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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 0.0010711027027688 0.0054804904877432 0.4075017121146640 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1112817523586532 0.2240300644014016 0.4059074362916607 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2243006388146999 0.1127289968811821 0.4066341020796920 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9922941234981110 0.3330159426399618 0.4089345327433474 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1051346888622129 0.5558550244681407 0.4077159492307342 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2168564539308316 0.4447866370563143 0.4082162832521515 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0020919656725439 0.6766406920708241 0.4089844107576455 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1075216089938733 0.8877265638487626 0.4067716134183077 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2279528372679431 0.7820705384752089 0.4074650247684387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3382739940976613 0.0068367030584610 0.4056277357073129 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4359816968812685 0.2218226216127412 0.4074612739561097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5536716540333986 0.1191681097257408 0.4084578556816545 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3307586289060719 0.3302129889457507 0.4088779555982024 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4516130636767448 0.5652813754734030 0.4052037400299428 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5486467714206049 0.4433219306742742 0.4091491664118121 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3282233540219722 0.6707404633072649 0.4093426366541484 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4459564825575561 0.8908203091849404 0.4072619553299432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5578618316895492 0.7767856336384705 0.4091618546645471 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6628395076000388 0.9991492589599706 0.4092064029677712 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7783137072334076 0.2298134178877706 0.4059050790664174 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8819164319884460 0.1073323146229743 0.4062258799878102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6636722995786812 0.3295385391027835 0.4062196791556332 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7800449494844227 0.5579211427114369 0.4075417952874123 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8847650145216683 0.4466347725316097 0.4061519779381556 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6716383007323978 0.6706150196225339 0.4056544998301878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7738642981741486 0.8947765526071901 0.4068027826698113 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8899792198041084 0.7807976675294179 0.4062438914484471 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.7790779151857040 0.3251097252059241 0.5904028264015216 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.8907044211587152 0.5520917626410009 0.5921862314033620 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.0068820044275709 0.4466964557481166 0.5940722519523116 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.7798382995319233 0.6688511609561497 0.5919668901177287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.8838415672161023 0.8800065939168715 0.5953870067189603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.0041922052044592 0.7748904051961734 0.5938238021239403 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.7745431996820350 0.9974690488333247 0.5935758235157225 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.8904491364456493 0.2261315572192133 0.5938547579060354 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.0052305952744954 0.1107119397035190 0.5931917120518218 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.1163497591739929 0.3354554832965319 0.5937940512441995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.2244590656257717 0.5582561030427051 0.5929122357170648 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.3272193720699165 0.4395184836965487 0.5919186912434765 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.1178504196395370 0.6659753742418256 0.5926715445306358 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.2223517375653542 0.8835705999893860 0.5941512414668425 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.3310724283222207 0.7697073683927543 0.5914901778614334 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.1195063718522528 0.0002312740727855 0.5910820473159788 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.2219089304932456 0.2219194678433613 0.5950209118542977 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.3250734559225349 0.1017478314496817 0.5941120154462444 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.4495782566922157 0.3282845215703055 0.5935446127915435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.5611574891458225 0.5527005174121130 0.5957858309999415 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.6678396124111680 0.4415344389795334 0.5932003297771462 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.4435392666573137 0.6593168202381469 0.5920650713259081 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.5646030787521553 0.8921636877882696 0.5922615009740070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.6715617314645195 0.7757800249990850 0.5905866867990023 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.4396774702638152 0.9939716807314436 0.5921249773424404 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.5523103408031342 0.2216948729445023 0.5950812622134937 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.6701036372043747 0.1128115091344912 0.5925853897553593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9983127722857713 0.2278214899399224 0.3961504716290238 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1146253685132657 0.1202246849749957 0.3970834792700147 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2204070972941425 0.9964747653914104 0.3942979067233303 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9967078668536761 0.5584745851523479 0.3964103468188453 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1149913667211032 0.4458305314583330 0.3949928364189043 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2235921241769012 0.3357020492222439 0.3963958077544249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9943810469843166 0.8882375241298666 0.3971681088196030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1152482157751195 0.7804618834833458 0.3955870139204648 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2213630960730675 0.6715119356007749 0.3949888564219633 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3384968864458011 0.2262163197228154 0.3934598011214382 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4370506881398468 0.1113050720324025 0.3952113066290263 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5547651474477292 0.0085154144089005 0.3944530100812400 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3318074341408472 0.5522831194556974 0.3953149359602237 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4514658146070435 0.4528519753233165 0.3959364085995606 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5605784826847636 0.3400039891321685 0.3962535562468245 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3253842379087056 0.8860683297150723 0.3935342029624331 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4473667332513245 0.7817964052934091 0.3943871718393420 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5536826947449263 0.6650393002926381 0.3959480924555350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6664058461912752 0.2239744876196146 0.3965433699000540 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7791699662991334 0.1109240288403105 0.3945378396729105 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8910999797648869 0.0016985009100749 0.3947501822435976 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6609303447973514 0.5535302509415299 0.3944297277620151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7714128264182404 0.4419915811543132 0.3966409806575198 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8922905923331484 0.3335532327158807 0.3953106083702513 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6593654805045945 0.8872912078867261 0.3960012113473224 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7719229404542677 0.7777053146910607 0.3969732427729808 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8930945796601558 0.6669103171300164 0.3940580333212648 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.7832992092620232 0.5536906224125492 0.6052031416861874 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.8955159980753211 0.4442773210507613 0.6038441784514159 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.0057506795714841 0.3275039358828920 0.6034852790217147 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.7805439683215071 0.8828175760015714 0.6035994234429782 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.8818753270628316 0.7698915972197898 0.6056821616000435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.0011799344005403 0.6685276843295331 0.6031073172930768 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.7762976717912947 0.2155821864000859 0.6051087487222536 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.8956083957651793 0.1092928589590402 0.6065381630771982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.0042967454672372 0.9966467898774263 0.6058040612679332 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.1052873111171414 0.5493348252420299 0.6026773959828765 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.2223968519153651 0.4347183310731361 0.6029119482229369 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.3362366023253229 0.3320649670366346 0.6050403820273061 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.1084411676902658 0.8865218266109723 0.6032465594730484 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.2234887766976420 0.7686590600659275 0.6042963919835624 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.3320621402878707 0.6605477206345162 0.6040640769304941 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.1072578693025300 0.2207408831288214 0.6042874627107666 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.2143641335233165 0.1008849541551655 0.6040809888714430 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.3356903723408250 0.0044526024727084 0.6059342214544283 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.4449395016829190 0.5542504078102851 0.6055207463662045 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.5612622010069133 0.4448924237800616 0.6038015933574359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.6727877504347035 0.3304875412393917 0.6041057623000654 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.4466119467375094 0.8788721110110935 0.6044494735128639 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.5633015710650198 0.7786860019612616 0.6060703809323896 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.6660766083414492 0.6612968180722597 0.6063851458715748 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.4439328598268962 0.2156542290139440 0.6043639453269494 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.5618792277362235 0.1073333638736691 0.6028914106935022 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.6652579338183785 0.9948011139526891 0.6038189902269145 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1060884735465731 0.2284803391992310 0.4351834588863700 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.0032641168029711 0.2299783543966060 0.3716852986337974 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1067696417829768 0.1095401337857668 0.3725604245816201 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2196331959748729 0.0031763779274911 0.3726739371867091 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1010123074596591 0.5519936263235113 0.4369893789391326 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9974113366245717 0.5550385140876816 0.3744451560885076 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1048823973096438 0.4386855366897707 0.3721528491734730 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2258414735217532 0.3408694027320547 0.3718762934535894 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1093167764426582 0.8951447215169540 0.4342769452330124 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9897650687669564 0.8910002713088762 0.3737080406019932 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1075354562615525 0.7791987220994684 0.3715513881821135 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2239410012003240 0.6708496510587407 0.3739527683948334 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4354919660066458 0.2188943845553543 0.4374121871206763 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3253753057827143 0.2283523042228660 0.3717729158258334 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4503567789561916 0.1158637452385715 0.3750567352644578 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5545904384495507 0.0042860348254136 0.3734999998767448 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4468941176264958 0.5625576766976490 0.4348415853131851 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3207296460239746 0.5542152205485407 0.3738365774610211 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4492753538401265 0.4441230572667342 0.3746733285403711 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5606838441975306 0.3364730378584075 0.3716403778197511 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4422373916217880 0.8977142019792798 0.4379775525706062 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3311398680220357 0.8940467665287419 0.3736458971958727 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4478447921813655 0.7800723235496723 0.3742092173353495 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5573275475873204 0.6797282963235015 0.3718155583555497 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7751795641249123 0.2295291342895394 0.4350721092204827 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6694084444605570 0.2311184532215006 0.3735785640888856 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7775219731917710 0.1104203915254965 0.3741893256481240 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8833254083559615 0.0005648678814040 0.3729444294940428 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7700467865369047 0.5569548504605374 0.4354509962558101 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6625449568325229 0.5644891225158365 0.3726928494063652 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7702883064814806 0.4385790945655019 0.3742874070675891 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8955780849641037 0.3424215014863250 0.3731168249023005 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7763040307489001 0.8896064466848028 0.4356963031718233 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6657686278495429 0.8952632430816269 0.3747695688239826 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7786735856370026 0.7837591336834725 0.3736843613359463 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8854135908441945 0.6675540196227074 0.3740171805635804 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.8915040708406701 0.5491574442598488 0.5639400272095892 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.7747576027774453 0.5473864180936056 0.6260915647530750 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.8843682268757881 0.4389112474711566 0.6277565010937256 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.0108112995977980 0.3405201598417553 0.6280759987374058 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.8959220263965507 0.8922269726040213 0.5640450559581526 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.7740565772141701 0.8920892299161285 0.6266060692526494 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.8806210287681291 0.7650155189529110 0.6283678073751716 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.0068667160919604 0.6661444466383619 0.6268434499522537 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.8852044645530178 0.2173651126387507 0.5652556839073798 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.7788582572655637 0.2192580620817583 0.6285020663873686 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.8936182963514737 0.1014716523200540 0.6276406233376949 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.0010522502480108 0.0001854819018258 0.6275856257328136 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.2164239960626194 0.5514376719315208 0.5625856534218632 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.1088362450475573 0.5546642098011124 0.6262141593444814 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.2247698171199651 0.4432635408322538 0.6261799507238498 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.3384186631213896 0.3380919549717735 0.6283447048913344 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.2297964869999251 0.8875096593962156 0.5627690696698370 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.1065924327992807 0.8926201969423663 0.6259335067685603 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.2294001025223681 0.7749655858716861 0.6251424354535372 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.3405337192335854 0.6738490873236065 0.6252174127761545 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.2272907950075709 0.2203024153866690 0.5640266827065414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.1122094887375589 0.2150365260511720 0.6277217904256883 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.2159880471988234 0.1004050062511484 0.6275821591231767 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.3385226589055240 0.9980288496876084 0.6286932822760155 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.5484944731564775 0.5475725497083643 0.5634782218243166 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.4472430238915162 0.5595053763748815 0.6273121928375536 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.5567623216222557 0.4387801709136802 0.6286599849512673 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.6736407193312963 0.3335421806678748 0.6285540428515667 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.5509261179725832 0.8850309915106999 0.5659894374152162 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.4342837914173441 0.8802548352202987 0.6278110726199736 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.5498980004800156 0.7681158738301277 0.6255632553856552 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.6715140736774985 0.6694599155211391 0.6255303534370202 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.5532187889266056 0.2230432706477727 0.5653360247185929 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.4342040194660761 0.2150005656789363 0.6273589524830500 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.5572370448336962 0.1104372539942284 0.6284566753001858 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.6675792482111076 0.0013111994394980 0.6272105725125654 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9934952594845289 0.0005434266205487 0.4622565256217165 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2169765419259435 0.1101906245197983 0.4642090540072937 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0020865091288546 0.3415343264363241 0.4607535873462218 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2294726317308880 0.4528480066889791 0.4643415004125672 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0025809624416281 0.6716895407492337 0.4621376126081839 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2261181657790335 0.7788732563872771 0.4626961468465836 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3363275224886924 0.0004885748435936 0.4615708352526026 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5563367817663155 0.1192575179659787 0.4631725038839001 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3339175377125207 0.3354154389801856 0.4605606949009479 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5512578770328216 0.4462455641838564 0.4643673068371925 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3272558430281456 0.6646582785852874 0.4639591056937002 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5546019557434844 0.7739749020936679 0.4640129134881202 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6667697927644598 0.0101037102545455 0.4612896020900116 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8873409525798132 0.1138814261927473 0.4605323942847609 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6679758343576898 0.3411159328774380 0.4604967098037859 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8909703240353940 0.4498286296233680 0.4642210038340541 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6698557387337266 0.6759215177734097 0.4611091461681378 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8845394605381032 0.7859282675901792 0.4625315658205404 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.7745159283454335 0.3305984927748196 0.5372148074253189 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.0033387871634767 0.4430734685317729 0.5379603449606434 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.7850245640707839 0.6679783725086705 0.5361079947588536 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.9959426122050923 0.7724187313162852 0.5385345847286169 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.7772310634877123 0.0028696547233352 0.5375836277916605 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.0020893284558638 0.1116265714822464 0.5368794364922014 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.1066172357620378 0.3317270789253951 0.5367738048014048 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.3337089691387348 0.4443628772671083 0.5357108849759333 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.1135629360092031 0.6690053148220705 0.5361549372017008 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.3350444463634385 0.7777673285717336 0.5395347485568941 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.1123635441473353 0.9975231271744734 0.5368764657193009 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.3363074503839287 0.1128143702321017 0.5375519549429452 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.4446012592060984 0.3261407499926641 0.5359334483436260 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.6591148609088422 0.4368093228833917 0.5374575609046539 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.4361800163952249 0.6571932488052703 0.5363602200802314 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.6607987492016263 0.7716094718725672 0.5386698072573277 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.4434360844860949 0.9944353062120967 0.5386505023058609 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.6634647705731080 0.1120666606860992 0.5361527768755363 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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