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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 0.0003797623101218 0.0040890060787169 0.4115631491175310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1128807930473018 0.2251750062355335 0.4094207561232959 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2312710394559958 0.1164525472827944 0.4091573084899046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0060204070797023 0.3376600546402221 0.4102001410473269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1138525998229992 0.5548755011586525 0.4095599164572528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2262811238010183 0.4498710720727160 0.4104690471283930 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9999259935418695 0.6675337667478832 0.4111808724579777 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1174426780596176 0.8926516118175145 0.4079685692464965 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2283414258228523 0.7828316553131420 0.4092397792196729 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3393990147193301 0.0069764851347384 0.4078253506524482 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4402214924450751 0.2184608404232406 0.4067256123584414 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5576164180425733 0.1123057333639566 0.4079717915741377 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3399181891804239 0.3376077202735380 0.4096842781808364 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4464813911572663 0.5599149688128338 0.4069293125630072 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5572366636303276 0.4462094030510557 0.4092631436783018 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3385741477688958 0.6708109115199887 0.4089206891613015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4507405951447992 0.8912440745312986 0.4076599583341803 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5563124561704935 0.7832128374272779 0.4078674643612378 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6735678641621351 0.0001608421857320 0.4106730583502318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7732716598272623 0.2184303083899967 0.4086263652603102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8936935493138995 0.1071897231833327 0.4114880577462886 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6711802053214129 0.3376095418611110 0.4097807335204333 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7879774133487367 0.5609222334445649 0.4072442776776632 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8949411744086611 0.4426191354661394 0.4080995492702594 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6721886457774602 0.6669624173497117 0.4109602084897986 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7789654613938084 0.8838400416090072 0.4079317717976059 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8955681809966587 0.7792884144249660 0.4112462809924999 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.5583928327763529 0.0030973627950836 0.5917068242543803 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.6710099074518803 0.2278348413098477 0.5918758638631542 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.7784420364007465 0.1060538146776553 0.5919489758831485 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.5546618475794137 0.3325937342963109 0.5902016584191973 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.6601518959406358 0.5498774279172617 0.5910042962510036 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.7803545886815324 0.4454986965870713 0.5888145348601554 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.5490486822698627 0.6589151326142446 0.5902554898570682 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.6645332823659509 0.8833269084214951 0.5924056281897875 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.7710306535659667 0.7794661194619394 0.5907116502781706 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.8822053702452171 0.9962283015817477 0.5911407135658928 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.9994716791615474 0.2252508988246174 0.5919547841016995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.1048234822125410 0.1143820593665184 0.5896634976530359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.8881476250030560 0.3369909233326294 0.5920132200038754 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.9972309899246663 0.5495579274355507 0.5916158182035542 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.1028840178058336 0.4399114566406069 0.5910545961619031 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.8852761811187574 0.6588108494914221 0.5891896272505319 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.9936703628715736 0.8927503166433295 0.5928380996665109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.1088969239689151 0.7737432934143529 0.5896699028964446 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.2181149415989487 0.9938607338081962 0.5900581468228419 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.3289114049026137 0.2276387562637570 0.5904651684320997 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.4472966947168523 0.1096188296321746 0.5910431051326434 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.2161996789977080 0.3376372896587226 0.5886491131636943 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.3280564636853204 0.5609439855246601 0.5922476627661190 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.4474550702368864 0.4503466265360379 0.5896143938285325 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.2175832383415838 0.6717307043960065 0.5918515400847221 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.3350269172203493 0.8856563231481952 0.5923015638360042 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.4360897111076334 0.7723392176523841 0.5915089456279237 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0078236463218637 0.2256086799725909 0.3969448187229185 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1139132377825404 0.1050635060438331 0.3989398428509188 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2299063366846117 0.0050233045157475 0.3970718019579988 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9995821494285599 0.5546475230235455 0.3989107314100890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1133196068592048 0.4454938327780167 0.3961415401467324 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2258953747201549 0.3343647114798161 0.3975612794076717 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9938013419915480 0.8852207316454022 0.3993267556665834 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1162677139892214 0.7722669767112487 0.3960621100402915 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2294230798930613 0.6742804377142614 0.3965722515429194 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3352094248461508 0.2169101310119363 0.3969656306625526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4511952021609741 0.1128650142592415 0.3990904086493487 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5622219259273478 0.0065542085341570 0.3961324781701839 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3426180231220582 0.5588217439713959 0.3960063957601644 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4425858700081650 0.4415141749299800 0.3957348728663028 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5635375452291275 0.3408319276998119 0.3976321113689181 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3411193989559069 0.8918113470782628 0.3984630085309495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4534774507022228 0.7796399264428434 0.3969143652304605 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5540742924399308 0.6683460990299480 0.3988182893177358 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6708155232259390 0.2227839614618262 0.3991321082553497 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7785595051041929 0.1137623420161716 0.3978468990843374 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8959124754515955 0.0051903961262711 0.3977118822995542 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6730376001117427 0.5563057995408857 0.3976081096680880 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7798373956216030 0.4417438013906457 0.3986973831722390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8900617047010333 0.3289882618263607 0.3953650041268390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6633858497322809 0.8910538431076748 0.3966661239370598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7868418572225111 0.7814084820360516 0.3983638927377682 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8947865519410743 0.6633978402719449 0.3962450699198671 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.5520588278561658 0.2238355069381433 0.6006310208927063 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.6665865675988677 0.1041215584817701 0.6044858787339819 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.7750262855678941 0.9936824585840744 0.6036938196470127 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.5528305185073559 0.5514406413516499 0.6016583799068134 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.6667273794233357 0.4475356005968437 0.6039442274816590 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.7680035126768053 0.3267191157920858 0.6045276975321335 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.5481280749271891 0.8887017898837067 0.6028153057829468 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.6703193987137906 0.7781427223181389 0.6024976887610003 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.7744834229426060 0.6591470599097548 0.6033104618145774 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.8834555860620403 0.2203457171860659 0.6035121919364963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.9947471523191783 0.1099871565679513 0.6040263852327109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.1053820870692822 0.9976876674259877 0.6038750891445256 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.8774177407113698 0.5501036184755881 0.6042827954661940 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.9925688705126460 0.4377892602151437 0.6010935152184073 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.1033322577072247 0.3292905107177192 0.6030793790756432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.8890031227525828 0.8908644071268231 0.6007843864706279 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.0001879027991766 0.7819151084365261 0.6008767549188806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.1072246473272360 0.6702563807420991 0.6015005823684995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.2209632549178688 0.2232087174152196 0.6026550559790156 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.3366378482912266 0.1138799650277685 0.6038345423147017 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.4413747541236386 0.0029337800661948 0.6025323783482688 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.2217239246472096 0.5588068185086373 0.6037948586601817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.3231826163495068 0.4363600134840668 0.6038235131414394 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.4435770768683861 0.3370265829313722 0.6030738097479307 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.2171538597819637 0.8944150348940199 0.6031677925232524 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.3371014449258179 0.7805697496441094 0.6026275776136018 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.4456698416715268 0.6665691966135397 0.6046235895002645 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1184662600103121 0.2282082477250896 0.4361808693705920 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9921975898668060 0.2190913510102203 0.3754932021073215 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1098345305564798 0.1128340656645036 0.3740512730762500 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2255282137455378 0.9987698762083213 0.3741352326949490 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1124169216951892 0.5537743008207525 0.4368604285528390 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9945359114548573 0.5524923716740562 0.3739607003191274 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1127923388017314 0.4474186563183357 0.3765479858227055 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2355136422588675 0.3441821910187654 0.3755226114507352 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1137764994516113 0.8905102171549295 0.4392707585581681 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9983437961610493 0.8853352987763770 0.3759787048043628 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1170605005462384 0.7699060835208785 0.3750758429081994 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2287357604442564 0.6746627046512084 0.3760774620721237 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4498990468257517 0.2232863649490112 0.4394015884675506 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3299921677724747 0.2214093478066012 0.3759759324033281 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4406092386935652 0.1053907447093673 0.3735823158824743 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5678488888346588 0.0076406066973240 0.3735221258784152 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4520995079125444 0.5607980592321119 0.4366534744361044 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3312257111939549 0.5632465600930604 0.3750418325425515 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4458414879631395 0.4376803493298934 0.3737412810718562 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5585027717542149 0.3341402207412960 0.3749552592141853 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4545299445573354 0.8942117501341521 0.4383287767583839 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3366541945277277 0.8914861687718777 0.3750182287147162 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4412926175766416 0.7749532091168144 0.3765746700043339 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5628957339176973 0.6751431088918965 0.3760634265731347 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7865772465459316 0.2298589894725507 0.4365169219073969 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6707194709229584 0.2245984298079087 0.3769310627773645 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7805603136436297 0.1030966765950327 0.3731995547728177 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8960097784921699 0.9982277630772535 0.3747837889155862 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7747252572104295 0.5504656267547873 0.4391151232242057 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6657305840658509 0.5520336648056103 0.3731976506199928 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7856838123553680 0.4475646285933776 0.3762031563056357 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.9034166948048961 0.3420946330710096 0.3743616255813949 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7795644032806235 0.8898727549231915 0.4378110169617505 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6608283411707266 0.8889050638337215 0.3748003551372607 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7844103037528087 0.7731392208944319 0.3763760636487858 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8984991967440586 0.6686618251945788 0.3760332812035996 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.6612020541974846 0.2247868212818164 0.5636227559773099 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.5420196027416958 0.2150415727208755 0.6258042398654802 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.6590330717297368 0.1009891646876057 0.6248763494007787 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.7826955239074772 0.0009625398438139 0.6250827996738686 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.6673748210985267 0.5591911913162033 0.5638017763468485 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.5414749692097323 0.5498527094782114 0.6254870943904022 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.6641507324631586 0.4432652351835653 0.6230377264115918 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.7756551660600813 0.3309642317841452 0.6263712724027154 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.6617777978965937 0.8819746709850395 0.5636016900039567 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.5553983998555087 0.8886185683162751 0.6258272174582250 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.6577592492936015 0.7729212734173038 0.6231586737067544 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.7811715962978569 0.6702137775973165 0.6248563851401800 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.9989044266269057 0.2198702736366240 0.5604563729068035 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.8897875480932885 0.2243810158801857 0.6239507539605965 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.0041195285889605 0.1114867909793137 0.6265881332072254 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.1154463139852151 0.9974526252519648 0.6251352837673003 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.9964279070628365 0.5583854425130101 0.5631041614500440 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.8765988467521494 0.5501954291258020 0.6234077749611966 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.0056913756182937 0.4451184800201318 0.6258790422636694 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.1123308375365522 0.3353386890563019 0.6261444156217709 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.9937334515713601 0.8836500702349599 0.5619833258092306 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.8831131899259185 0.8815277507907021 0.6230437012129868 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.9931844001801804 0.7713866171175298 0.6230760156343192 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.1188249976555789 0.6743154205345554 0.6267276638862085 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.3299693654008636 0.2262256318073871 0.5622068615138146 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.2108058993732809 0.2180535724902068 0.6258165925014592 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.3252833074392500 0.1036965621113000 0.6256477953513301 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.4420660809917307 0.9993893798593301 0.6234174344249155 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.3375831067377564 0.5611166383535102 0.5605026125235016 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.2127289429854341 0.5515816545188023 0.6267126874793788 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.3276224857005065 0.4328872688271679 0.6237058662143129 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.4449655407504422 0.3395928237869585 0.6254246420699466 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.3308784003174831 0.8854746686426758 0.5633524565529470 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.2192657810443059 0.8860017575596281 0.6234188711431793 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.3324559569023137 0.7753474311355110 0.6236894483913902 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.4452897076447921 0.6736114172801470 0.6255119886652589 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0039256988601963 0.9976429540276205 0.4649130037792750 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2251245082715470 0.1152739555517996 0.4644024702843930 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9987235406036671 0.3370267260679720 0.4638099941764576 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2315034856890904 0.4479598137711699 0.4650968265018431 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0019593514051295 0.6635346844881188 0.4659231750988249 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2202712183914102 0.7773455069321528 0.4634715999747804 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3385062195920565 0.0008764637493996 0.4651664507524281 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5527555268025309 0.1080596394024767 0.4655185082685203 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3354798778086576 0.3368837700050799 0.4640318171096631 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5615130776844558 0.4505042835690032 0.4624867289432581 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3406645683632011 0.6700115838696117 0.4662500330461137 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5578204409328289 0.7839803211584576 0.4639154208138819 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6667369974928397 0.9995101198821397 0.4658700695844800 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8907784981285097 0.1081991928189577 0.4656864385488064 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6696216423465342 0.3380453169899684 0.4625718761163152 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8903922969229868 0.4523568965240552 0.4658927991870997 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6614796451802041 0.6635310130951034 0.4662059179764279 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8908783623342893 0.7790859906230749 0.4646225429190634 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.5548610505421679 0.0026716804525025 0.5359373372371214 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.7794656650865238 0.1106639798741960 0.5363307205555271 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.5445107769882669 0.3265551206003625 0.5364688536265350 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.7705106818933207 0.4457408048055965 0.5350551972211269 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.5458412886164045 0.6604994638895989 0.5373650082033812 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.7726351711641585 0.7763400485669979 0.5343313533950069 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.8803459319256295 0.9923249423648801 0.5346349632886773 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.1022728626200192 0.1035311497921789 0.5355979995955882 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.8945665958097986 0.3368825822035434 0.5337610505035104 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.1099798450550032 0.4421998453467270 0.5372688406218687 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.8774535108548946 0.6596459322832493 0.5345039887743561 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.1135008162676237 0.7747569177879066 0.5363914621196271 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.2217159554033132 0.0007096519007556 0.5369244164272913 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.4425165748959517 0.1096941804549481 0.5339528709004137 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.2164528440660223 0.3314780752547716 0.5346718060964307 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.4450928319553104 0.4436269396739291 0.5366802166313412 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.2204176355047080 0.6697138779903867 0.5336725036564943 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.4387877417483318 0.7788768833705538 0.5357176324023429 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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