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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 0.9994586543440953 0.0043623650978815 0.4100251750862320 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1040877265810925 0.2163309818130476 0.4085906763676626 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2172547574932134 0.1028688583005032 0.4070795407247128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9920410695878121 0.3272729052156475 0.4089861688352866 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1123049528490419 0.5557807406169709 0.4070465680588157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2150415243318376 0.4397064461936172 0.4078081521814375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9885080479249501 0.6614713430020398 0.4082482940098015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1006323472569730 0.8845467103326585 0.4053709698768818 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2175324938716469 0.7780962132512488 0.4079084029802151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3241650502412395 0.9930455723347980 0.4082116265287749 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4341144279881893 0.2188717051124986 0.4081126655079795 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5544021825553705 0.1077834723499813 0.4067040746080506 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3308866043099153 0.3300310733334068 0.4087462226489000 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4363275265507513 0.5549918788273991 0.4049099490707415 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5484981671137039 0.4375343159586685 0.4103815510094036 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3339136232963216 0.6687364506088330 0.4078455717473788 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4369410044358086 0.8854731471185021 0.4055782808167134 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5540180364730258 0.7787765028894011 0.4082042630235070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6640485695597940 0.0005043237053238 0.4089876647639448 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7730325291369345 0.2229659685430335 0.4058227406997534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8841372080169211 0.1042998956000350 0.4095494125895731 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6597362663073663 0.3363647056091917 0.4086614442989797 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7730860242080704 0.5532691511742752 0.4084599698741876 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8796073189525542 0.4362289416564331 0.4098581192706511 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6652269233249215 0.6624488438250006 0.4064992577186304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7744134487505745 0.8824700465198642 0.4073372628629279 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8851294531367800 0.7728046046065041 0.4085889438952623 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.1233745039547250 0.3422263180176897 0.5935255087917011 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.2251339767737950 0.5543741827934470 0.5914534896025326 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.3443411995988995 0.4539851898189610 0.5915381662343537 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.1129785387837835 0.6632767043824630 0.5910629016247746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.2306099962271244 0.8934553493638723 0.5926922164963387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.3356454641965713 0.7845850293283190 0.5927412335909600 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.1204203535288526 0.0073367039065120 0.5918935172704086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.2225752472957370 0.2248468893249093 0.5940832016293534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.3303288181677527 0.1079934014993367 0.5931113762753903 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.4525399297825525 0.3356989338618909 0.5908475301964382 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.5625904229563523 0.5645831263379347 0.5918705924157170 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.6740492442060552 0.4532919964321467 0.5907435880862966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.4439359299718807 0.6696564304237422 0.5920135570970564 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.5688328617503403 0.8962835294183165 0.5929999224810195 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.6737065559498644 0.7801436359394293 0.5910237110643627 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.4547992203381815 0.0043130301197667 0.5903830377237440 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.5613469827772328 0.2304789956358504 0.5939883901765259 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.6651993784463467 0.1069022581301828 0.5909549975733425 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.7784058447950539 0.3385691819130673 0.5933719394408130 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.8971099820297957 0.5592615303646837 0.5917200083343392 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.0047777515741289 0.4492897670381787 0.5921210209886349 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.7814255480951414 0.6641238968980866 0.5919607136353807 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.8914070497510301 0.8978979011853869 0.5916115541698916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.0093615818405471 0.7786084479886289 0.5918341295649084 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.7817145012795843 0.9973112023422518 0.5905245702336815 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.8881124486602446 0.2180389527518041 0.5948980944783705 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.0068392402572680 0.1147643389065530 0.5922067365155081 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9880896695970159 0.2150981829875802 0.3973626616238219 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1052816544983959 0.1039464393175289 0.3956908418396585 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2087964581110233 0.9906661171165709 0.3942612582609432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0012826715495019 0.5589472204754276 0.3951505609872559 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1017615689408869 0.4351704025152860 0.3969356448547842 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2222099898078057 0.3366126882225288 0.3944183348498962 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9898664171249925 0.8804997818087814 0.3946646115508288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.0988360617323607 0.7714514173721143 0.3943138828885581 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2147116001475009 0.6582593461517221 0.3970065319015406 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3304922348439855 0.2168251091385324 0.3951958726832200 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4453495811294697 0.1089799073222667 0.3970711633804029 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5478367260962309 0.0045099109762908 0.3955056316464987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3272797670892849 0.5510926410232064 0.3957958821240109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4322016671252221 0.4376268310721740 0.3966555129185814 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5550701237622294 0.3338660802460647 0.3960740159639227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3247298970261837 0.8892764783684286 0.3947132019139284 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4393796348351058 0.7751093620126640 0.3954831920899253 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5523762981376097 0.6615427164746501 0.3978423668124876 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6585452429344224 0.2130919194499241 0.3968061285797806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7689513628430498 0.1125189274016203 0.3958697106067926 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8813116222841882 0.9929730642574187 0.3967732209567405 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6651027668232410 0.5544486867742392 0.3979007926745641 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7716980758926713 0.4362952994152718 0.3977726457406374 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8898855115743762 0.3314034493805684 0.3946199781213155 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6553392106567384 0.8854437534159711 0.3953101253982680 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7750169362780528 0.7749577926562781 0.3948264770159218 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8895574755941673 0.6658979935152242 0.3955458597992013 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.1131372377368998 0.5548912253547931 0.6026238982621100 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.2202659264677186 0.4404825901493350 0.6057630935693235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.3400244349579415 0.3297502221342264 0.6036160104081916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.1241111453509564 0.8970007019951275 0.6032595737681916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.2334515252022571 0.7797399694363228 0.6053896148374132 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.3454870787680720 0.6766897143800964 0.6044238698611797 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.1200176151712412 0.2279359742425709 0.6027698251282104 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.2325434318230654 0.1130723821397232 0.6042770541546693 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.3462002598090688 0.0082284518013473 0.6046140412027142 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.4526232444708200 0.5545382810077659 0.6033829885357433 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.5586141869455666 0.4495347414677503 0.6028182722806009 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.6649460094836948 0.3309069888479019 0.6034732448965836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.4501523131324802 0.8961528468066532 0.6049094350212588 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.5581988136899395 0.7825638316678232 0.6048485461958245 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.6688817373530155 0.6729062070271757 0.6053336176005337 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.4466957627278269 0.2209831400438609 0.6057712085828110 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.5616491391330443 0.1134052070175350 0.6019397467952986 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.6788345606966861 0.0071506069826544 0.6033991865793922 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.7824240478761693 0.5546545454939167 0.6019955622262242 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.8981249185144107 0.4498209267775583 0.6035038712704193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.0120234744243354 0.3427956232379885 0.6042975202495421 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.7895544914021722 0.8945733018877933 0.6054980069284368 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.8927339743861652 0.7863316276801926 0.6046626429594287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.0110086458260508 0.6723615410724945 0.6019295280165254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.7878511333247477 0.2264516337046171 0.6050275244067786 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.8907668378441683 0.1125932269935018 0.6057110194368704 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.0035579607305876 0.0077136056224776 0.6037500004575967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1012401000090083 0.2211898287426248 0.4361375911792660 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9839104715622996 0.2138354656865089 0.3720956661952843 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1061923530758758 0.1031589475166713 0.3744996508502978 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2193583594013089 0.0016778133014327 0.3752410094651158 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1103308236292078 0.5499815143433520 0.4375184423099410 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9827308178274331 0.5461409884873502 0.3730336032283552 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1080227472343766 0.4387166057224593 0.3752377483115675 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2239423678011786 0.3307098402268415 0.3736128227751670 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1061653670760874 0.8852806577278008 0.4363598232411078 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9888102588856041 0.8887034928261363 0.3741259030935453 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.0987028251067921 0.7685079247524146 0.3731908996600479 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2221026884097596 0.6640563809407145 0.3733124372175288 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4365969531745497 0.2238762421621936 0.4384329577393098 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3274818536784873 0.2156204587516721 0.3725643201660232 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4467655026635721 0.1107718588774294 0.3726014845379431 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5610800070513964 0.0073434146024946 0.3748347899867179 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4447525619131929 0.5597210840753091 0.4366210514792667 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3189178020146006 0.5492451491219954 0.3758442339990703 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4458124385615886 0.4420690989165151 0.3752646028509103 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5509991327722356 0.3345392605703466 0.3746459073521244 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4394842143789318 0.8841395853464997 0.4378563074635075 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3293725577856548 0.8884345931692668 0.3721299142493320 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4456997193062832 0.7785974366418632 0.3756540049725535 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5538687336769751 0.6633690357321085 0.3741650536179112 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7764325628946404 0.2156144412798700 0.4365155102186119 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6552946489417899 0.2237936802606669 0.3740571510305761 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7724789731872157 0.1088672830020780 0.3734599294707962 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8906504810064795 0.0070923750753595 0.3736230646126570 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7657053185243704 0.5492055453701397 0.4386654609926706 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6556852435637165 0.5570332302659470 0.3722192646352479 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7714218234860087 0.4346709591455821 0.3752646491499875 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8850479866173833 0.3313269505798951 0.3740743184976910 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7701112773603288 0.8790925618401588 0.4369209217079134 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6568532484317773 0.8815350058208040 0.3758389745548509 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7679983227378190 0.7657728477549356 0.3721008196986522 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8820941415169020 0.6669580957331519 0.3732683418634796 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.2284398805405463 0.5539534657790334 0.5650779762021372 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.1151385947610909 0.5541228212763439 0.6267161025714396 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.2198702565220516 0.4399790020843349 0.6275960607127679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.3395842635689722 0.3337647382722976 0.6246249283479089 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.2270380370864589 0.8909500596081280 0.5650627967316345 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.1188241153864284 0.8940506181641970 0.6275798805475167 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.2251415085928011 0.7805102030394934 0.6272456495676033 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.3439734662686421 0.6672616182935593 0.6246971469004622 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.2272628101446875 0.2257489052709611 0.5632673120677132 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.1105549858714259 0.2239524422489515 0.6276373903815010 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.2198445561119422 0.1042446926958249 0.6271523013154630 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.3365211741710035 0.0038271669514337 0.6270206626466429 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.5667670163960205 0.5645000563896346 0.5627067809170441 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.4424342176676664 0.5605906277817440 0.6252920396034155 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.5557320805661502 0.4392163872315353 0.6240437582545187 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.6738340093998858 0.3369378073519007 0.6272241177320674 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.5669692891904174 0.8942981274411976 0.5646752642202940 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.4479882098868552 0.8896287482428584 0.6260215944387113 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.5633018042663438 0.7838636366596571 0.6249870857147417 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.6793619591054264 0.6681494929475691 0.6247247289015553 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.5572081751445060 0.2179676281111533 0.5632653909063748 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.4453729711054469 0.2270090014246312 0.6260045936708140 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.5602561595360140 0.1047431307519625 0.6243168641152530 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.6818415040316599 0.0079481524475165 0.6244744215973306 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.8917755607872543 0.5548570375165940 0.5614452641346572 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.7763146242419844 0.5589077640424940 0.6279417448500189 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.8871064954273915 0.4402027531572125 0.6256800277014151 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.0037783741353993 0.3332238208586151 0.6260872870877204 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.8897627238720442 0.8923777815439335 0.5648105199698162 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.7735185681150744 0.8882186765429753 0.6252229344421099 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.8990185149868802 0.7821365131864800 0.6246741236391244 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.0098029563529217 0.6766223251925932 0.6240289109818780 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.8893483947616156 0.2260401910650425 0.5616102739224352 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.7762436874471832 0.2245304222447133 0.6255018970671489 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.8969692728085840 0.1045195838258609 0.6257174262917397 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.0045080619006035 0.0074798166795805 0.6271358000080087 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9966668027678096 0.9934740244581327 0.4628236411737899 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2174980455719218 0.1090706344421182 0.4652153835156429 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9881279648416350 0.3273912627095340 0.4621409836543945 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2127733968109893 0.4391137149017673 0.4621414433780822 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9931590578701022 0.6666384977191683 0.4618782982508860 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2190382938503730 0.7692014292512235 0.4647940551420634 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3300807203391249 0.0022967414916628 0.4648800583152654 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5432511612857946 0.1012005437101041 0.4643928810221193 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3238601751763210 0.3309924055052457 0.4645333028247982 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5518170603357612 0.4457582050791299 0.4623205303274145 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3231935795841304 0.6605623828266188 0.4635089484442312 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5431023505556991 0.7728509172109710 0.4619987710992982 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6626926812250918 0.9933995934384535 0.4649767499049415 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8807221917223804 0.1103619442658443 0.4614611863395010 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6583681589588235 0.3366554353200311 0.4631678343663495 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8881911561871764 0.4436486802622681 0.4619510127678580 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6537484913888152 0.6582770971866727 0.4620169395771266 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8751037779747975 0.7697650505834683 0.4624792129644066 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.1160267264767399 0.3399151945110376 0.5354899755893984 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.3399671788441282 0.4436380180505029 0.5372788260273063 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.1200995399234242 0.6666869732117907 0.5378029884623927 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.3420437789419561 0.7838701487365989 0.5357030497853777 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.1200982818924570 0.9991529824796567 0.5352621643058654 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.3360869357715660 0.1161609375706189 0.5347739125779135 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.4482583960179933 0.3321562108201644 0.5358372712131956 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.6734454634933407 0.4516256432840071 0.5361870699961956 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.4459170585421361 0.6656567830046967 0.5374763523197936 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.6659164830516928 0.7798796776146091 0.5369017352786861 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.4495479848371906 0.0058761388392476 0.5376245942722602 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.6676987118620080 0.1155203152317040 0.5385702480032677 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.7788394441501624 0.3364132716742912 0.5380091215243338 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.0016365742939426 0.4436132354995855 0.5355854160571416 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.7845063810681737 0.6716266382338285 0.5365576595193036 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.0122285964050794 0.7836301770868916 0.5351552008222190 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.7790854684512639 0.0006222027723226 0.5383771089461145 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.9988783244305111 0.1115906780138023 0.5385373817261407 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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