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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 0.9973575058592065 0.9959751380317156 0.4063702949064796 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1127845541752178 0.2167702023412570 0.4020668670172151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2199161309743866 0.1068903124308457 0.4038255610857895 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0052724984158796 0.3331149615723495 0.4053740225720589 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1109489217713728 0.5578945388655935 0.4056947612240783 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2217366041075347 0.4400340847123227 0.4059050104474091 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9986371351670085 0.6688638263129167 0.4036484405707154 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1175620199745330 0.8939392159675148 0.4045890440233388 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2264279951708663 0.7732382970617513 0.4035013179870097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3299426765573024 0.9974140756908955 0.4043065291495628 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4464345657595771 0.2269985509701302 0.4043919454418059 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5597550505753678 0.1188714065661146 0.4036243582938783 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3373767139472346 0.3286037606553674 0.4054612679696318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4407343882445788 0.5561035019014644 0.4058398237467026 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5549836488131406 0.4506923526887340 0.4041903636490837 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3344130473218151 0.6690402464083138 0.4041909391078681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4461350642901664 0.8845546675705815 0.4024078291451894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5562051071478122 0.7752311132658559 0.4069853790271469 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6745359751096150 0.0066577221231163 0.4055522319081533 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7790838727467219 0.2271359590730135 0.4037930772859968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8891685018433965 0.1071614658892705 0.4061834854144066 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6663840401125773 0.3385237718320082 0.4058867454512221 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7860319454288465 0.5637057410717264 0.4038630340006069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8912353697986748 0.4526646991598738 0.4038972011868519 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6666195806398795 0.6621789592948434 0.4062813719619773 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7827515026154864 0.8872396847093686 0.4053968800394883 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8868391901742499 0.7755493702780035 0.4036125495260194 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.3328024269861260 0.4434447113521900 0.5947573388275740 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.4372609959187032 0.6660472560682655 0.5953567460159963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.5577975268850587 0.5591506407408922 0.5965208486560070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.3326830393177840 0.7787644648069717 0.5963021939565486 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.4337766839295397 0.9940309419647385 0.5977574533889605 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.5574739715488287 0.8905540092008257 0.5938702316582778 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.3288415612495493 0.1050055429880518 0.5951180623162380 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.4425256636846087 0.3347697161415052 0.5959206263029820 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.5564886923356085 0.2185257981255537 0.5966316477163601 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.6584697105674872 0.4362351561411344 0.5941455233088390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.7699149292406381 0.6588947948507287 0.5969776736664061 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.8803263955392674 0.5521190210970912 0.5958646676805912 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.6598026163309221 0.7699008361910653 0.5948121787968830 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.7717068324326485 0.9931073783774103 0.5971820124942154 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.8912026891760724 0.8851584081468891 0.5939816899350020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.6698280369818949 0.1130391944879087 0.5951669307274703 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.7804173169449331 0.3363306204917784 0.5974883668605206 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.8860890692403901 0.2165816930804964 0.5940874339707414 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.9972162490217465 0.4362994705227435 0.5931044564357610 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.1018907038957543 0.6580540584739635 0.5960456301366130 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.2192240939643214 0.5552441645691636 0.5937994663545801 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.0002488284349143 0.7785962776169312 0.5931602275578017 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.1068243606520578 0.0054063333121717 0.5955320812470324 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.2200652481148126 0.8847928832018288 0.5946814258907074 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.9999099244905426 0.1083339401118417 0.5951228406214004 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.1051863857275086 0.3297323086354816 0.5965082292001951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.2249675996510052 0.2249999188148229 0.5955071017109559 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9939621303820252 0.2176774826173258 0.3922738168790750 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1138010932609442 0.1081397665423731 0.3915996461851668 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2285402508586299 0.9968265388134901 0.3930769776825745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9996513030580714 0.5517187270839630 0.3943726738661957 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1071553935288994 0.4414669684431426 0.3949154635098419 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2304518411884967 0.3347635119051861 0.3927996254762287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0051505141139736 0.8847655955041139 0.3936632119571406 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1166301460325319 0.7814039270142958 0.3946106841309099 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2190991027700935 0.6632294672715412 0.3941912767839890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3413286742592126 0.2309116266716654 0.3944633566496567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4433589198753904 0.1054879033460742 0.3945121625548609 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5640456305474735 0.0011154898558949 0.3939079634920071 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3302956013420129 0.5554906831977295 0.3940397780828190 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4485973325169357 0.4400750919409824 0.3937474956519285 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5605585663205621 0.3334047529051129 0.3937031901997567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3361340235515596 0.8867704084811846 0.3933313497729952 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4455126805143985 0.7833830522423684 0.3920024403079619 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5570036281173392 0.6725166440264214 0.3920155717930581 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6757773785081593 0.2270266147595972 0.3922034054229895 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7829171876080622 0.1087720192059204 0.3936957319320310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8947991312653418 0.0035880064170630 0.3923739072301402 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6690672449364301 0.5586853899141788 0.3922331480692876 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7838271537941504 0.4491816532762467 0.3935202981693424 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8846490461524843 0.3317083213884191 0.3919484872473188 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6708998031886979 0.8840072152423070 0.3949986135937646 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7811511152950946 0.7823774502859951 0.3942470931358020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8928322423512555 0.6631280240375557 0.3943564501214551 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.3296293283138077 0.6648152775494210 0.6051685216838095 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.4341729510786002 0.5493155761590404 0.6067404292932973 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.5512307361658754 0.4377263663114759 0.6077719642859423 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.3362412857337688 0.0034667769813851 0.6057707438544767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.4466715973739164 0.8928195827629715 0.6063328031142613 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.5536034662269995 0.7764144505917262 0.6077257069054369 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.3327926408781813 0.3330021736865306 0.6075038159094714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.4417766661996825 0.2220565569168980 0.6052953400004047 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.5502511261741153 0.1096997358452956 0.6079154352531071 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.6549255356196134 0.6587212084415143 0.6072078121371720 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.7736183115911740 0.5537093898349513 0.6080034866384640 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.8861530004628938 0.4498074483731828 0.6075880403078200 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.6586628724162296 0.9981012983737997 0.6053426811684322 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.7785265738447864 0.8935687356198408 0.6052468442345823 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.8906634121626406 0.7784342817964160 0.6051771044444029 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.6660198381341362 0.3251562123874626 0.6085054190184617 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.7711966499345345 0.2164887283891628 0.6070558402121434 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.8818060395996237 0.1040600113407849 0.6069395752488745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.9960074551373665 0.6616864747377440 0.6067199413055113 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.1000537432758081 0.5482139507639414 0.6071741955887348 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.2149247294033486 0.4418953377988179 0.6074698600791767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.9997942541761338 0.0038896072426735 0.6075376967205789 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.1058689366191897 0.8813967837423692 0.6071501138262220 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.2239411242921671 0.7818569032581822 0.6072033378889610 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.9928978409121416 0.3330819026860874 0.6081007102665184 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.1034125361797127 0.2202788829194648 0.6070618912376227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.2238937825459693 0.1124297920868079 0.6073482477566625 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1065828926057452 0.2190369089406352 0.4319972519232944 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.0006002892982677 0.2184323286437887 0.3700152776540075 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1168431890002859 0.1137699866366858 0.3718755281503417 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2312522185347013 0.0026587788085889 0.3721468363585687 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1118781112764591 0.5622805372931907 0.4347383815159273 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.0048552549100591 0.5639131432551100 0.3696943300751957 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1145127811366836 0.4483428151711175 0.3714108005614837 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2282625349417655 0.3391366907429724 0.3702969185258964 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1121364493398052 0.8928045882701642 0.4356698831195743 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.0055111837712032 0.8950828596234401 0.3689710393908017 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1110458619849828 0.7722163194618394 0.3697351117925851 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2227177317662523 0.6665763546271705 0.3702663488206456 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4505809085523100 0.2232201781230508 0.4321211122600156 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3383169601432668 0.2287652220456914 0.3689960860208772 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4541688351397266 0.1131648676789807 0.3708473022175492 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5676126829538917 0.0108150150190652 0.3722652812625287 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4458904196987066 0.5623629636552070 0.4341203469314483 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3377345554894088 0.5640557473314788 0.3725031297413546 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4516875507719900 0.4480390406703270 0.3701213669007364 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5644201495329448 0.3390886609699687 0.3707634162360745 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4480874970535539 0.8860583499643827 0.4351769558645680 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3296976266576622 0.8860558863692176 0.3690677671231510 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4508750756761069 0.7812144088541390 0.3697440567187901 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5677219620549313 0.6755016617241003 0.3723014524927638 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7809388994153983 0.2167861218545800 0.4344301017154918 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6711743463987873 0.2227281552746628 0.3698255857287792 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7767476555855670 0.1033176347065842 0.3707755443468232 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8878993923019644 0.0037148194458662 0.3694741936195263 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7798910564891028 0.5552807700842053 0.4323624081952191 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6685687941397782 0.5613920140555604 0.3712403059871432 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7782358855753705 0.4438817493296510 0.3696478986112282 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8919325180388770 0.3420911965891431 0.3706293201678105 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7844946878691529 0.8932045722739207 0.4335758047638033 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6716523348929777 0.8942764685850441 0.3691748096905029 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7844145490607750 0.7772751364927862 0.3723517967975588 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8942948351807177 0.6729687056226978 0.3703397680288641 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.4422853210533700 0.6591987199646631 0.5670106197576793 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.3228528547116548 0.6644299808743512 0.6274942024821073 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.4451255445041510 0.5474170024876002 0.6286035828397826 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.5527798290693854 0.4438354767497909 0.6285186559001439 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.4363192584918879 0.9988586901125566 0.5651595268994868 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.3242444562536176 0.9974514180928650 0.6291425292080534 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.4432135741526920 0.8885550506642055 0.6303859734761614 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.5604676148389388 0.7790438361989854 0.6293587690872522 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.4393305986151363 0.3324223995560828 0.5667867062273170 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.3287626580012670 0.3376671567246295 0.6306442275433417 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.4379329538646961 0.2174561292477315 0.6303498417672662 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.5521341237770496 0.1157468433177099 0.6302158152163453 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.7660108038823488 0.6585031194121017 0.5646161563456684 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.6650669551871730 0.6695171132895440 0.6275100062705777 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.7751552974649771 0.5447704550135239 0.6308739156589307 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.8927190422252351 0.4512743823302364 0.6287284622910659 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.7775370536887709 0.0028857973527802 0.5663216476711653 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.6535742683750517 0.9912809675754465 0.6279080995158345 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.7692423332240931 0.8775346947737563 0.6299798281692440 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.8926839987954283 0.7842998146074998 0.6273579583988891 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.7837437668292353 0.3380325248968181 0.5661907172686552 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.6616771598670944 0.3346612233267530 0.6305394751261555 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.7663753851310816 0.2111284572050116 0.6304591479043467 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.8947490233209502 0.1135308027608294 0.6294916346308930 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.1058351784171049 0.6603056803198799 0.5674022705279540 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.9890264748786846 0.6589564752329494 0.6273155213169831 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.1064986963082009 0.5478375759088903 0.6294998671598518 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.2231985760767302 0.4519295161494689 0.6309520507442372 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.1059531403143755 0.9958912814528086 0.5655174218271749 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.9945955072102859 0.9956008457861876 0.6297580903957924 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.1119558774320909 0.8837956260283035 0.6305951525954601 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.2151345125803906 0.7762051245888025 0.6278587485981416 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.1035115884399402 0.3262091272823828 0.5653725108970851 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.9877948632873915 0.3288513318201786 0.6308524334525094 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.1054789281464642 0.2132223655513676 0.6271491775506793 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.2212765944391982 0.1063656842207706 0.6301073832429130 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0062007883660227 0.9980028152466192 0.4609595638396019 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2316437019500750 0.1185425215547362 0.4615461533281162 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0115504142497686 0.3409606998221824 0.4613749489405808 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2250702954547809 0.4446132206050198 0.4586779536892328 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0022912612979758 0.6727051936320201 0.4609004647761530 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2263287700773080 0.7765293868468274 0.4620363953826113 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3353953881801900 0.9984962440774803 0.4587625651138616 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5531447790582651 0.1129336845925331 0.4620318509414430 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3279039074677987 0.3303042092504769 0.4589613509276789 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5557517745363525 0.4408197668659706 0.4615549592610815 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3301164610232980 0.6672663246947560 0.4601293033575169 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5609100746333396 0.7736014903227950 0.4594044915890364 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6733405901018616 0.0037401426794725 0.4600673253884947 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8923668345287289 0.1123943422728892 0.4609084199025980 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6756571706952780 0.3400491644936123 0.4616259526641923 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8853740194580614 0.4413005970664097 0.4621395612146560 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6708181521943554 0.6668656645439639 0.4612486581048401 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8874124727436870 0.7796923803479056 0.4600369961971791 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.3317350493368608 0.4471335025644696 0.5394488940597459 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.5540805246516650 0.5584474590194530 0.5411699524997521 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.3312829411607766 0.7787532066247224 0.5381132764820046 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.5537957406899938 0.8867235351259147 0.5398880973700958 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.3268619748929510 0.1049766897545093 0.5382810840588279 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.5525609425144189 0.2239093222257210 0.5378132945559646 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.6655759512377386 0.4362570331622455 0.5380843399031268 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.8830478667395854 0.5528791828874002 0.5391048591698244 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.6663390951999871 0.7702331590222046 0.5396396977669979 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.8810410555473913 0.8884103564902494 0.5391122240947201 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.6636318042767601 0.1092995341300351 0.5415032314043263 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.8835687205063117 0.2240321507007655 0.5396118775147914 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.9910050423067377 0.4416596757340515 0.5400323037250176 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.2216453286427892 0.5530041742132522 0.5400354977397833 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.9952438722446382 0.7814320090197802 0.5405806667637019 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.2178359230025078 0.8862388295284304 0.5411265436573230 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.9957896944783068 0.1102313350786844 0.5383848292061939 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.2238337664637437 0.2230533676407796 0.5412401424219256 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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