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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 0.9915611624486054 0.9938389618970916 0.4046241860163046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1054123118534412 0.2198564407877764 0.4056557522463009 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2175090882005410 0.1103484338340857 0.4055700975575117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9998815762459781 0.3336553904325306 0.4044919994120567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1080889512316858 0.5486939532350309 0.4041028931180933 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2162017201173188 0.4371688390585916 0.4039079327315943 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0051095169509587 0.6715780885034593 0.4065072922831537 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1071145238211003 0.8922872307589899 0.4029235183097848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2206243707342822 0.7736235880455804 0.4060722591249664 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3242454754387867 0.9953999252154125 0.4061647306492885 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4450603801067842 0.2172515542559835 0.4046091042659390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5477180723926548 0.1032183403093971 0.4052873382182334 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3291977615132264 0.3335175630577352 0.4072857042923533 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4408329372631051 0.5567212285698275 0.4059303142486834 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5453525844015693 0.4388221604489324 0.4074421216782012 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3278254123200631 0.6669849641874971 0.4067213467734476 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4398918417176377 0.8891859190301648 0.4028583311974178 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5500014051886235 0.7702029052953753 0.4045514435063318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6598680989406055 0.0026274147930832 0.4064511598400046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7706656216248601 0.2216843115293779 0.4028921811636993 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8904316799584273 0.1152296674473845 0.4067942718498462 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6650445811192879 0.3293738533576220 0.4071875023284952 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7772731288363764 0.5551484546345901 0.4048429190477577 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8866772713204718 0.4454154597160047 0.4051081601098532 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6647639957649107 0.6591143974827542 0.4073121688585891 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7682791229884438 0.8819756019863895 0.4040296445758609 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8809162488078943 0.7697148032543902 0.4042379623564226 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.1093792765408904 0.9990452923715906 0.5951460904099106 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.2218732738694424 0.2204173655601731 0.5964755379160231 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.3390454291438511 0.1156221849732662 0.5946629163925813 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.1137565652228209 0.3382172446101387 0.5935763000664985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.2266381815865626 0.5530974650888947 0.5951308185433771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.3354432358640799 0.4456876643261082 0.5961625682882342 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.1100582409135655 0.6645692356316847 0.5957220343901714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.2276002987635377 0.8920989139322746 0.5968195023960847 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.3423329103548864 0.7817030279597781 0.5940076546568437 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.4492913029441258 0.0040648234723083 0.5948431798877108 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.5563178390793755 0.2313469479055997 0.5978254990495536 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.6663490323504476 0.1139000854367106 0.5935907077440205 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.4433093777953175 0.3392912419887263 0.5951763998655336 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.5526791469740057 0.5510437272019136 0.5945815104470697 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.6730292052597739 0.4434501463964358 0.5951335473132587 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.4388821230114386 0.6617398995302933 0.5941261100439088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.5561666742534075 0.8858599407566788 0.5965086344131746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.6677178046704384 0.7761770395591765 0.5924557838223530 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.7758871452629839 0.9964414357952899 0.5951804532882867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.8983138234429067 0.2271495837096614 0.5947768270315182 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.0082115434122914 0.1118467899435525 0.5942934280229033 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.7792716109845726 0.3365412652231187 0.5943387478008236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.8938808079485902 0.5553260660429935 0.5963227003475068 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.9980349900787537 0.4459043320758865 0.5944264832845099 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.7737798654197325 0.6654826183386624 0.5960811893835831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.8954938821166240 0.8936442598142150 0.5958526963465591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.0036330858321752 0.7842554426202134 0.5943768270732902 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0037877172784597 0.2230374227306266 0.3950225969657096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1020791050337934 0.1052378897725763 0.3949624780457088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2188129810978466 0.0018314659199381 0.3915367542843792 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0009238379505337 0.5552118494532376 0.3916090988565409 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1040679022231773 0.4453133885679780 0.3923429776001728 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2227849511264200 0.3321462035859520 0.3949424900465048 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9937706754631582 0.8876878178510558 0.3929552411126665 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1061546562550355 0.7767409878250818 0.3915497001324470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2114773772125316 0.6590978704920039 0.3928004792918928 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3241030374802419 0.2187496889496902 0.3919625039543544 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4448494456879610 0.1037572104725485 0.3951978320226635 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5539623667999810 0.9917231572443029 0.3924051267244125 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3298425573197248 0.5496527374689916 0.3920342077717486 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4426912695689726 0.4424308520454603 0.3918985171241923 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5541104613366179 0.3278842824001615 0.3920213667554854 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3310299960010388 0.8934286850879298 0.3927461341933726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4369201830839563 0.7739485548248652 0.3920160939950023 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5586890387970920 0.6669401706331310 0.3918983543543249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6584585469316961 0.2130397641515579 0.3919627633274239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7773823416199327 0.1108652375098286 0.3917960510793752 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8899997735864128 0.9980178870768720 0.3916374361724096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6708038340437976 0.5581809533663675 0.3949767689971035 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7789549365365035 0.4415410565266558 0.3922348037090084 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8809662149503044 0.3292914782583262 0.3942550449941703 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6650444422160682 0.8903017914365552 0.3941747674097361 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7752192445579756 0.7807439922341604 0.3940551399621242 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8850038427727471 0.6644107909560294 0.3918944960379286 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.1090672996650462 0.2248119257023865 0.6051742905020481 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.2189740906335225 0.1082606140047354 0.6051083387118933 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.3397947867945867 0.0029806729426032 0.6063325190923492 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.1186848907815687 0.5616713499719167 0.6063087225728320 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.2247921607066270 0.4433017940383014 0.6081601603092390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.3326984432417567 0.3359861393324644 0.6063141583945991 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.1152407810539677 0.8949194169622094 0.6053502531326190 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.2166850362762784 0.7731959423623358 0.6067847061057983 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.3287897959360214 0.6629314900032933 0.6079055449630867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.4474062308265962 0.2258463119381829 0.6067722425541765 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.5598678724701776 0.1130431275721398 0.6059041293105775 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.6702001128192818 0.0031722870417535 0.6069764436684614 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.4468844623585205 0.5536764136386561 0.6061841155982303 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.5663240256141030 0.4515841042976754 0.6075946921616113 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.6730531513672868 0.3382150028081931 0.6068328083989992 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.4530994261222162 0.8921430201981283 0.6082273103085926 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.5644081052992486 0.7833651140090633 0.6083843899237398 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.6699709991455151 0.6689144503874840 0.6062561362660812 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.7811634163180758 0.2200301588822476 0.6085660760665700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.8949975315094113 0.1182081620263158 0.6056109140538158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.9990231779721352 0.0055534840309751 0.6070504067939695 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.7810276107527521 0.5568042188675721 0.6084657916082712 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.8883944776861203 0.4430759065016363 0.6051845300268852 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.0106738650316210 0.3398510809030815 0.6078042429607807 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.7815920071714277 0.8859266689327751 0.6061771276215466 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.8857509794285822 0.7746421596763630 0.6084937659405000 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.0082921188056387 0.6717665834058106 0.6064257535208242 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1052248663640058 0.2146889828433663 0.4321192918086835 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9936982610328048 0.2177702499435512 0.3703883398830259 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1090760041922954 0.1089299097619677 0.3728869155094697 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2235129407339526 0.0053418225087200 0.3720570244123969 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1087726464332502 0.5543154811341209 0.4358328468411740 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9965129284734410 0.5575357688882044 0.3693007687638559 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1070482450380087 0.4398966327960047 0.3701929476757737 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2290087009429474 0.3377834096107743 0.3704708540750852 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1126281605506320 0.8917715247075437 0.4354632284274331 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9890650742516729 0.8891892289570194 0.3707167623157290 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1047778317789006 0.7727010155495804 0.3716717914241277 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2177003742595521 0.6621464313385332 0.3712101747352615 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4429410333342224 0.2226441751192727 0.4343257138981439 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3250584557358067 0.2251356125313112 0.3712192188930932 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4371770333338945 0.1009575691522036 0.3715418581882776 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5559931011654575 0.9983016125667703 0.3700239263374588 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4355888326667191 0.5510642267058626 0.4327818660838724 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3275515035867850 0.5535348394882424 0.3710925689428260 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4429533770135750 0.4346896286809481 0.3730864993847318 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5572296822290763 0.3400086290821140 0.3720980968288371 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4340436989989420 0.8814225510353892 0.4335510530470089 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3242283532091575 0.8846734987500254 0.3712643597232495 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4393591621362074 0.7730500889419568 0.3697497886328105 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5611215922738262 0.6682119400606625 0.3710354593273907 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7823713323751815 0.2259636837636907 0.4329282744762528 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6593441102048360 0.2230128430250861 0.3722886235899790 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7758591570847068 0.0980732797612279 0.3693411129957379 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8907668243796913 0.0031720516779653 0.3711002640983907 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7840039872947187 0.5599873449510445 0.4358100603335210 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6560038244251052 0.5549585033965805 0.3708704824334207 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7753267625384671 0.4394858822394157 0.3700920430580266 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8898646454787956 0.3395793848777192 0.3716879167568984 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7740966800834231 0.8931944315952912 0.4345199054480430 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6572183470965255 0.8827475293385231 0.3692080829679918 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7719467088490173 0.7759853663215630 0.3730621019360939 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8866837534077118 0.6696846791229397 0.3706790074214996 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.2239076347055075 0.2254743992785436 0.5655742365046492 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.1074821043354877 0.2196708985037623 0.6298252771812441 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.2262059404497525 0.1105909289785507 0.6294224939640379 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.3477139262852668 0.0097095801052518 0.6299198516063995 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.2276659314988268 0.5573914642094091 0.5643303038203678 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.1074177736412363 0.5616060511143290 0.6270571518769444 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.2278569558151383 0.4433890470139759 0.6308445059198607 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.3317506437031620 0.3336318699339539 0.6288632472978957 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.2274683431261547 0.8840292671075172 0.5674131805429592 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.1175859247066147 0.8948729950427226 0.6303073288349545 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.2326917544509297 0.7829394015092814 0.6300213209097809 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.3371185872225374 0.6722754220075102 0.6294779068010271 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.5649271287545800 0.2291579108437687 0.5651644735364844 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.4447764443110640 0.2185690269256141 0.6306183881172323 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.5517876403300285 0.1079931950500692 0.6277658032786181 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.6753669198111703 0.0076510947291370 0.6291376294595531 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.5525958394489378 0.5530919171548681 0.5679632085282017 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.4440706883232006 0.5515095172589346 0.6298553775500928 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.5525082870237615 0.4389902660466701 0.6272394067532679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.6702148847259184 0.3430521375763976 0.6278351823871732 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.5596987331642064 0.8927803804111869 0.5679774607523721 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.4404745949543055 0.8894412906089818 0.6280605196726072 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.5578293293799045 0.7784874144988148 0.6279449281134166 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.6789168636629745 0.6726563524080145 0.6284708081880407 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.8998927819474168 0.2306246160764265 0.5649380986923671 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.7739227418352481 0.2201300052672402 0.6297708655476153 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.8993186088213084 0.1149850696317670 0.6285200859222311 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.0076621403297842 0.0119312846497046 0.6301007399539714 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.8887203094492391 0.5511785735210821 0.5665591099438686 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.7827948420722995 0.5636672124590852 0.6296763501978380 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.8997248888356213 0.4485829453754564 0.6305750982849476 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.0075123957218219 0.3362301379598999 0.6291128712185661 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.8897638938694729 0.8886906101921541 0.5657019394682825 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.7735810690493405 0.8940661321656125 0.6292450035384242 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.8912017373098728 0.7754098835898402 0.6290264237248097 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.0081293969726594 0.6675034649139231 0.6276258082309216 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0014260738600537 0.9972349314463740 0.4617131804720753 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2198083116094191 0.1054166037622482 0.4618794875002877 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9963435887754186 0.3320861656178406 0.4592653015536859 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2173252680402962 0.4430788684115538 0.4622030637339375 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9920344296943790 0.6605021070747943 0.4594894556438352 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2245232697212591 0.7809288663393580 0.4607774262377988 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3303980039277505 0.9990784679479229 0.4611503037751459 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5600560375455682 0.1156495331530672 0.4618892731063837 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3246038193912599 0.3278126914761788 0.4610152139779171 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5550286375914772 0.4423025431529997 0.4603484439461758 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3324990079563392 0.6665692703418731 0.4605199778853462 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5458959207872082 0.7710518952978980 0.4592012556444026 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6700855861415865 0.0042906613506053 0.4598831036709498 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8914710649009883 0.1116642754575573 0.4587571812913179 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6660709751532934 0.3297271928066789 0.4609606519098478 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8873381633190779 0.4473576496875645 0.4588147189610870 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6645122800109544 0.6710848934585077 0.4590299309023004 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8941150864979130 0.7809551092570072 0.4619719082586256 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.1183223453363807 0.9985585873757854 0.5396012685734338 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.3431264856783129 0.1181970637556101 0.5400856300826476 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.1119176845698708 0.3422607998016727 0.5388768800653516 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.3350986725071088 0.4409160136382843 0.5397556377472745 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.1128116228872408 0.6724549648549871 0.5409296327050215 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.3434528244890604 0.7866437846008639 0.5375642011050186 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.4453618483027260 0.9962910686340016 0.5379020243621117 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.6704787958205175 0.1137223435336339 0.5391054264761201 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.4547935418375228 0.3399757558852404 0.5385490679235149 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.6770137684114456 0.4522253346641877 0.5414249665140832 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.4419829345771429 0.6689713679934369 0.5381585168587287 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.6740696297201466 0.7820491042463242 0.5378471187694926 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.7775312460431342 0.0042882123080970 0.5408907232901077 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.0036687613982053 0.1150815673276504 0.5409622543554800 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.7798905024696768 0.3395597944505021 0.5383175775737439 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.0058886351146712 0.4492442261333221 0.5389617878730047 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.7833698395212375 0.6634781722533383 0.5397548204225748 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.0062421929361748 0.7838253738187551 0.5401213950394730 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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