762205133804354 0.4481380335610443 0.5931933211341396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.7840776729804746 0.3377508105155371 0.5908177417385069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.8934852750752477 0.5556284470980648 0.5912116364181599 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.9963478964861310 0.7733785382203380 0.5933064433239434 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.1101226241146872 0.6623734163126028 0.5911173195643940 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.8856425944896640 0.8812727165839427 0.5918855707096704 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.9996649816576489 0.1104186666216581 0.5915787621821388 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.1120067158248768 0.9924384967878842 0.5920005484912969 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.8920340183666182 0.2201067819475968 0.5899174780184053 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.9975650145470081 0.4427263677715977 0.5938977858524248 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.1134229590580965 0.3253447388372714 0.5902862146360188 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9941494951632275 0.2209334382122406 0.3964134697951801 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1112271324398980 0.1122772095830587 0.3948403135791689 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2205446365837269 0.9988335646061425 0.3957536353437352 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0003720538726603 0.5516885489469094 0.3982644880949573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1098616778742556 0.4390291330054416 0.3954427750468850 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2143925844992151 0.3294346705376685 0.3983717016178886 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9915309165854795 0.8831579873256591 0.3950080624609483 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1160907679436982 0.7812347834832287 0.3947340757952996 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2179222498340752 0.6734443064026354 0.3967706358443745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3262383858069609 0.2224962530027788 0.3969930882130589 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4479860099694690 0.1101939739532187 0.3973272642883660 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5562917375294889 0.0003158319816805 0.3960933788254297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3319664373800408 0.5505689333015913 0.3964301480062475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4449641959369566 0.4418236593198964 0.3967282839466443 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5509493510337921 0.3281516262275183 0.3955546637921735 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3333047388966333 0.8887916476437930 0.3953879875317950 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4430269047895975 0.7715583977200183 0.3982482864788304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5562724958959374 0.6751643992794588 0.3983329627181276 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6616355411542666 0.2205928649694127 0.3986004887473486 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7811845599709398 0.1130791963285814 0.3966528147662695 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8890395225214925 0.0056433235364576 0.3972572561105990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6584959058117871 0.5548364848483209 0.3968360499646916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7741752917987240 0.4447540727529984 0.3979577912027070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8867619950987764 0.3368024144653642 0.3947915596324371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6631205062480205 0.8929971480442468 0.3981301682604462 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7808744915788863 0.7768444216363157 0.3968147148736078 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8898371846230120 0.6623389287815270 0.3956086897775325 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.2211852270002884 0.7826740088023906 0.6023371925243662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.3293157354492504 0.6626074682769554 0.6032049051083352 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.4531235413575379 0.5576091764310892 0.6047308372567870 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.2243770704476939 0.1034875230649545 0.6017334060912041 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.3352605738113870 0.0030026705680417 0.6039242350754364 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.4466984094478845 0.8850323069265319 0.6036223965978241 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.2208684941983961 0.4455423838948383 0.6035246360963608 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.3358473672031596 0.3261495392227710 0.6020421941297026 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.4522319305171003 0.2249321404279782 0.6028730961403919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.5527222200369084 0.7802414000154357 0.6049227506137155 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.6684123242593509 0.6626619377325245 0.6030270547694836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.7813335027634981 0.5608866045129172 0.6025449653063131 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.5635604177267146 0.1120046514482380 0.6024543261338545 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.6684545300673935 0.9960955578812436 0.6031459367389608 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.7710598786258833 0.8810825850655513 0.6046519454062987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.5548471943488322 0.4434184643696656 0.6051391042717714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.6690852341872158 0.3249014820223486 0.6015041724884331 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.7789854902295238 0.2279616261980915 0.6045006139513203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.8844959061394351 0.7784850930389829 0.6036166804268019 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.9986891569486925 0.6697200309659245 0.6016369871443095 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.1103097946016676 0.5613117768984032 0.6030104561124280 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.8928001843740098 0.1071230994345619 0.6026949565883132 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.0020651393895713 0.9935547570095586 0.6039731469936804 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.1190188210943162 0.8907387680047405 0.6047773008285441 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.8839635319885357 0.4373811926367994 0.6013097528017579 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.0022271503496455 0.3320300718231239 0.6043117942994436 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.1067850504439617 0.2197727724976074 0.6035362424622021 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1079556157328557 0.2178561878562820 0.4388865510782178 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9905734676700810 0.2273582334778950 0.3738236509008431 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1117855871817350 0.1127946822958386 0.3751408083219573 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2213600282345723 0.9999156982503979 0.3759083042490292 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1095189797854761 0.5590850779921025 0.4366931388154787 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9932591212682917 0.5585087309663529 0.3763009916436381 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1114017037893301 0.4422237111216759 0.3753868892349826 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2261164595239768 0.3349321749612485 0.3732174707908111 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1037080931487323 0.8882434463823580 0.4369668594401828 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.0039033592636085 0.8973569229000072 0.3754440832606831 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1078513458940876 0.7789425268652347 0.3763095599567487 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2160688673526024 0.6656803947873372 0.3732627307545592 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4391075725613885 0.2243188319034401 0.4391860076783336 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3357555721141323 0.2278245768474379 0.3746942691266734 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4422721837531556 0.1027923479373461 0.3735751935893344 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5623708500045691 0.0036862890191517 0.3733781308623682 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4402068647271216 0.5632849163951955 0.4374713833426905 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3192892019534087 0.5510497852492995 0.3738373027573325 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4462034194399171 0.4487821127102826 0.3763575899055809 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5577088009863660 0.3408847179400463 0.3731550509225955 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4359335393038736 0.8856496456953421 0.4375687979741057 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3317478857987663 0.8884233772020468 0.3743883201730145 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4411338787676978 0.7723210418175547 0.3731944672884916 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5542005854390830 0.6706276924837180 0.3761543754761755 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7791925425714361 0.2218033699015127 0.4389883035936549 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6577364827869927 0.2233354942299782 0.3744462057048129 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7753823982636712 0.1032785457191049 0.3759367907322758 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8930091467944139 0.0036471463562092 0.3753560200931725 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7782374285152901 0.5523137266528226 0.4354322062166449 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6670948441226526 0.5615552628162468 0.3732737874786608 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7814912831362077 0.4413978659780809 0.3755172463064643 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8902389314414795 0.3349222452800948 0.3756204529167619 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7843669145355687 0.8958927066489161 0.4386192987965984 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6634024023970008 0.8936996732651090 0.3754569744205625 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7794909323501412 0.7802187458942718 0.3746801854979542 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8973048400986653 0.6731342562481128 0.3749417011382356 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.3409922397054808 0.7793115637039479 0.5621971638664202 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.2161780456628353 0.7693614281904498 0.6273842617978740 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.3342863873483308 0.6589372089439480 0.6266324296650443 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.4483459077949770 0.5563952409902715 0.6249551653382279 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.3351137282095721 0.1100938744440832 0.5617341463959662 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.2220513258678877 0.1072484479784168 0.6259304031426515 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.3330318362982205 0.9971261204918817 0.6239920091184603 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.4533018195801809 0.8873242134113221 0.6240508914920745 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.3278216625886229 0.4375898998506472 0.5620151427179729 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.2246490741753220 0.4413420492625919 0.6256818508682755 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.3328600422136687 0.3284394865893275 0.6241510724129228 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.4552882298902932 0.2235432073822824 0.6251786878967924 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.6719395829104980 0.7828044587334493 0.5615181902323666 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.5551829553962585 0.7795970527716342 0.6261290673137959 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.6717971959897424 0.6660031620202830 0.6250750395837801 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.7855807563434820 0.5586861167325564 0.6259767455461093 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.6643867540320890 0.1082388246870152 0.5619353883907739 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.5542930121543551 0.1087662985398394 0.6248607117702822 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.6621232554948828 0.9911462575666429 0.6248754108811650 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.7770957006712539 0.8908424666826741 0.6267598862540802 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.6671740643030222 0.4388355199463031 0.5620005946748985 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.5543024937051672 0.4476270089091677 0.6264796052734939 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.6673188246712879 0.3291661637136151 0.6263544172628507 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.7819940121285691 0.2311925407136256 0.6266721224950002 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.0076680968455022 0.7819607450169148 0.5630535700187149 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.8822879935836678 0.7789358618978682 0.6235542508279730 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.9981321303613712 0.6555402561562865 0.6268082377098790 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.1171868049431583 0.5570600459144317 0.6244254861629809 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.9950672464513901 0.1039317670143688 0.5611686705299828 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.8930910925398065 0.1160344232603997 0.6257001435331518 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.0023983974994333 0.0015405810274834 0.6263261142272946 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.1100542748215686 0.8862224472731046 0.6250232064168199 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.0030308111651305 0.4401783960690352 0.5619814538512357 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.8851776914420453 0.4407758258526688 0.6261589682205200 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.9975111648994781 0.3292655253170863 0.6264376037380111 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.1131509758179655 0.2225775844439234 0.6255007087466362 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0004071909771143 0.9964705026001877 0.4622138312314542 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2156952561863493 0.1128863788755486 0.4652883145363524 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0008953460537731 0.3281334476945671 0.4620183853407780 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2206479336238478 0.4463550816080776 0.4651279761553282 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9922856818218769 0.6618886157336201 0.4621575649840378 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2256930151172903 0.7842247508103285 0.4640159817451996 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3314311500804454 0.0024609951180246 0.4623187727256280 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5537431367999599 0.1056073252022845 0.4623543227170723 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3310452720482870 0.3291620551853839 0.4629907564818321 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5560428210632230 0.4495313155224284 0.4652894462767099 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3347865713526239 0.6687792962789197 0.4655943084747042 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5551969447032333 0.7853246529337088 0.4642406375413068 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6658509693673049 0.0061659590706840 0.4619361300591292 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8897071097518028 0.1116213844806116 0.4657485380842949 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6684519714192201 0.3374214347713304 0.4634680722198506 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8898074979993984 0.4406318109272913 0.4632955004933508 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6665125787881480 0.6662111632932816 0.4624016664779403 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8907508656662715 0.7848571280678991 0.4646819256530089 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.2170015594550000 0.5502703956474865 0.5361371941769657 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.4434389071813880 0.6695741424698333 0.5368371930988238 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.2193069578415856 0.8834436017151802 0.5373839981753961 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.4430752560422950 0.0006227657989133 0.5349199378291651 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.2263329051430976 0.2157814055560835 0.5371032311190006 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.4491072551668069 0.3271680891925857 0.5343547345860880 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.5558082151483346 0.5525818117794282 0.5376079949140857 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.7738996771684220 0.6635916098105852 0.5361931734620413 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.5595842320363243 0.8941296803153124 0.5350231099576989 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.7780387832289171 0.0006914837612526 0.5351851880137640 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.5516377723580406 0.2181637312421719 0.5341832092790990 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.7806953509036512 0.3337326633401242 0.5356158331133953 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.8908983876925856 0.5511706593090437 0.5356057218154860 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.1152026677470318 0.6714959677526608 0.5343333529568514 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.8940764483816206 0.8945582032807007 0.5360248354725821 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.1105707363610436 0.0042848510561126 0.5375671634567751 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.8969556559877025 0.2246408640613825 0.5344301987247216 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.1103284606132822 0.3330770898679011 0.5366086664305419 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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