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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 0.0135023113327385 0.0053521843393850 0.4054532000034202 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1261817430444929 0.2305852963714542 0.4043764637021661 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2272735750363106 0.1069305703840772 0.4043281826728686 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0091801178469712 0.3331236530382768 0.4027363437006782 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1152400488516229 0.5521502520543800 0.4013982300487659 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2288943774025969 0.4494095986217359 0.4065641894436569 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0126461777441610 0.6733261732374025 0.4032335828872067 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1211915590864868 0.8892453246792318 0.4026291015843355 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2282262247170937 0.7794337273832249 0.4061592089158133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3458001547326066 0.0070354855258406 0.4056339768335893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4535158263481696 0.2249781517237965 0.4048646018187622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5556640564411326 0.1103573477607017 0.4048726303066539 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3419607546927819 0.3367319601718601 0.4027594951485577 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4463354193787388 0.5565700338751226 0.4034955682223539 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5555849450167181 0.4445039525594605 0.4065450835810143 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3387196149723997 0.6732157712559748 0.4038224593020447 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4514746509667009 0.8970573694645091 0.4030070060202139 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5630117255914889 0.7792830611618999 0.4029329330306700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6738145343540390 0.9997765067299635 0.4049301953636479 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7833926421498835 0.2188842657843340 0.4038591889872556 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8979947922517449 0.1159906382818919 0.4043859506357272 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6734604529524303 0.3294343761454837 0.4037105675604137 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7786293016105167 0.5580717111025929 0.4048246297948772 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.9006001502906177 0.4491137422430921 0.4063858998861744 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6772132187350886 0.6729399651307294 0.4058151998504445 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7838926734718049 0.8892454321496031 0.4021425886114606 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8919556653221042 0.7822770339188788 0.4046145677028459 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.2166186576988584 0.3294413189431152 0.5972407492879109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.3191373950293918 0.5475930958898568 0.5980488576961911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.4358303250019409 0.4374490260518993 0.5950257741728485 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.2151060414839690 0.6662353430164779 0.5934592220792591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.3318101040441400 0.8837434128373819 0.5973128124234002 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.4422753287975683 0.7711777447292453 0.5948345599478223 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.2218387828407050 0.9981132614062997 0.5962986807689625 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.3264770528085437 0.2259866196599011 0.5965541947285292 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.4428551351157647 0.1095004453411356 0.5961586789065332 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.5494528293096466 0.3356769916208457 0.5962306441296230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.6640845997443702 0.5504102482487226 0.5980530344991655 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.7684957077325142 0.4462940407638991 0.5951735924133869 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.5486674904132687 0.6648867542502951 0.5948634495023974 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.6523690061319918 0.8812910969440217 0.5986549100647401 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.7701398140210713 0.7811377746589572 0.5971658607689616 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.5503451257326136 0.0052563339293371 0.5968822333409562 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.6654588628738798 0.2233804510113403 0.5971764475396707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.7780397496782484 0.1166749760549813 0.5965531175366029 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.8821100502195093 0.3293879319821700 0.5934484730120108 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.9922431431826634 0.5533983430323692 0.5971269071986540 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.1069361079996912 0.4472155248114364 0.5956249381054657 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.8846284018867085 0.6605655012061381 0.5941877417926602 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.9898482001398968 0.8882828809588550 0.5951638410701690 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.1138852804274952 0.7827091309919099 0.5935965057929334 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.8791291865142594 0.9996367967888722 0.5948276251203540 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.9913204526551129 0.2197472062003052 0.5953580941976413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.1037741818091473 0.1116500199316533 0.5955399107545165 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0061096111915383 0.2289174581893080 0.3919310835613854 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1082836570214550 0.1051031410289779 0.3940070398783069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2293254282458983 0.9998025352738859 0.3934409647369395 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9971203997940158 0.5501034844695865 0.3926702401571676 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1115511415732899 0.4456852901146219 0.3912927236048482 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2254642586794664 0.3305842115676989 0.3919246328575466 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0016321089896129 0.8867475006079567 0.3933547924567995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1191416036422001 0.7820696709804701 0.3939628802610408 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2254499165071842 0.6655933253097998 0.3907792184005142 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3382890625665970 0.2296944246568687 0.3943307733565425 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4489859613130365 0.1182936161882757 0.3926344754495147 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5620881643421460 0.9948540425897484 0.3936231124955085 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3342945195792530 0.5531879728586599 0.3921829231124470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4467270521401596 0.4477697335680357 0.3918351174066707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5618960536683940 0.3333246858913630 0.3909406701546117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3314349702987134 0.8858429152957560 0.3906549996335758 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4476965595727802 0.7824743918458539 0.3926889755955428 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5656729007471933 0.6735706014117437 0.3910138877984635 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6737752299071545 0.2302378612437488 0.3906476017976954 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7864399712990103 0.1085907260959749 0.3942504646358184 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8990932989302022 0.0001559692861836 0.3935764082495301 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6626874138939188 0.5505588322719086 0.3906522459275007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7829123763379355 0.4415656932178193 0.3943241068983094 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8883038562282909 0.3309041589795863 0.3906115339978413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6739041163090431 0.8883163114248567 0.3919106281098543 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7852318716375986 0.7752137353505518 0.3905874356699407 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8921722754904359 0.6644145603215874 0.3915908582416784 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.2192871880527100 0.5551778530160519 0.6079229711149674 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.3314964860356655 0.4477156646002174 0.6068429752947595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.4407013871741609 0.3371953466772256 0.6074397884142567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.2102862576017570 0.8850810548091230 0.6060766512166476 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.3332347606445730 0.7830207809460907 0.6057091966568274 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.4397738469240985 0.6659348576997218 0.6081879844717405 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.2152185329400771 0.2249623212678978 0.6085468501137875 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.3251229180328723 0.1135049228109088 0.6058276477633767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.4314067045161687 0.9945089832398502 0.6069656243324593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.5444600147108971 0.5517628619317452 0.6061671651148950 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.6673633149309445 0.4430758980635425 0.6083741916533327 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.7730065403961681 0.3281696047454906 0.6082322150918246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.5409494952946166 0.8821109997419232 0.6086049482914598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.6620093169739198 0.7697194263460285 0.6068167904509869 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.7702666869970585 0.6702990079836673 0.6070080702279438 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.5556171802531314 0.2269881288835560 0.6062440994282496 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.6606889740453071 0.1162949143006403 0.6075203120277003 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.7768114406290245 0.9989464084984626 0.6077145340909587 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.8833079059620533 0.5562448581144902 0.6067145044146268 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.9978134884301866 0.4370857045829646 0.6071755302161324 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.1070566425162131 0.3385637913738538 0.6082562761932120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.8821762005204501 0.8810226077758154 0.6064769873013792 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.0022042428215450 0.7818544155735663 0.6073623751990933 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.1040937046404900 0.6700124957816296 0.6090609638462174 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.8876120256376325 0.2257599228696013 0.6060003438556499 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.9947088538859522 0.1086242692125215 0.6058696810534804 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.0987685878862020 0.9942794276385022 0.6069231559521806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1096845188854999 0.2167883767119658 0.4316518939637672 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.0012107801117869 0.2266218178181962 0.3697426768223628 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1076965180131672 0.1022841168472782 0.3719367611737056 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2330594899450139 0.0035606653777765 0.3687663576449460 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1197278808183516 0.5565003541522016 0.4338565667735830 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9937224420939368 0.5506118279379588 0.3708272606650128 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1180077163474721 0.4485165589353380 0.3715639577562764 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2246858666168015 0.3336130745890457 0.3708367583550550 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1147026454767897 0.8898388098090032 0.4321860745677624 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9979438811349649 0.8868220823971317 0.3717986357514212 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1199675410974844 0.7756096699304668 0.3692983344659447 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2321735900981998 0.6757867175943202 0.3718251438443028 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4441143371084671 0.2203809277721081 0.4342337026980088 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3361494442691276 0.2296657340552254 0.3685263460750612 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4487147618659858 0.1056365213002444 0.3690071518113659 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5652786334249923 0.0068697479005427 0.3693477223124385 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4439117044094633 0.5545421023568243 0.4316419608154600 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3369855401183376 0.5562323752080218 0.3686860293263334 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4461932551250615 0.4368482796190899 0.3722036703111693 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5615850139993298 0.3392498449294548 0.3683773546585573 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4528708907054109 0.8968087825879190 0.4346201371877731 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3395237415522163 0.8901019615977831 0.3688368050891308 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4511615077696381 0.7795310866215677 0.3713048363210576 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5667257096777044 0.6779653468773617 0.3688227515047958 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7799090609052752 0.2240943431523172 0.4349980573984925 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6674091780252285 0.2251591546607568 0.3709865359365819 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7887492734791691 0.1145080746271029 0.3720406493640975 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.9023153974365643 0.0029297139351517 0.3692959407820048 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7904659031145639 0.5617506582424227 0.4337377788175849 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6687980270145858 0.5630589772701298 0.3716272801885204 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7851648377834618 0.4449512136368064 0.3688532625896421 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.9031694994489691 0.3415680703684748 0.3684362924398294 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7869220669161540 0.8955750278423826 0.4334869351121607 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6746784241936485 0.8963844424457549 0.3706349298537450 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7913539035764130 0.7805912300859168 0.3704270583826505 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8941756731143065 0.6656580549149336 0.3694931047231156 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.3306266773721193 0.5524634227701570 0.5677653556748181 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.2112363966259886 0.5484316867102935 0.6292700397873134 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.3245006709081846 0.4384061845022997 0.6277864335420922 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.4410422930669904 0.3412501136553472 0.6285056092348408 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.3299276512662995 0.8841760993965203 0.5683215010251608 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.2157793150309808 0.8932805213711585 0.6308596253884984 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.3344640905210973 0.7745886101609456 0.6292053027223629 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.4400115010503987 0.6704019668796616 0.6280851783029232 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.3256387518562214 0.2189784893285937 0.5683577557615215 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.2121051428705704 0.2146773015564383 0.6282370549664416 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.3292191186644561 0.1010808000727944 0.6305931643571602 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.4456724543938481 0.0064827276428313 0.6289246827718523 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.6574843962832317 0.5531885021633893 0.5670694181756564 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.5463100912409745 0.5521848412232494 0.6283955571904343 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.6663621541460802 0.4436574120196459 0.6301436520848290 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.7749022013260641 0.3321716165184666 0.6297426046792185 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.6601960447573976 0.8837192449204595 0.5659208167877243 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.5437651279268522 0.8897089024415207 0.6316771531434749 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.6572103571108151 0.7722548027582335 0.6297668382240434 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.7778334598152274 0.6641879114256170 0.6290257926304027 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.6555086686562609 0.2169480672985063 0.5685286297388565 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.5488639372120681 0.2204386934877877 0.6279787668572113 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.6574363726065553 0.1011036840542612 0.6278201166153944 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.7755640652298036 0.9950016346371525 0.6315175378919647 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.9892494605060178 0.5557019123272532 0.5677976734522001 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.8762022047995410 0.5487776392947866 0.6310727821509426 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.9951867207168565 0.4380166618378665 0.6313404943389924 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.1074320684900618 0.3297345057064843 0.6279181435905903 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.9927833113271004 0.8821965377963134 0.5682594903175174 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.8820160678193749 0.8872029696566360 0.6283409121131834 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.9952726928724924 0.7667990053913341 0.6303668763561426 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.1061303196295631 0.6729726971523738 0.6280749830748338 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.9918293736237979 0.2273317723595660 0.5659001093798858 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.8759437401149952 0.2173868193577652 0.6302199502468413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.9997646722560566 0.1081934591374448 0.6292402387949897 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.1064577425008116 0.0031421312497471 0.6305937837743802 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0039426558031074 0.9944869545770092 0.4596179546944142 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2225004352250428 0.1087965494323373 0.4613066395916373 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0014695752078220 0.3283686317989662 0.4590285016396655 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2218697428895881 0.4389753742743469 0.4605646888818608 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9991220364419683 0.6619205119217338 0.4585030539681959 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2187469991430208 0.7731166616480384 0.4586585446079287 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3361610392763382 0.9999560976419908 0.4584094542533181 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5586327322425721 0.1187155682083125 0.4611140242032091 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3369402354329600 0.3284678019790794 0.4599470236637982 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5611921602832282 0.4522927818869522 0.4607536587163233 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3408050204397024 0.6655273269086752 0.4589844609571537 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5548424997209870 0.7721657910383949 0.4602905841080127 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6759744266472811 0.9983153988130763 0.4584899648724403 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8962408993938225 0.1099371420767642 0.4591474083628610 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6712025111128734 0.3298667411381704 0.4610211918791673 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8942106863272954 0.4437282497157926 0.4578329136048809 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6648078091074859 0.6652372605285460 0.4586695597990953 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8888308928852388 0.7780847811988671 0.4598296103781497 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.2141284144335115 0.3310561423189289 0.5420958516675435 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.4385595128905032 0.4492724090966073 0.5417554714929197 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.2153447790759131 0.6679537184784640 0.5415429949263952 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.4438201946205330 0.7776541924215735 0.5384350489074595 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.2250419941108416 0.0032887477831848 0.5413766862771703 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.4350803336950589 0.1064545228472229 0.5395953677313827 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.5445792856135753 0.3323267684993288 0.5419818822666511 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.7640570051455152 0.4376518732594238 0.5388799712189046 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.5566058261469854 0.6721280871372656 0.5391937196855132 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.7651051530717585 0.7715845434448747 0.5390551066326701 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.5527198242575134 0.0033668948770064 0.5409778844844702 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.7721905692436062 0.1051195279370875 0.5414939491471451 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.8784098165004689 0.3307802377784958 0.5418139174463555 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.1012754252208782 0.4467647350270001 0.5391781719772026 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.8792067746395138 0.6583135867498913 0.5414126978487679 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.1075034037885777 0.7829967431682892 0.5413974212563091 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.8842153737423450 0.0011039924592028 0.5403477380702451 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.0970652555386435 0.1030585533903970 0.5390465928067041 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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