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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 0.9979831079021384 0.9953056022977906 0.4026755666623503 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1085277303972779 0.2171299239423395 0.4039215394230239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2176542173409766 0.1082899892614058 0.4053369391472642 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0019641501930916 0.3302077738173924 0.4046003715332287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1171821527482343 0.5627506940635129 0.4020641265681414 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2295102721871525 0.4465745591432056 0.4053149306932950 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0047184476267109 0.6701499296326595 0.4035637717722463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1075086601119254 0.8849287383424805 0.4037102864594001 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2199485745898185 0.7751862590842610 0.4033416463014324 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3406055907960911 0.9997271048726362 0.4025914156182542 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4553923814776390 0.2291882816311129 0.4030852006318431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5540318067532287 0.1051657489103218 0.4034632572796798 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3385072083007692 0.3310709202915066 0.4043751214554318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4429574052163577 0.5545667950661589 0.4002136282860795 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5514567485789458 0.4380782184043034 0.4047877405107219 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3331760933426897 0.6640592367785231 0.4052238522637219 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4464013176841778 0.8950233707608380 0.4004248082200352 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5534907188878431 0.7723400319126521 0.4031200406548177 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6670369438709279 0.9982426939215532 0.4039487338097082 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7742177124695505 0.2174437624748073 0.4004110572432288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8947645896303003 0.1086572863603577 0.4044309195618160 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6668216451522297 0.3293770505534486 0.4035277531253023 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7744017203304531 0.5553292599064389 0.4020919349697097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8824571880550633 0.4385348264646826 0.4038633773504122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6736375908195152 0.6729665640842808 0.4043840578170140 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7799821655716035 0.8836810963009671 0.4011907912499658 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8876473359515562 0.7823352491436657 0.4053249020593606 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.2177954875760452 0.7727547939801662 0.5944377480021974 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.3307017635968249 0.0045950845102320 0.5984116649022893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.4346349284381457 0.8830307478393230 0.5982178426002737 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.2249404288776298 0.1094536745986295 0.5953090157016151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.3325783424028005 0.3269244541677146 0.5993546948505963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.4445473321093381 0.2200691736085584 0.5945069103109792 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.2216939494758553 0.4485209874337501 0.5955447717730695 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.3257874221957672 0.6656138293484655 0.5993240674082549 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.4466863984666382 0.5535743741040882 0.5965951825077898 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.5491466743790826 0.7759727862025474 0.5945085518521753 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.6705266534430614 0.0027581986688610 0.5988608004668534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.7754468501665128 0.8888790173598388 0.5975610236398241 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.5517890937140499 0.1156422232907461 0.5954637256515144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.6684688029815576 0.3386388045295887 0.5991815121511638 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.7713140125381625 0.2234967197843866 0.5942901730768200 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.5568314907396087 0.4486208155104682 0.5979847867433922 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.6561320637795881 0.6588694201157531 0.5994770838000943 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.7702308706611397 0.5540964401593086 0.5947317429291634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.8875716984810124 0.7836794636981504 0.5973753699093239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.0034756393338279 0.0008404870931321 0.5994375452578212 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.1039649953679172 0.8842892701061480 0.5969005342037538 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.8845964578694477 0.1122751852117303 0.5961088690439371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.9891486968644965 0.3276821733525160 0.5981302988719025 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.1143150863539918 0.2220039627995774 0.5975265081614350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.8858633658936476 0.4428134269060934 0.5970687732156493 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.9888884418615054 0.6599023694548253 0.5985055135634060 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.1140546459643926 0.5619917107323131 0.5945983519770429 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0028402414092054 0.2173796919535447 0.3895308310029504 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1099708367430314 0.1139907830160365 0.3905063674450401 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2228312717926358 0.9986665771854039 0.3926610899612383 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0044207898790359 0.5581548248023193 0.3895108122622553 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1192007766402786 0.4499261065549231 0.3930215583006810 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2261795570700645 0.3340386948662624 0.3903437497277924 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9950660848342870 0.8868887659351737 0.3914379590640497 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1093119887864843 0.7779485283093610 0.3898839973724432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2190386828945939 0.6630431323130045 0.3921015742390679 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3421574724292807 0.2262871980609483 0.3902545003843322 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4476840274833546 0.1067908657260217 0.3918066896066342 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5514912199636824 0.9964570025304710 0.3907176607061308 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3353295341662222 0.5533431810345568 0.3920024235773285 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4504876140876910 0.4485047160059929 0.3933857669151639 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5624599570273490 0.3310694122440780 0.3898249020037919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3357433910092702 0.8924784979982122 0.3896208053371816 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4464803684216345 0.7807734997315823 0.3898695207908074 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5611615113791806 0.6607953030404841 0.3918690149747939 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6685032572728561 0.2162678119692663 0.3904449797077478 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7818480894052752 0.1127588011954339 0.3933238354870312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8904164548105080 0.9942048955091024 0.3933924572138539 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6745737075665458 0.5599274957575463 0.3896289459379683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7782743661158107 0.4413459021084891 0.3918741759817126 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8987828914788357 0.3360015989430278 0.3899061364328189 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6739191632477033 0.8891300980475694 0.3925256776607802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7768670897920917 0.7737161641508192 0.3915589392824199 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8915196197644212 0.6612468980239479 0.3904684129463529 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.2109109639019687 0.9944120025595671 0.6082450851666361 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.3333227385171335 0.8874974167503816 0.6089319951102262 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.4379826332875916 0.7763938347181893 0.6100467221691867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.2112551505181726 0.3270944256779586 0.6079702480166261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.3271472214610782 0.2256404216593153 0.6076980068674128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.4391822430603451 0.1075869989534674 0.6091826518587223 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.2191695318062889 0.6625621277472955 0.6089612069076450 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.3321283000050381 0.5496624564461713 0.6067447671807700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.4397073061966021 0.4385028420377621 0.6071708442252557 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.5519877441352385 0.9941649191561359 0.6067370366986097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.6697813608655336 0.8885393034109171 0.6084874469700893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.7744570613277975 0.7772309394878932 0.6102039175178324 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.5589481243253556 0.3357434215868950 0.6073024065959581 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.6612115733624203 0.2205648845298691 0.6066341273965548 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.7777121615718472 0.1104078345245278 0.6097504103572700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.5532483895189370 0.6719068175710912 0.6081470858801609 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.6558720953031246 0.5476300264402117 0.6100691013846490 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.7838671208443881 0.4503236590196283 0.6088490856703725 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.8899815599073406 0.9956072236346021 0.6093838033122132 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.9986148669646229 0.8830409066517187 0.6085743143331958 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.1085378747212358 0.7817714641600308 0.6083636722445669 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.8904343636108532 0.3339798802813072 0.6103872298596802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.9996293628294715 0.2252930695088953 0.6073001485122234 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.1084516378020882 0.1157942037206607 0.6085208239249966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.8842621717975999 0.6624721373838932 0.6099606498884397 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.9955902089809094 0.5547156872567713 0.6104021811163337 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.1148469789434802 0.4508335096678456 0.6091922194940553 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1125564999582212 0.2172040436950278 0.4324943627556292 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.0010295841765958 0.2276978242279376 0.3687833576060825 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1147984013200019 0.1098039611093494 0.3687856192526803 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2311695031870429 0.0072882045939593 0.3699782557919863 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1082677922795361 0.5494615979046086 0.4331881302911227 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9959119660968180 0.5494401022377793 0.3690563304157263 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1177571695210255 0.4457524354859869 0.3702221114534543 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2287347036511996 0.3397427281258587 0.3709410956158558 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1200830052267592 0.8934068122490780 0.4306055948040621 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9983345495299729 0.8925663108265864 0.3699153582636630 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1120186530518520 0.7819382022604963 0.3701420072893092 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2378163156509570 0.6773516646467649 0.3695589226362511 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4448316174576983 0.2297222786883636 0.4331369808563724 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3256888865169873 0.2162670682013537 0.3688580224634116 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4454925547196869 0.1151788687383686 0.3690559829870608 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5663878148434255 0.0061024307559483 0.3705990827569590 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4549352533891209 0.5601226584410336 0.4330173618186776 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3361103197827284 0.5607608883037896 0.3698550311132483 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4504395907946874 0.4432841902696853 0.3684783294709127 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5638124821103778 0.3384297679159823 0.3705481024105393 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4450375530140372 0.8851246810068572 0.4335709747535175 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3380204409140353 0.8928571837663039 0.3681356105510212 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4513783730235478 0.7793775929794746 0.3698687608735692 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5613765640610888 0.6729934589399658 0.3684854420581329 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7768425327662157 0.2166240027098627 0.4314039131311042 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6654843198187615 0.2224144215276129 0.3708442817074284 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7783379249828322 0.1047027068489843 0.3684403680870091 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8954369644971112 0.0062239249905237 0.3687771238735176 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7758700533984390 0.5491808887980003 0.4302337221788431 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6654881223462424 0.5514840755788286 0.3700425536114669 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7781045375355563 0.4459584840298522 0.3692159534200660 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.9013082333246235 0.3430093100295438 0.3687157822618126 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7775871455655172 0.8916093943565415 0.4307526931773725 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6668925595158349 0.8869321562462993 0.3676539569459525 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7745317640141377 0.7734377216455781 0.3675156038391196 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8902088254527990 0.6725557130455601 0.3703002155939755 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.3362787559218890 0.0002261334411097 0.5671655512673622 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.2111675415481939 0.9952147771121470 0.6297966089183218 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.3330990699122176 0.8899168622614427 0.6287758424181301 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.4475695693810398 0.7841390222118718 0.6323035149847387 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.3311435004906050 0.3374003641628313 0.5663534243118979 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.2191557420927157 0.3282489459452533 0.6305586361968484 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.3254700868786246 0.2185438666302571 0.6301346299230020 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.4491315500747327 0.1188230644184250 0.6321993432473166 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.3353941270813176 0.6720227412462708 0.5690676897400678 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.2072265653605311 0.6603050431370048 0.6321731900102665 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.3287012471552478 0.5452104706107034 0.6319945660222394 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.4540778869875408 0.4531694677275896 0.6310328856487663 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.6651419454789030 0.0016355842664335 0.5684883244390355 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.5427639204846400 0.9951262502193605 0.6289538776302233 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.6660134586965368 0.8791693949092771 0.6292610173344396 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.7815098518424051 0.7802269549673595 0.6319888017596931 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.6579544173976448 0.3283303711508757 0.5697147238434043 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.5497333131113339 0.3392931078172595 0.6315496702601086 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.6624005690077722 0.2192732954420354 0.6310923231455007 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.7768337841475047 0.1107879154302337 0.6288069687395995 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.6662967674306023 0.6679231445673672 0.5682196391921377 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.5461244013370622 0.6615383443221604 0.6315331089066705 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.6603138133774802 0.5490855998677389 0.6292534593925662 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.7780678082846043 0.4471391813823130 0.6291585397039234 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.9936931510013028 0.9936905491241419 0.5671635224007894 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.8872189761950835 0.0006572248435500 0.6322178271953990 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.9933967329760494 0.8817376078835313 0.6317413443828217 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.1080818276274525 0.7831600697184852 0.6326557692672692 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.0019046706861452 0.3396334457035102 0.5697580574990497 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.8861037136558119 0.3313611836235282 0.6302957495885455 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.9996769080069626 0.2149790882284228 0.6293613274543468 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.1106514491968431 0.1209460658201271 0.6292948864551400 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.9922978083481799 0.6598862085614986 0.5675026922112517 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.8859587507840737 0.6717769692903782 0.6323299573022240 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.9938813439656086 0.5494022193532656 0.6314243921962706 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.1101774702724940 0.4522698815191286 0.6296235160679201 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9946415744799733 0.9947973239766269 0.4577888286653236 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2224557815640272 0.1169646651485340 0.4576277769775457 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0012923678642808 0.3369545552544722 0.4605083661338513 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2220237305143777 0.4396808166419792 0.4586846857567019 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9985447954129775 0.6682407734756426 0.4590383704185681 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2289183077205978 0.7847187516453159 0.4589916274365001 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3317865706334023 0.9959703783623293 0.4593327924206034 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5584674778622684 0.1133336284659596 0.4603771304148552 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3385613369382452 0.3342192782390758 0.4593812674019097 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5590202227856520 0.4505876989733797 0.4575065533868784 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3314916969723167 0.6691481496619043 0.4574447792390807 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5581408716221534 0.7848464163770208 0.4586467893746167 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6682877081873065 0.0058638402215425 0.4592181308966168 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8984501832118450 0.1158385304796522 0.4583046289919237 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6692380683016819 0.3352696263536706 0.4594092102395219 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8921267530739581 0.4391599694110985 0.4599198196211367 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6731185514996652 0.6710248069421433 0.4572124565105740 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8856127416603556 0.7730336089133817 0.4598476754851971 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.2275220187174607 0.7839875117033137 0.5420891400193686 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.4354014699676788 0.8818747034436555 0.5399755848663862 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.2176802350665553 0.1059183768519817 0.5403069621569039 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.4452662793530167 0.2207813581504980 0.5427659051520614 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.2129926183842095 0.4421576348871317 0.5408680128175890 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.4368476638704097 0.5500131836729482 0.5429400147465940 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.5613861203869651 0.7835276384481686 0.5432934416168864 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.7794381936888487 0.8871582153799128 0.5397565821186311 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.5587293422492021 0.1151817507604320 0.5428409664059567 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.7791940579619919 0.2275277682143141 0.5429283648112458 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.5549552380996174 0.4496664495324847 0.5410354492193380 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.7755684175330639 0.5596304339789848 0.5425806915588987 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.8871099741778815 0.7786230537479774 0.5406074891564931 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.1031989898396471 0.8848396870776214 0.5394410788332816 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.8813999552954209 0.1117723081777324 0.5407549556622883 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.1130350073741486 0.2186481600859111 0.5397004084873970 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.8872718480137981 0.4420946337754893 0.5400339121151962 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.1110668178340741 0.5540330546797398 0.5400869328191584 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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