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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 0.0049956922805934 0.0049880783816352 0.4070606495219545 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1164611385546207 0.2278774995737575 0.4069931995748120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2215469223101827 0.1074259168141216 0.4063019870258680 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0043550332767156 0.3380819601106464 0.4083218863602822 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1037749617119350 0.5536631964234801 0.4057588967027370 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2213649766962978 0.4517736823477063 0.4084669146976294 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9963631650344228 0.6671298072373538 0.4083911927537218 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1134226666771562 0.8864322500955170 0.4051031225353648 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2241252822292312 0.7782700673611865 0.4086365812950092 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3372757941952863 0.0023987745945015 0.4077517445722858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4424618164613013 0.2277367549531067 0.4043116183379681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5564268988830217 0.1176267884126556 0.4067484297504699 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3336466957731025 0.3364988397267286 0.4072609539421414 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4428493296318213 0.5572942298604781 0.4056315001513821 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5556200708822819 0.4449554211733937 0.4084901517059364 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3310603446764337 0.6697254796859946 0.4076942340556370 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4428164397041827 0.8918261811664914 0.4037475301967959 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5549139637375409 0.7732174077847485 0.4078987274715155 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6676867848670404 0.0026780188522152 0.4052184103702821 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7830487505461776 0.2297724556766664 0.4059739673288498 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8855918771964760 0.1178591007644957 0.4091490841386544 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6712269039964391 0.3334796420652448 0.4056525689225945 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7777477055146611 0.5512628216010509 0.4056274916266261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8866952468270856 0.4507852764190718 0.4090276423135517 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6601499295051525 0.6632332153646855 0.4082767583943715 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7803288138630913 0.8877752198928772 0.4038399648394561 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8936890054173579 0.7845243077841264 0.4056080221647752 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.7816830529292551 0.2265860534726325 0.5945742626139433 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.8872652276040728 0.4424477372470639 0.5957428386923864 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.0015951650463822 0.3328189326430209 0.5921951178635566 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.7835975460254939 0.5605791503705370 0.5918356854422840 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.8953929448258587 0.7793526475220296 0.5936416317889290 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.9997519752439863 0.6650273073497415 0.5924909907643532 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.7754180522706144 0.8836455775388432 0.5913580273135344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.8943971665454841 0.1104065926071369 0.5952631560271717 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.9963100513350089 0.0013169565251997 0.5933647228416522 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.1119118586667074 0.2171229476555590 0.5940849542061960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.2170194028819249 0.4369268342718757 0.5954330990015958 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.3392524158124341 0.3331707482378968 0.5934823341614545 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.1138267408085856 0.5547077829718532 0.5943195629438248 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.2301729426674247 0.7794499924607639 0.5963356400997791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.3360525313419906 0.6603236223253174 0.5936918721632112 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.1143607035349122 0.8897700550081454 0.5941294122486918 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.2288023142698596 0.1107064034791194 0.5957481022777291 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.3396826791681651 0.9983537260981662 0.5941790231584183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.4391721840197068 0.2159969275546496 0.5929911782814464 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.5499359630022881 0.4399652547969867 0.5940920175468257 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.6741522982498388 0.3364975028726643 0.5912753407253315 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.4411494407556545 0.5534909371676059 0.5937741283367206 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.5619926705726280 0.7757161851060745 0.5930465261525755 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.6695390671314190 0.6614067487545520 0.5921409290973018 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.4445958953803709 0.8876859889266107 0.5913780171737144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.5563914566594195 0.1043269616877869 0.5956263241688838 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.6711818912434239 0.0001990218701922 0.5917729046156218 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9959413670215074 0.2218393223893759 0.3937739800748375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1055985205638720 0.1121614983918683 0.3961462629018134 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2254498444456380 0.0085554780466976 0.3945836412768253 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0014894124715886 0.5554571516474155 0.3959355489675439 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1089831047859136 0.4470522551535382 0.3954912917441103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2142506753946047 0.3292377115544774 0.3928687776533779 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9966139249305791 0.8898370967519684 0.3963752821013913 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1109112215172401 0.7718223530027195 0.3949669708188341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2278605481080032 0.6731981364293497 0.3936518721372079 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3293595312999192 0.2288194275319121 0.3932913394161719 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4472872116244926 0.1113182748248949 0.3956756643781491 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5564970531466684 0.0062068578673283 0.3927802157763848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3329752243773863 0.5542895303974562 0.3949459852751696 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4395640153559666 0.4414039872046163 0.3943898900848897 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5522203485518957 0.3287472648774703 0.3936169275121067 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3268453995314204 0.8866823702313020 0.3928411707601031 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4479795566429677 0.7752101450632957 0.3932139277907932 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5556074516936531 0.6702281332298468 0.3964493697129594 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6591077772163791 0.2168947450504881 0.3960279692125269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7761624357052040 0.1192883073963349 0.3952805126632920 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8867671498441470 0.9989651229106766 0.3929032447006557 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6626980781733961 0.5563451848913620 0.3958830547047366 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7747432317050573 0.4523893902122941 0.3966116392489997 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8832598027453814 0.3301918960554470 0.3955831484267240 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6592868508778094 0.8836535426215780 0.3962638646044684 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7766026065372211 0.7744884075943206 0.3961604819919363 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8861817900712836 0.6741930288435551 0.3934560850032108 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.7772985120052505 0.4377868418263713 0.6040095560969569 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.8964062148614887 0.3336371722757667 0.6056366392916341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.0086486333408498 0.2274346488487135 0.6054801247866710 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.7737045284898412 0.7750896198902514 0.6049024794203980 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.8828466842767841 0.6607123061506449 0.6051123540785890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.0080308501758795 0.5606451521145431 0.6072488820993439 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.7715467627268396 0.1057653937571514 0.6044129579723047 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.8813306952668122 0.9924863148338958 0.6050914259043864 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.0049170795423270 0.8855258133088700 0.6040403687479692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.1109366998927222 0.4391523670875226 0.6064412402435267 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.2256095836372762 0.3337374748770873 0.6058702655648636 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.3384696870101849 0.2207762887960105 0.6055837944070815 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.1175940961620711 0.7811904669364929 0.6051187247556526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.2268382649422604 0.6663150129164110 0.6033078187859138 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.3330821036849693 0.5523840064977839 0.6056375767286957 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.1109842948556678 0.1029808147785491 0.6049107588304998 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.2275279976115967 0.9971926402524912 0.6066038460809995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.3368796551905024 0.8919159553095795 0.6044314991442509 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.4406477662856820 0.4459872288065619 0.6046998509147178 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.5545367194761113 0.3360361158723027 0.6050848484305625 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.6683504381002729 0.2203609478157476 0.6051256365836007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.4397518651084978 0.7768776070937609 0.6070385820437281 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.5616301491391579 0.6660375454673381 0.6052759302513825 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.6692655464738188 0.5552236695695951 0.6063824645793304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.4478624501612894 0.1122496496256683 0.6071770193395764 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.5632775159640238 0.0010901572375332 0.6042573488105899 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.6648320077933324 0.8907547566211046 0.6049614480490004 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1111970858966401 0.2168470959208542 0.4360851416008432 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9988224232505715 0.2247809500180138 0.3715707087509690 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1083385409158613 0.1127069570063912 0.3709029014739058 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2275009848485244 0.0121199100248736 0.3720230435914390 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1021387425005693 0.5522205587793994 0.4358105517773454 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9918361800541535 0.5594098282116434 0.3742307669846385 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1145412729323118 0.4476796484619804 0.3738530632763248 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2199005924757604 0.3364518100046905 0.3728399995306805 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1098378626459367 0.8869531040313863 0.4344649305513614 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9956606489525928 0.8903810447788318 0.3722559445713204 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1181348000260367 0.7824823908755496 0.3710495366282743 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2225134239517465 0.6741832445258046 0.3743375568827554 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4454102068725693 0.2246809650492791 0.4345703942690181 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3208817098487579 0.2196430105423000 0.3715895621139579 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4463254098792679 0.1083570216814501 0.3733255546085229 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5616502969976441 0.0088744743415564 0.3738680077362904 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4394558019867459 0.5529201826900502 0.4340648178046759 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3331432056986248 0.5584143366595827 0.3707320930196865 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4469582068834393 0.4425745872176557 0.3725234209327132 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5584343055310745 0.3421450933677831 0.3713756107791228 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4435900571923795 0.8908167111076747 0.4349884426201669 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3312626602990932 0.8896391514530103 0.3736983877540091 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4460649183074581 0.7710737561717005 0.3739444555055518 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5581703493067567 0.6690335271236764 0.3742769217616700 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7842508680633564 0.2267517439609695 0.4352219425582898 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6698114296805965 0.2281603485199775 0.3733954017622611 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7730978839711143 0.1048003309055367 0.3735708101595827 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8981909247073867 0.0104591992408108 0.3713087376720761 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7741981518565885 0.5539976442401190 0.4346162234301392 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6619413944743681 0.5559194699899874 0.3720588011389356 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7823036290202605 0.4446697948748239 0.3745336534796581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8957956081906410 0.3442096598378555 0.3711169603589052 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7686431485298589 0.8841777466622871 0.4355318387368149 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6631531846636882 0.8837848857720781 0.3711603613174578 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7810047681300997 0.7740663056847040 0.3735889884067161 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8968549341416621 0.6715269440583794 0.3744920212959270 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.8904526604026876 0.4358632304331119 0.5662109318322581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.7732721814551285 0.4367657894335099 0.6270273614033275 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.8887369049609700 0.3302331111830892 0.6256495760010676 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.0117079455871346 0.2300319162955937 0.6290592782210974 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.8839223614699643 0.7702782386929075 0.5654669710882254 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.7726598468650875 0.7729397277393570 0.6283816989244670 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.8895298788775794 0.6592125120432220 0.6255896232737588 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.0016513008905925 0.5504651988589542 0.6268421670484713 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.8877735127841357 0.1140856900536283 0.5631738719114872 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.7839652235126172 0.1153056226589328 0.6260759534073856 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.8871913943527638 0.9921999277572296 0.6286609897368522 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.0024115304921313 0.8960356314786562 0.6282234435654824 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.2237406841560033 0.4425408530261776 0.5655526382101468 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.1066420061825883 0.4434507191069068 0.6256628777643078 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.2269961163279273 0.3283373621492783 0.6274623314700405 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.3339549017830542 0.2244436315992119 0.6262180274482005 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.2314366818444641 0.7821343691834938 0.5665328179815967 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.1075005838452742 0.7725951350807433 0.6286584666657917 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.2201755335966043 0.6652301432457519 0.6265051035865126 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.3409308977730854 0.5538760793826286 0.6270257831225914 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.2232862948201243 0.1109199721536494 0.5644203535063572 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.1007872364484946 0.1054006583491872 0.6278145561604354 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.2223152710897892 0.0011214662099345 0.6264362817767820 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.3414533339876649 0.8891613031214164 0.6259858625252249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.5558947264300864 0.4440094282394799 0.5638897444167713 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.4364794059129412 0.4395922328776440 0.6258013889656272 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.5546386406158708 0.3287736534411053 0.6290234906469565 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.6773543469003113 0.2241656272681326 0.6271002757962104 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.5603278018152918 0.7793590025859127 0.5629968351592778 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.4357317368953992 0.7715152877110787 0.6274713333525963 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.5574225174249626 0.6547864102535303 0.6261035125932171 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.6708816012621239 0.5574107886517836 0.6282221880546108 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.5633815518282926 0.1136009583636037 0.5647914492648383 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.4459437300796171 0.1120989306059779 0.6259500310149080 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.5504926310748259 0.9943812408252907 0.6256417403149109 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.6684061349355624 0.8872280983175368 0.6268305516614123 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0036578223751342 0.0071033887255719 0.4625634435048571 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2218723153871263 0.1175330712089898 0.4637544134041905 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9964471307175905 0.3388180483676099 0.4605356552328919 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2212750634147594 0.4494098025286796 0.4614934086701467 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9953291537622825 0.6635491005006728 0.4614581869886956 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2233136408433810 0.7817845147462678 0.4616638141913563 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3385571619787291 0.0058519328157850 0.4619545041235962 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5567272046972449 0.1168695128780462 0.4639134420237340 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3336114720348112 0.3377794980873722 0.4634154963459649 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5594838169965465 0.4473601875756607 0.4638552257191643 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3279715760856972 0.6701847237183992 0.4615964687354804 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5585598868464358 0.7809891977911929 0.4613174595461509 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6627339919457268 0.9974559506251452 0.4631917294240560 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8909252772861800 0.1095822239309999 0.4624053852623902 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6647524304113720 0.3407717603927812 0.4599201950105863 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8911751082384513 0.4455087293082304 0.4638929819523057 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6591259265347105 0.6624139672205116 0.4609107627616901 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8858203991417245 0.7774652623085422 0.4620889526991069 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.7771398964416656 0.2151484599643614 0.5374195556770573 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.0013370778537835 0.3324723443571719 0.5401086561807519 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.7842845124189481 0.5598473466406958 0.5377827774963250 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.0046995914506564 0.6670803175854660 0.5383601473860926 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.7817464206098668 0.8919498704633465 0.5394813016310906 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.0059266665332766 0.0026686719636641 0.5376084899705161 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.1150729421905792 0.2205476474017257 0.5381827229498212 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.3298523740053101 0.3337541419873977 0.5370896258446828 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.1091330989512971 0.5476410728702716 0.5372314012645799 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.3290853581130835 0.6598944901200118 0.5402403056013272 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.1043867433458421 0.8825181910808804 0.5393133691117284 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.3397275964579846 0.0046781097680501 0.5379768375709373 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.4526972305995507 0.2270356260268802 0.5390709061839213 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.6678718439321786 0.3351663965024251 0.5384053782819014 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.4446942013338180 0.5576945965961206 0.5384245371633678 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.6685885633317543 0.6694836476574896 0.5364923486642641 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.4456289634136972 0.8845493541368002 0.5367273724358721 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.6650902935566257 0.0050392708911401 0.5374967430704608 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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