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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 0.9906819522907622 0.9947687162705391 0.4056012958302697 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1097996764575588 0.2257775638404579 0.4039730771544439 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2235599161539255 0.1083750669326096 0.4048683925911373 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9942309854304540 0.3287459123337867 0.4041419642247403 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1031148521858037 0.5539535155980128 0.4033705801440026 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2194800101029591 0.4432262148130541 0.4052730732473120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0064629836553504 0.6724469882827727 0.4024160189066617 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1134536280013884 0.8853866321936257 0.4031018047167177 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2285276642998843 0.7829915753440312 0.4030585987954292 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3298943398944849 0.0041307731822062 0.4044524706921894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4382844860348444 0.2148197356634554 0.4019005501540392 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5537323979772762 0.1155539280131658 0.4058909548508951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3372172290501833 0.3367674307059277 0.4037822781659617 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4377292974039223 0.5503394813222029 0.4032174705562188 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5506495083756990 0.4463971091879522 0.4060897688668681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3383302700103452 0.6733432987711592 0.4058642840100224 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4392692953861575 0.8842931737515589 0.4021865238933189 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5488466607151941 0.7742239490171370 0.4025871913905993 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6588691928588197 0.9941607607482597 0.4030035383426853 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7770778895545841 0.2220393421681857 0.4011666849620416 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8847462162847609 0.1131143013166127 0.4054592195984710 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6651033541091301 0.3344952683327660 0.4036028195139987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7704781584674311 0.5550374670706436 0.4032586093959162 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8857479858289594 0.4458105935960941 0.4054042855847678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6700904992004778 0.6672443887811058 0.4054259200135595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7715884786537821 0.8830036114754237 0.4042033580940297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8850972771452228 0.7815911829638388 0.4046890791944950 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.4382312019082806 0.8823877016275310 0.5962915540988845 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.5516060687607123 0.1048249911599343 0.5992766705087109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.6696370010129555 0.0008715078925730 0.5944791578361260 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.4485929120796130 0.2249051158335686 0.5948725338935569 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.5596520500086993 0.4489577930880297 0.5990589866018978 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.6731986627115168 0.3356167117146378 0.5963488979357114 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.4390370754521710 0.5488384934034901 0.5949238036698432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.5530114729095122 0.7714910616128109 0.5958205409659247 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.6667712162426638 0.6719363790785442 0.5969724531197858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.7745157885413929 0.8883309441625561 0.5940587614356631 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.8915536431251542 0.1044969867990146 0.5969676879397882 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.0033865064314191 0.0019551756896658 0.5971226418915038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.7778989562960713 0.2177164617267884 0.5938788058164153 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.8983065362369760 0.4509213707270091 0.5963450899415325 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.0000824066267582 0.3316923354706244 0.5961553780333373 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.7818058114980807 0.5507651444551558 0.5938672351322439 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.8854416095237770 0.7791210046119375 0.5989982828440770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.9995495669975178 0.6605644837578348 0.5971422774589402 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.1063895675847296 0.8863551200183247 0.5963982511580159 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.2277487700360722 0.1099116326155198 0.5961943464082747 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.3359911492326067 0.0018049111402504 0.5959883412406515 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.1201905345071020 0.2279684805712143 0.5937023181666893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.2256231568846981 0.4427752329981517 0.5974656820884661 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.3296913318640050 0.3325690009240816 0.5958019506267171 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.1082424646771626 0.5572499291252391 0.5951962005274302 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.2233638300812642 0.7757101474658282 0.5980763368617711 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.3328991293205488 0.6698849003655473 0.5970242153634119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9938140194537820 0.2174415675936245 0.3914915868933393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1069533004087805 0.1070699829826424 0.3923520991112433 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2215536573866795 0.0028874386119945 0.3902797481784046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9966595327927258 0.5526509190896537 0.3932920457676846 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1151581145555399 0.4488871284968244 0.3915450264259857 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2150719032405460 0.3300927905487459 0.3905792399951041 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9943888203371964 0.8885036848536111 0.3922413394225444 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1149805839632870 0.7833614777810733 0.3918196099825632 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2196493732731782 0.6665174074120938 0.3935842144712389 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3338329011546984 0.2236648454541809 0.3920901841108000 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4495260271740524 0.1134096985067577 0.3906325551830147 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5547393106320430 0.9999054808767116 0.3918934071120544 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3248066191954342 0.5502655383144612 0.3921898553397625 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4384237960197584 0.4441919548113220 0.3917284430419231 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5570781702151801 0.3361124615925684 0.3917800773022072 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3372848680145143 0.8946488727218209 0.3918294671316900 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4475718324283994 0.7766445617048998 0.3907356589109661 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5513617643985755 0.6609558028712414 0.3909772391897636 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6631727392317297 0.2280203689046950 0.3935084585627260 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7759008758574312 0.1148586692522290 0.3899603353767311 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8882796725441142 0.9985746357566463 0.3924874883522838 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6607919703087359 0.5522101643723732 0.3914997111553062 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7785698029348648 0.4368136936309747 0.3926321174272289 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8934987744581950 0.3347486566032546 0.3902964218377013 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6699407164714418 0.8943690850990029 0.3903752493833772 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7812063711988365 0.7830607708191630 0.3910650118947874 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8884228179291066 0.6642743743690052 0.3904068854702153 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.4457691629058782 0.1071247513221232 0.6079251337134373 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.5607118870882382 0.0025949559349131 0.6088111946395046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.6673747099362898 0.8850588764590334 0.6071170407274409 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.4473169461130088 0.4392234611790516 0.6089167644689918 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.5520677374276667 0.3350456917432000 0.6086147913829923 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.6736279076013159 0.2271026951107509 0.6074377594005496 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.4391365144114085 0.7759330121311915 0.6094661289301694 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.5579043044125405 0.6659504750380822 0.6100042130184429 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.6714409398428756 0.5617136985828375 0.6097774765683345 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.7732326137219487 0.1094329798267485 0.6068625662262043 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.8892510461516920 0.0036192616148749 0.6090153385742919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.0001572023729814 0.8875790601153130 0.6077625768732166 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.7825211284147766 0.4478046161565077 0.6062718805376323 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.8896263842922570 0.3314807037007985 0.6066622419943735 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.0030095135881851 0.2187274298922807 0.6096772150871366 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.7825347129446761 0.7729198715282336 0.6072824249638314 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.8931385365447565 0.6711495517598550 0.6086508025586097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.0044507347452790 0.5537735965037922 0.6096386105497589 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.1175131433114179 0.1110858398794021 0.6061743674512838 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.2184837294000401 0.9941735682479207 0.6079790501950096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.3375868939131254 0.8936856606351634 0.6065545448492534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.1105988347558694 0.4433599446446967 0.6072361108222308 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.2198039102454264 0.3348754936476436 0.6087289749592106 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.3388037956164917 0.2244632437370705 0.6069473789283880 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.1095200874956971 0.7737123366663763 0.6099601979907598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.2230274032960179 0.6675148768610916 0.6099459850117668 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.3364927765162560 0.5577664480332805 0.6090697058499843 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1155562559727427 0.2233995104852415 0.4309619874356167 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.0012901244832508 0.2244444481015577 0.3707354430533036 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1093655419114817 0.1102536084222602 0.3683654149180097 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2267534558034735 0.0067833020733962 0.3678408424227001 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1146335066674986 0.5592679581514162 0.4321781943903742 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9957619419590469 0.5579270610448939 0.3690175657013009 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1151992903502350 0.4471850576393422 0.3709769704673506 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2280334462089010 0.3395780193222362 0.3692683555356348 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1159284431095604 0.8935602292343561 0.4324555228556589 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9954952231073986 0.8889116998571699 0.3714915354826224 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1094023627028871 0.7735914037269094 0.3713164999344724 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2289542843628549 0.6705631529382037 0.3682156393795866 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4332004744086693 0.2150634634006428 0.4336313851292168 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3295248733765544 0.2137929470384788 0.3709654569328982 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4383563308660566 0.1077382391697483 0.3689174709659915 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5647951017627861 0.0095034456512616 0.3712921568681494 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4379442399302955 0.5557479454705687 0.4342163593663751 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3349028859970343 0.5583847014375681 0.3696344394958201 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4484999638308232 0.4423298533501852 0.3692004258307542 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5656994029481707 0.3427879604376968 0.3703500580736022 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4498385995543171 0.8909074105349961 0.4325740802617997 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3216474067287763 0.8843754763300149 0.3696682009575094 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4385148982498969 0.7723740915086998 0.3678873539239704 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5623422559676450 0.6760614950721234 0.3684954337903983 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7727600403467479 0.2215265058626939 0.4325833139607918 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6589572543508238 0.2231976191730859 0.3714202814153040 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7797118504773792 0.1082318292214039 0.3684371590249477 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8935347493399289 0.0095824723336087 0.3687398781703986 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7776749171003238 0.5546085877815906 0.4331512474253290 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6648214933052294 0.5520215117124133 0.3688102041758637 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7774480263668586 0.4473614719720249 0.3695403358664280 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8939266605890437 0.3382748670778413 0.3691809730483175 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7761099779330133 0.8931614391675334 0.4321629071630959 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6625260495001918 0.8938158519306638 0.3713839901677858 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7740001488085539 0.7734677125809223 0.3711997117098674 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8880532977188050 0.6753660444920760 0.3697982622692574 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.5537184726888938 0.1091218227315399 0.5670403844445081 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.4476793320932372 0.1161298007959779 0.6321978184462624 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.5553671165941810 0.9970056901182667 0.6296153387715342 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.6813341813085015 0.8974423319256406 0.6304835891696932 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.5548318696314977 0.4376706405270931 0.5683290151660794 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.4362843980629589 0.4423077882954812 0.6297002688749067 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.5508621895016291 0.3288714076599922 0.6283423734627168 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.6790793447785334 0.2288961809388567 0.6283220695261642 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.5550427586649984 0.7824655304363775 0.5666625236439673 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.4379442495384325 0.7777909314830801 0.6304744014148350 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.5548384462860079 0.6687328889914245 0.6314904247758780 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.6754776409763977 0.5611185153116827 0.6292022596175481 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.8879520764761072 0.1177691334660256 0.5660939910187508 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.7774723649540344 0.1063435235478084 0.6291009047386107 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.8918583462448262 0.9967943645703582 0.6307656599634562 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.0062572270444205 0.8882700016788750 0.6296142799995297 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.8943122379395811 0.4467308484686875 0.5675584729296593 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.7767590193825943 0.4479329516389297 0.6289340726783869 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.8907380984829132 0.3285305600098162 0.6288132016596286 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.0085967976999024 0.2326635779506692 0.6296555146711355 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.8883863264940509 0.7767998666571088 0.5679303959609030 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.7772637189121979 0.7840047106089615 0.6293393383653937 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.8886428057627845 0.6690952759401113 0.6316035264276019 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.0078289736496654 0.5601531982043774 0.6294367195034054 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.2265626285680024 0.1122462881931953 0.5675506757611185 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.1126035284696229 0.1112592175473432 0.6314021805487806 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.2283257511672717 0.0024652420979021 0.6309129571045421 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.3375112718231106 0.8883835139945748 0.6308192416954617 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.2274145643519055 0.4426538219355616 0.5668102280219049 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.1110662377365033 0.4401710161461053 0.6297089170353691 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.2214929140990032 0.3316557341894389 0.6285262323564981 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.3392958698712706 0.2187157787313705 0.6312608915562792 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.2311597549468072 0.7852216779842256 0.5685433414882217 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.1087983631278434 0.7727750614843251 0.6293568100386464 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.2201582464694781 0.6647288470395789 0.6298222547744848 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.3368904469133823 0.5575426622095302 0.6318897214038470 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9924693824105169 0.9985516909392749 0.4596210223026291 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2191678957103751 0.1060957267184971 0.4604886753781663 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0029613775976575 0.3315323861397007 0.4599233339280612 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2259069859142813 0.4473965994985804 0.4575206271062982 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9962597718583595 0.6667195600800429 0.4589694733488643 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2288949999455132 0.7830716243603564 0.4598061559101064 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3316351923097577 0.9965905538478205 0.4574715711338324 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5542881690574477 0.1085710792949056 0.4608997987665532 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3385371326021155 0.3382984881683661 0.4595071070298371 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5502817150378784 0.4423012670324458 0.4583829087051390 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3319049988426019 0.6705519162760657 0.4594654969211184 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5478902283450292 0.7719728002807521 0.4594483652478787 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6644658028984468 0.0052941606381387 0.4592014726045485 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8901790728584235 0.1138035371740989 0.4577402481658425 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6684651093308778 0.3344066926160614 0.4606934619118714 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8898125948060321 0.4403157420038588 0.4576735877906289 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6705208319497141 0.6689614616874607 0.4572975217845348 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8894203087628296 0.7822065382511634 0.4595483834503296 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.4421139663686375 0.8836884998988586 0.5389940704983472 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.6775094354980814 0.0062108267846686 0.5416741627544912 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.4453297573920712 0.2272308752142451 0.5419265574228139 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.6614773416256136 0.3316258471010587 0.5410804442688001 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.4441658383423899 0.5628455268601845 0.5401705817652026 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.6656494763978631 0.6627217242384782 0.5430949437818123 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.7746203046341053 0.8904425332792066 0.5418182660198148 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.9939528196672663 0.9954038925812265 0.5428855419957911 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.7759035095529737 0.2265463320860930 0.5403853038102175 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.0052686370679057 0.3368912446792522 0.5399008227992652 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.7845333364968602 0.5546041133545374 0.5418549509503517 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.0034730792999509 0.6714810588463713 0.5417381000195607 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.1110812920868828 0.8938130578478892 0.5426850057599603 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.3301629378233373 0.0020392429393185 0.5420456430536130 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.1131298239289031 0.2161789114830502 0.5425439323387816 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.3368451407290010 0.3306511652098350 0.5410609689595148 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.1194662221126630 0.5625309678367374 0.5426852816163753 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.3357588173905633 0.6661203300726461 0.5431810269984003 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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