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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 0.0063098169571674 0.0115492914066265 0.4035960668511466 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1106513745816349 0.2253508859082967 0.4023741446937949 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2272387541001700 0.1131881703934992 0.4035803957555160 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0013033204634706 0.3342077284317132 0.4020348534342196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1056275953301124 0.5572759514808273 0.4005316487551895 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2183747727332276 0.4453239305019794 0.4033164469811077 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0081818633528705 0.6797485054967569 0.4040319516116964 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1139982423485406 0.8951167941552540 0.4023342994676137 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2172292213455174 0.7791705901297428 0.4027206409647590 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3297314054310324 0.0054956757268043 0.4044758187692403 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4470327591773943 0.2271362906768109 0.4007262738636065 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5648081638580364 0.1211601307458602 0.4047564030437012 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3318653883243966 0.3400059290314368 0.4033005150180524 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4469755855624097 0.5620517870870706 0.4034256731977421 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5606646444285850 0.4528728989568712 0.4023241361164029 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3308561231681352 0.6717176457595194 0.4049400153998582 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4497143008115771 0.8887529877105805 0.4028646856692308 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5663960369990956 0.7889512386660114 0.4028555678858682 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6649131196294097 0.0059910786051748 0.4055778049411618 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7880816684543460 0.2318622928347001 0.4027102103119082 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8971185525529685 0.1169586539269816 0.4053956284702318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6675150185912743 0.3420505421400002 0.4020411340218726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7763052001741213 0.5589344828877677 0.4039909928725691 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8986094448732435 0.4547953629516914 0.4025130018432751 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6784824203628466 0.6796072155994506 0.4041406994309499 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7810925394965945 0.8941988165890270 0.4010649751779471 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8887238537516765 0.7814562637809866 0.4031587848857250 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.6577901035727655 0.5425357155222378 0.5961981765023238 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.7761820719002298 0.7734361063022063 0.5971791214402087 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.8809132779616353 0.6542818179354893 0.5971081809876219 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.6644249543666870 0.8881775076517546 0.5953627360302540 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.7765308251982419 0.1073122423225727 0.5966072459288414 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.8850076818492980 0.9879797896762318 0.5956152696717800 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.6659585472045679 0.2176020959023131 0.5950564488833424 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.7704686927498644 0.4327760060752289 0.5970821269931058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.8924673419469868 0.3287580537898476 0.5969808855875061 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.9971607688978245 0.5460089289038221 0.5977212569592172 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.1103389011970232 0.7662489727342783 0.5994469450507133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.2193300190631566 0.6569620685354576 0.5946850170293011 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.9983916892039416 0.8800412983526239 0.5957030638887300 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.1060476991272267 0.1024359057904509 0.5995607714193258 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.2206667451996449 0.9964391289556460 0.5968063006275153 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.9900283034489570 0.2098067439050672 0.5946153380845335 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.1113779107894796 0.4345131457293737 0.5987697294062339 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.2138405165373668 0.3260897390397046 0.5955179001578823 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.3322223783494904 0.5455100729688643 0.5944324852200111 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.4477325148932136 0.7785291128185134 0.5971685592185133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.5558900570283947 0.6635790904447699 0.5983895726056878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.3244778400388204 0.8801334864470184 0.5973402869179477 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.4486520556723680 0.1116364017165221 0.5969885640696969 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.5481818444073187 0.9952853853678451 0.5946196883334335 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.3338724801345692 0.2195462328837242 0.5980591416993749 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.4434189356957158 0.4367287898883688 0.5989290813045165 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.5512561647072154 0.3326217686090957 0.5983276308358176 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0056464747792318 0.2308283890994397 0.3895489738979591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1213069606951184 0.1199194144010199 0.3918351081840085 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2215016037416717 0.0036983633169292 0.3909602931108720 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9998784157115614 0.5642566513434584 0.3925539382294064 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1199945642042120 0.4538304039020947 0.3899934243163364 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2231883832311618 0.3416763612796396 0.3915697998766954 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0059715350925570 0.9014019965843927 0.3920628161206538 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1044750890169091 0.7764161179281652 0.3909146488535574 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2270669647614678 0.6760617772653125 0.3919841046342423 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3301004167998539 0.2247230008015637 0.3925384758128809 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4448183765085739 0.1142515186835828 0.3928979896313249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5610687604583039 0.0007260267952433 0.3922004910219148 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3311301392030769 0.5636488792660667 0.3900341395934926 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4540200178959735 0.4531935268898024 0.3905653922544338 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5637126572036434 0.3453666703479210 0.3909252728553084 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3394040191784714 0.8976426450395080 0.3894655477477297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4505832265981922 0.7801032817442538 0.3910010233191548 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5658537831165986 0.6752260791374742 0.3925454245779321 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6698168359387893 0.2267720212874736 0.3895338261185036 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7776275942675673 0.1151997865196907 0.3909580502359898 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8989185972499216 0.0105639941510875 0.3918195627782057 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6743353161246135 0.5639659972500196 0.3932055804027525 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7770966479265761 0.4506606550650025 0.3900354913093698 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8871078771144347 0.3349473324953413 0.3905643532912794 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6676763196911989 0.8935447247137526 0.3895624904271377 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7841119732707768 0.7828369505520477 0.3915186614350858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8865075114470498 0.6705386634818371 0.3930046644544952 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.6609930765052886 0.7737344287026973 0.6104816296860129 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.7755421265865531 0.6634318505121694 0.6096949448145829 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.8898877823466982 0.5567336922082690 0.6104114255233016 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.6698104275297845 0.1092528419873664 0.6106248411393186 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.7713767129871075 0.9894939690614165 0.6092235899008245 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.8876116711739758 0.8792018280736168 0.6102544399899149 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.6611309791207511 0.4432525909963470 0.6080240193367739 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.7723690367392116 0.3313963735040711 0.6106274493410371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.8834453100991184 0.2145394197848872 0.6078549046764126 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.9919062713108344 0.7720778629807075 0.6096319822567683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.1142494863617527 0.6596453441982584 0.6089362279778511 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.2253399783543881 0.5553742699936838 0.6079135336353533 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.9965302490786285 0.1008172027438951 0.6089849036183785 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.1158721893780039 0.9987371460997335 0.6104644991723331 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.2180755394082898 0.8901367172062049 0.6090850645205448 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.9931328340472230 0.4406774152022508 0.6084059701941604 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.1042734442170803 0.3252173449433097 0.6069262352810862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.2243867245825161 0.2227422019989306 0.6091375850554562 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.3261569885994118 0.7659044091348731 0.6075641667382489 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.4366036280631297 0.6532384132899380 0.6070591587964249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.5524501641339762 0.5509739857032522 0.6097048609426590 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.3349407755482563 0.1064341796992331 0.6101518628385282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.4449441581648041 0.9970388278880183 0.6089969783818640 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.5449058935876810 0.8773823605394018 0.6069759601283593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.3270582946585495 0.4418400947895180 0.6103855150325118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.4419492797665284 0.3208889890780142 0.6086705175249694 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.5512655641517560 0.2101748365763882 0.6087156744746691 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1079019838967199 0.2278803135485454 0.4325414660988979 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.0015462222096371 0.2343474864137731 0.3691838491829220 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1154804355876006 0.1146128106258687 0.3696425732876149 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2312603601678090 0.0156549024471113 0.3702982953253896 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1192696930910762 0.5619685008323945 0.4312873978717733 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9969460544401090 0.5593596277379053 0.3694168785656395 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1157760156708382 0.4424875350759938 0.3704683823186627 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2301319423925622 0.3478023159505685 0.3701423981119297 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1121411370835863 0.8902713911130161 0.4322537461732728 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.0077559647554533 0.9011103709908834 0.3678549752756654 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1119732154157954 0.7831872351658039 0.3682722483902879 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2301116109375296 0.6769933145853452 0.3699131240868302 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4449316282053152 0.2264099017318412 0.4322262210491982 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3286324652790106 0.2215886099390163 0.3708729931364278 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4433501707198924 0.1168748422941492 0.3697036149526354 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5604055039163219 0.0153206268293999 0.3678729122789517 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4540645972553065 0.5663724709154997 0.4309627101049097 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3364656504748791 0.5645003221953521 0.3709154592737624 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4468512398725299 0.4477896423749400 0.3688458883011685 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5644357343970323 0.3425355147289851 0.3685764114546842 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4494417858399955 0.8895969643972388 0.4310317457216858 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3369141213968152 0.9019604327795889 0.3683513444166296 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4413738731408604 0.7762297538556370 0.3681299730809793 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5544429812931516 0.6724490165243505 0.3690957252245239 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7837424557533941 0.2290966094688880 0.4328581524606098 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6609320150458229 0.2252998247511551 0.3697294407249499 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7755810151339541 0.1135398133151732 0.3694614604773111 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.9000725584017008 0.0147635184066398 0.3690484034212200 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7784093725123243 0.5556770336651032 0.4315050908339190 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6597455192643968 0.5611082150769234 0.3685661515846242 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7778220015847881 0.4458122190546154 0.3695386319615692 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8933684065183803 0.3426054337095685 0.3677962176004410 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7814956154259138 0.8905664730003012 0.4337361403884203 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6666780708090836 0.9021339760955780 0.3685960839009584 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7777987021778431 0.7741996230559718 0.3683212215202143 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8931891805019241 0.6746109124715070 0.3671848863494413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.7776641468544920 0.7650836492969678 0.5696995294527768 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.6513996562671498 0.7654343494551554 0.6311021862500162 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.7736082470453459 0.6629832132938918 0.6313601273797590 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.8870253862555879 0.5582287032721894 0.6313050354254325 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.7763312867262350 0.1003993975229089 0.5684296720877826 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.6566822634642537 0.1052663140393194 0.6318647328996144 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.7672571213450016 0.9861804371225095 0.6309741658693515 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.8917407877556277 0.8807818051639270 0.6306682435428782 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.7767986541045157 0.4339971334480838 0.5666640635727012 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.6539978725709601 0.4315324160289869 0.6312623768310247 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.7766522823912738 0.3288286691054763 0.6309925294811205 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.8927061801282006 0.2207375293517450 0.6326077165074578 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.1097011827721784 0.7733253031619536 0.5692256119779296 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.9941286932259882 0.7694536906389643 0.6308973143433737 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.1052476140551109 0.6626949947449456 0.6309302598410076 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.2177896641426441 0.5510622295181485 0.6322570906831697 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.1036130806014799 0.1009117149681032 0.5676175362402025 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.9873182970071344 0.0983893413198663 0.6303807084811105 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.1035505722309953 0.9888206440691844 0.6306133142815457 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.2289122447767427 0.8916148890187896 0.6290804409719796 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.1005201998692747 0.4317402614126936 0.5666834964826767 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.9954681036467641 0.4431536295049557 0.6318767695233788 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.1072378945537296 0.3211913375188531 0.6307183578552569 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.2201273210038208 0.2241656729398924 0.6322312927401024 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.4419955233577728 0.7663692548822939 0.5662185234969281 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.3248962773496043 0.7653517495168846 0.6304822295491901 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.4392364737534568 0.6632776233147328 0.6301460965825492 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.5613887503695658 0.5553933106216544 0.6293598969280796 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.4465837273125667 0.1098970216053864 0.5671257846043103 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.3290869820415969 0.1024507654554036 0.6323228049894013 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.4428945193981066 0.9903083520570026 0.6312296448853796 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.5572270787669159 0.8885931446665511 0.6308747555688232 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.4350432246312483 0.4332867890554898 0.5672645399032907 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.3260698353330419 0.4327706415892807 0.6301646773655748 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.4347665098845572 0.3187134162641889 0.6300311503282872 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.5573348243538038 0.2245641871704291 0.6311861547557632 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0047432425073018 0.0083215206548529 0.4573771729200236 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2294386507350070 0.1195370562618075 0.4581178734597510 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0093864528769780 0.3453728303026007 0.4572807426400305 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2214789115410184 0.4486567156637620 0.4596167481476032 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0082473063698250 0.6796753966161708 0.4596169179392776 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2242256062848378 0.7891464328990624 0.4573416468054253 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3328846765978550 0.0116686261107478 0.4568838546363123 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5588148789018308 0.1123001316419309 0.4586589206917690 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3332294845291229 0.3412586365866117 0.4585003243700654 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5580181819152695 0.4530274263634235 0.4596863256195090 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3352870928284261 0.6737000180014503 0.4603024489395080 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5542634048199284 0.7861327617454953 0.4589270171153956 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6633018090886685 0.0034682419002964 0.4574693136290931 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8858189616592964 0.1130804015350883 0.4566762783125247 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6672166499268153 0.3354991905451927 0.4593126867792329 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8873389313841246 0.4511200770553240 0.4602037836194814 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6748841890168084 0.6757117977316693 0.4570527996958115 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8917904937365245 0.7793929590330887 0.4569005064862577 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.6662949181867919 0.5529465669283198 0.5426219895978228 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.8857023251735900 0.6653739322216431 0.5398954454695474 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.6646947090610597 0.8844349586648392 0.5419042794412002 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.8905930038831618 0.0002363053322379 0.5406698227138124 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.6707509402977415 0.2223814342621154 0.5411857089884390 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.8843817212600896 0.3242284258447229 0.5396134247464740 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.0020157082099568 0.5479499425328099 0.5427845333729769 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.2158838935817263 0.6537077547216725 0.5422651076534154 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.9906637503787261 0.8800948124217628 0.5421196588711621 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.2209509488921072 0.9995011769285632 0.5420378295509711 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.0007654065949053 0.2209968030446353 0.5405811061900274 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.2138098776798309 0.3248677706109218 0.5432368085771139 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.3265133575747521 0.5532347708967269 0.5405582198878027 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.5515122805743409 0.6603389829045266 0.5404119428909760 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.3222889760266250 0.8778281451356249 0.5399786526085584 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.5493682977290701 0.9895137396580268 0.5399969524180989 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.3350737708025228 0.2185133982785737 0.5412055689185198 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.5549839212977411 0.3293003145817501 0.5406047375348251 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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