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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 0.9962535668363076 0.9941968043650445 0.4051243028147535 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1093486143863114 0.2167064445673840 0.4017239621678080 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2203994119608745 0.1027050579253826 0.4062751243205627 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0010162278273484 0.3291692038445388 0.4029453513127528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1038379151478785 0.5448678201497318 0.4043920995510619 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2145483860809811 0.4340529655757530 0.4044274790205964 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9974311234784659 0.6568395134956151 0.4060020229797715 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1095991907421204 0.8814031326620615 0.4045635629427092 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2218036727344293 0.7747456654675390 0.4024172511626837 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3335602740324679 0.0003952963704342 0.4042339411792336 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4429910426827510 0.2179780288184688 0.4017658386214955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5518146362419813 0.1021081355745616 0.4036859816929070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3317779022912964 0.3351253052343884 0.4038346541277654 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4446037139977268 0.5541071717204987 0.4017659628090913 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5491187370281018 0.4408916020260897 0.4062801173592303 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3279272903634920 0.6553930493998106 0.4057354959649260 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4502798092518765 0.8901963559613468 0.4014513647516063 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5489276500990253 0.7696901074963409 0.4054545460287243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6671267481116319 0.9950491210377083 0.4028496507468937 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7685201944161036 0.2112910901050678 0.4047627923672949 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8876784903271654 0.1077718287343462 0.4044927021883782 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6622227125222951 0.3351512260498809 0.4038551543699757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7782273526740068 0.5494260109844719 0.4009925528936812 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8905480858316455 0.4384896457035015 0.4057116330498383 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6611105341298487 0.6683110841821659 0.4029360997970350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7719478363993395 0.8893439632499001 0.4026960966799015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8807683126650255 0.7701400714093658 0.4025618451394649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.3294404068051294 0.7809709797740654 0.5946178240412823 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.4521127100397403 0.0077260254049722 0.5954126505868598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.5586435930813288 0.8916917026509221 0.5966321544764891 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.3410362217264195 0.1143181339429043 0.5958613829907008 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.4399449842731089 0.3347725635221434 0.5988330420673219 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.5632902205435747 0.2308380536735028 0.5952043361674273 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.3405934876344668 0.4495250375654710 0.5950816535971020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.4495867682976474 0.6643345191561743 0.5985594431503140 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.5596873663881503 0.5661720190581233 0.5958722432943684 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.6747389932515273 0.7845085989657550 0.5953299265614792 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.7828030829966819 0.0035881276887157 0.5960030357989528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.8868677481470401 0.8863119465232875 0.5941553336867231 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.6723078001506112 0.1175008764858707 0.5962503950414316 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.7816251506805900 0.3329176631252603 0.5985340583747771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.8876462055054599 0.2196652487439694 0.5967764791563743 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.6745130002372772 0.4490831293184278 0.5939210471874321 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.7810127666063181 0.6755954199069372 0.5989413346874514 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.8980854302831716 0.5649854687036098 0.5963150424622150 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.9976057100838527 0.7815157081673801 0.5973465386151610 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.1087860689644816 0.0053879822968190 0.5961133907594764 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.2165900169443898 0.8886144804342515 0.5943680036317016 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.0024774379294905 0.1185692901502802 0.5970192032950612 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.1144457484976299 0.3353198317964732 0.5982709049953416 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.2294666816117850 0.2237098296021691 0.5970909744482898 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.0018917096069612 0.4450948162031028 0.5942011618585589 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.1177310120685056 0.6685203677286813 0.5982089123891815 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.2290831337356638 0.5666209625990842 0.5943760729108107 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9898963888702821 0.2115618805335764 0.3923441716757817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1019542020084144 0.1039242251903015 0.3903575633650649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2224711146760905 0.9991551874603972 0.3938830647005389 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0024182835056315 0.5520790148698514 0.3922996122238884 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1156695688353340 0.4468253187287576 0.3908495824317245 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2154679489956517 0.3236886527885632 0.3917940913967307 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9898749797153682 0.8815227518408110 0.3923697970441977 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1048628918888348 0.7735338119271218 0.3938327027617066 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2208206794248666 0.6595248844449099 0.3922911685505749 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3223876832672116 0.2114474724137018 0.3940264567073578 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4366007052924080 0.1025997519231462 0.3905834688366832 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5461257135693827 0.9922309505719140 0.3907214133412505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3354163404668193 0.5553441674420186 0.3932773876754094 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4353783320507469 0.4379599160762445 0.3918145083875170 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5527625493030818 0.3276831650015974 0.3930723924382763 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3335092879266036 0.8866360474456976 0.3916705050507104 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4392048848780853 0.7796069796457136 0.3917203888494349 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5571942735432300 0.6628986148719200 0.3923873308912684 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6580844411682852 0.2159108292346235 0.3938142868138895 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7819573365642487 0.1084382310177890 0.3934371768020463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8852503130152387 0.9917674358851060 0.3939695311284897 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6640294117205012 0.5455924575872481 0.3908363919489367 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7770702033130620 0.4351073281427406 0.3923838214431344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8944726849692288 0.3346041469018708 0.3924710920579005 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6594091413869374 0.8874495550951442 0.3909378889728432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7788986907679910 0.7694037499066060 0.3904135607407200 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8832771763696047 0.6652421221544108 0.3904344785063356 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.3359317879958474 0.0099494412299692 0.6068903067298657 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.4408148539487635 0.8915604344052269 0.6078535374880883 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.5562705799274720 0.7892200486109977 0.6081101655058593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.3351225527501948 0.3315452440213055 0.6072128758942480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.4479897396583087 0.2203366075462507 0.6067735332260601 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.5641921410604416 0.1179526556461330 0.6068150418208734 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.3362035672960511 0.6654184756178718 0.6072698277903820 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.4500754592466094 0.5649418623966785 0.6075634679105844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.5575381759266537 0.4433956056523372 0.6092474591644558 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.6697383301441199 0.0092770995062729 0.6080773421965133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.7801298279262563 0.8855424983941530 0.6097828410149190 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.8865620029423416 0.7756846965372312 0.6082291748455887 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.6653681743048924 0.3336821956473460 0.6065986527159238 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.7767742727409158 0.2275796532777654 0.6065189118872858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.8929717690661810 0.1200677061451183 0.6097520666670720 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.6669426018862262 0.6648919305199928 0.6062343815131681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.7819170744081474 0.5597403448237978 0.6096797395468568 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.8925129777002070 0.4522825187517598 0.6070543623476855 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.0040619587223838 0.0013294869754780 0.6073013721005914 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.1139293792753854 0.8957215677957912 0.6082256121943418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.2221679306683353 0.7808746024140465 0.6087141237463899 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.9970938169920185 0.3348272267070892 0.6086363538595974 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.1207500814733817 0.2282345147283078 0.6097322961284692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.2194898619150428 0.1157141088826984 0.6094383752529291 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.9982560996252017 0.6717384565310527 0.6087824720640266 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.1152480668923187 0.5585548478979071 0.6094106894946191 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.2192808434066888 0.4441249080011910 0.6066859605750019 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1095355655802156 0.2126771347914631 0.4313556949043469 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9960515277900933 0.2153659722787140 0.3703069086542438 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1117268634613620 0.1036291828994503 0.3714255123191287 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2203160796980198 0.9998536411505756 0.3708271446434659 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1044027969952939 0.5467752206652737 0.4330775459631638 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9874298753615999 0.5503341490716460 0.3711369924748895 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1074495644930805 0.4363232601882121 0.3692587781960487 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2225434740586555 0.3316064155957426 0.3715336678886920 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1092966381578309 0.8776863692380802 0.4315600246238784 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9938063462392063 0.8851866694759040 0.3709414821552500 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1166979947026849 0.7766624593339222 0.3685187939516754 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2198160243870425 0.6657058755620631 0.3709883477937397 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4438775651903346 0.2175687263455525 0.4332037144536629 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3277225288799252 0.2110398688632927 0.3691504465186060 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4455136756875745 0.1050069641425031 0.3703808516002581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5582180938826373 0.9938377582567278 0.3714911598736013 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4405996663436906 0.5441795815222468 0.4332466416444945 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3297080888608042 0.5480389319101593 0.3688208387402818 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4388741440668095 0.4396385016139739 0.3681311244674428 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5523839660238919 0.3308535563376393 0.3712199649280227 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4387427640756679 0.8818307402046026 0.4317052859339758 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3280840898980760 0.8837101703791671 0.3707047602686375 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4418113298701313 0.7644991645490156 0.3706033599430450 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5637825066190884 0.6699397104278197 0.3709815791071853 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7758611916365009 0.2136377777668400 0.4328667172816505 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6581703580506748 0.2127033857926786 0.3682182376793219 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7801681767348340 0.1037333512594006 0.3704720983390912 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8892825125575629 0.0031778335074502 0.3687874053018824 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7680629359125082 0.5465286669593449 0.4320259297397028 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6652747048905973 0.5487672042985808 0.3696185175964322 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7757611684015505 0.4405116697569770 0.3699944194525274 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8853817382542100 0.3273636810629227 0.3688738792120600 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7742776811018172 0.8873398278812556 0.4324046805240405 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6536739422614961 0.8828969057730108 0.3699336691207307 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7757134154235569 0.7713235140302924 0.3687123966749237 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8876735104321184 0.6710583334232598 0.3716914640863725 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.4413949502696062 0.0005295830253870 0.5677896847402135 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.3258500489692411 0.9986027935015124 0.6302771952549898 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.4503784636890240 0.8908640727053158 0.6307870856042846 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.5594845636277359 0.7842241923471148 0.6284049491331625 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.4499775563502950 0.3406699575808038 0.5669004418474937 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.3309178071193415 0.3318798037577239 0.6300355421478434 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.4399264941454774 0.2170720383652560 0.6294136898601440 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.5635281851845790 0.1184361874359377 0.6296944530100549 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.4418433169356779 0.6686330797535787 0.5684907590233492 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.3320264672596445 0.6778663064361444 0.6298243286931702 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.4456693191113641 0.5538392063020339 0.6283082466942326 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.5607992056036767 0.4462131562758455 0.6317834782346814 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.7790010287523909 0.9988959953547976 0.5663176310541739 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.6688692819620499 0.9986953487701693 0.6316685421473156 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.7841937728333715 0.8899112803861293 0.6296294846752326 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.8871346410962249 0.7794440197855182 0.6309936099902681 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.7830603532992797 0.3444208241628583 0.5667545272602406 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.6671530663435752 0.3327066159625515 0.6309716773613856 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.7825697991584738 0.2250401040000997 0.6319635060257440 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.8885736925366167 0.1177377888502724 0.6287181568274860 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.7845987670220613 0.6773478338970991 0.5690883946501573 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.6584595475387348 0.6642491812399988 0.6289158687288097 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.7801426622600994 0.5622793699863079 0.6320565530176825 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.8994490602258732 0.4552745398445158 0.6292154878301267 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.1180753189945598 0.0004899853257031 0.5675988715336361 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.0030886255002147 0.0098948540982378 0.6295822034877571 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.1099499442136265 0.8890215661832239 0.6316563818483172 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.2290859432480708 0.7811214829949328 0.6308731441124877 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.1126268681812443 0.3400834494886188 0.5691277830159686 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.0016162636683887 0.3362309080339314 0.6297512472890869 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.1100103661946573 0.2241277748620717 0.6288319427559782 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.2194395201743653 0.1122268179661441 0.6285673435676624 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.1114381531903364 0.6668266004809136 0.5677914230024922 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.9990632040021353 0.6697524626346464 0.6308400961608354 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.1177779276350172 0.5528400141495603 0.6282035817219723 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.2243901764297911 0.4478092713937057 0.6315750010288800 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0020268337045366 0.0016046816079454 0.4610325657140038 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2151302191095315 0.1038478522496361 0.4582060484916103 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9895641809424427 0.3220931437929531 0.4602171863546104 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2264865408161421 0.4440661479948561 0.4580834598419617 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9920832210661958 0.6593141774464619 0.4585434424159292 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2155390291146583 0.7681708016989766 0.4576814645512548 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3302949807074566 0.9956350775958291 0.4573484723747371 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5556380344615930 0.1064523259407851 0.4609884399018387 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3336910992914692 0.3354438922980778 0.4583780649183727 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5503012634148510 0.4364865329680274 0.4589404193034601 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3281033132650575 0.6684920949845476 0.4605701271111705 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5512698708353096 0.7782944825303159 0.4575267269621163 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6632183351039821 0.0009344065911524 0.4604079100050935 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8891500423230059 0.1031530555141845 0.4603110258344992 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6650886125062702 0.3352852304542591 0.4603430488760919 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8800964404534165 0.4381505164335790 0.4594645250959979 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6653572063821054 0.6631168649353100 0.4607897907887411 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8941075865543633 0.7797542669164674 0.4587001372370497 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.3316417999457890 0.7821966162237508 0.5397214377374051 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.5507690136994653 0.8874655863956011 0.5421212821091824 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.3405070226949499 0.1134205852949537 0.5391744250539504 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.5537083658522555 0.2252032020587657 0.5424154116527721 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.3295898254811077 0.4433973038857842 0.5411156234961139 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.5543615402244676 0.5635592683127162 0.5403862317955533 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.6714790729044591 0.7859979810953990 0.5421043660411283 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.8906865065799822 0.8958566685411820 0.5404879612738640 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.6718696182558656 0.1146335846873691 0.5408156914185863 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.8857748106998321 0.2261802909327895 0.5422435414826833 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.6714415338727957 0.4555075856752484 0.5411313881369874 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.8904958620198157 0.5564358134885861 0.5427768201288155 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.0059716259052078 0.7880760749921798 0.5401667333691926 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.2286405861022334 0.8896792394965860 0.5416358122583776 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.0067918428604455 0.1200672708517486 0.5414263593186962 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.2262319034702235 0.2331212424309188 0.5414425559820232 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.9987213016854463 0.4488933114623684 0.5390757483139353 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.2216629686701574 0.5561464237877201 0.5400762196123495 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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