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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 0.9975164587371043 0.0025990359087845 0.4029405710803042 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1104381688811735 0.2224637488005874 0.3997041018136502 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2192007613672818 0.1037817168724782 0.4037932798235706 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9902309654626595 0.3302075779351040 0.4016476422148683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1041988520426012 0.5528319319470543 0.4027949771021703 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2117848602056984 0.4335840457057115 0.4036830331322614 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9911862707963293 0.6561546182386629 0.4012970666161281 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1040223169765707 0.8786594875130026 0.3997110783733700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2171477909301361 0.7664628796620723 0.4015945784311793 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3358578685744077 0.0012520014833474 0.4045097557205449 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4397673570281069 0.2161379931646193 0.4017764217713171 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5486551940177197 0.1135680992440063 0.4046651849784302 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3320658548987644 0.3315870960163931 0.4047029656542475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4440220371228915 0.5566387276406010 0.4021481316512831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5461007086446709 0.4385292404362068 0.4015116762946402 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3207887903312676 0.6575595401950070 0.4037837017443057 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4384024913319638 0.8834970072954647 0.4016664456443911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5453078890875391 0.7670820068698831 0.4045785976292503 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6563737586254639 0.9919071461893858 0.4022278336759184 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7769942603708987 0.2146349646918696 0.4029373710324912 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8848000050427869 0.1099669070964375 0.4025026621992954 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6656460769782484 0.3256314241618719 0.4022058914724306 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7696674022690132 0.5447930612239713 0.4008654230245102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8838939756512960 0.4444513441226056 0.4012821689314309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6584041143192292 0.6639969628099319 0.4039046842418693 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7766544883506686 0.8881207215837685 0.3998756222955669 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8859280640406751 0.7669609952001138 0.4032063519104236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.4500847594799844 0.1097529963149802 0.5965160853186278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.5571230001684435 0.3312229124946696 0.5995272121336213 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.6642404192565413 0.2209935579243108 0.5964649382528734 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.4437316815329456 0.4502625557351727 0.5957653079855274 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.5582234885703244 0.6676165606386644 0.5992923433364564 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.6739882746756992 0.5577545476086517 0.5979046946408885 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.4497025442756438 0.7805691331529803 0.5962144360070087 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.5676430231904446 0.0084691360706197 0.5996241753180330 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.6678596346300941 0.8871254420085992 0.5984516380479634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.7820757049630215 0.1200290571833853 0.5956001995196087 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.8968679525733995 0.3419377400006925 0.5990197882122511 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.0043648184967227 0.2323971344725047 0.5980269937594166 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.7906561105182304 0.4546009633663286 0.5953640449995240 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.8895021503937280 0.6705241828094275 0.5996865870562968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.9987918531689961 0.5541399002833454 0.5964290489375788 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.7808115157240269 0.7795697786326820 0.5964949347641163 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.8887723121944987 0.0001844521968870 0.5967562069409807 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.0078061290094126 0.8980010786942724 0.5983573094869352 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.1201955385716085 0.1191793520856014 0.5972506351806360 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.2263707764980279 0.3420931885076320 0.5996553954870807 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.3336027173263600 0.2226044285161027 0.5952431085162123 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.1196014452754156 0.4477130023444200 0.5962095225322407 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.2305037275858563 0.6687012226815525 0.6004735203247960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.3377166820783937 0.5588640685591085 0.5957477443468524 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.1170021877698693 0.7762894844938122 0.5957276534778102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.2303955321222518 0.0063991961248005 0.5973158511899309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.3296136198858542 0.8867078324972621 0.5990314142741044 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9978662800024652 0.2130259857507019 0.3901207989327379 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1119285588518139 0.1118315876898364 0.3910339131931531 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2274296384077906 0.0030623399350129 0.3912890845221106 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9970582931682108 0.5482120604448357 0.3892812586239146 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1034328274776219 0.4447022760684585 0.3924777484475295 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2123046760131664 0.3229452949886145 0.3915355525933052 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0020564984823436 0.8871934847202890 0.3898255579206760 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1090280076209622 0.7773111363056877 0.3921970002799984 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2198161154001126 0.6587597612825624 0.3893643644486563 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3246920840559703 0.2136320104896408 0.3913819267414894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4423075806140474 0.1093326989063802 0.3891573058658702 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5496187775040583 0.9949783566729250 0.3893094971805601 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3317871709784018 0.5529855527499934 0.3923905499354065 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4358725947724854 0.4413551087222360 0.3886077240098951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5522276590348744 0.3279097463518154 0.3921305161800639 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3304937271669333 0.8799947326783196 0.3913364473586588 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4392336425643644 0.7713177942444386 0.3896745222498635 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5451464159612261 0.6602286746794698 0.3913613314052891 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6564425720974191 0.2144512999542350 0.3909115656593836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7738505608847175 0.1069166579080754 0.3917345617752178 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8812143668639668 0.9975552191272664 0.3902603016177215 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6628132506589837 0.5471570852806988 0.3922753025030207 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7721277780606238 0.4402517712277322 0.3915096930752046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8905401575391458 0.3299974191667114 0.3900099738576099 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6578347275072030 0.8774450074844636 0.3901849164482714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7732974354786309 0.7738591893472538 0.3913954356809817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8802525801472492 0.6642661080116492 0.3913030426497592 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.4519276470959473 0.3362065612091572 0.6107153591823735 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.5593896803051862 0.2237639874892951 0.6111686694454977 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.6789881106621685 0.1188143399286318 0.6106458822245570 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.4434170505188935 0.6736649668731166 0.6092769533009753 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.5613863127846905 0.5554237015827561 0.6103100817150794 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.6687944710246572 0.4504242899160210 0.6112466578120437 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.4503513037427561 0.0101717318706082 0.6086033680668997 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.5613417428297682 0.8928430817311759 0.6080736650965217 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.6663229606741534 0.7815785101062628 0.6088358052569458 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.7766998916669944 0.3351959809079690 0.6104829334912740 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.8904517145852666 0.2240177921592836 0.6103662902708726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.0015908861324356 0.1138213609906198 0.6111294541119282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.7797366499835048 0.6648257056639657 0.6076393072110665 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.8948529523179583 0.5619297025268215 0.6112617402625355 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.9978403679259954 0.4443666351849972 0.6081829360274974 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.7798339455473466 0.0062071598712648 0.6083411513475940 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.8941424731411075 0.8996729573952612 0.6099384435009015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.0012793751038602 0.7873847111447032 0.6085565324996506 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.1132554725789301 0.3444397832395844 0.6098246710872794 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.2255951339746967 0.2317686902789821 0.6103400231584843 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.3419011886455843 0.1143986842069856 0.6079298941393985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.1160347432948815 0.6771472942841068 0.6112291796065067 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.2300025025394876 0.5624209178448446 0.6096941213690240 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.3379824032777715 0.4432270136510109 0.6087179055664343 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.1141328619066001 0.0043292572037256 0.6081249000551117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.2207538306709364 0.8921946430489349 0.6085476470598704 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.3345278123428376 0.7871596253778375 0.6084889393937289 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1093668023955648 0.2166809012476664 0.4308154249482291 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9934756668682718 0.2222888882298988 0.3665263972566435 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1011768213836952 0.0998444527695371 0.3672686016144388 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2247052631680774 0.9933128819848536 0.3682019473121007 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1012295029709455 0.5444375550215169 0.4302360413003345 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9960879808690202 0.5547722119821452 0.3698837842435234 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1037900066573525 0.4313784516870752 0.3699232354450627 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2267809031869542 0.3376446267510341 0.3682654019975250 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1046187221339693 0.8911391674425826 0.4293783252621324 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9957993486219651 0.8867757899684674 0.3700040561773693 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1071973756619686 0.7644119795070056 0.3688570436303401 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2140793620922148 0.6632226965630748 0.3689139346911797 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4352376984825932 0.2153179537021018 0.4303740710214885 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3262130858639156 0.2205244302469247 0.3675207472811343 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4358325637765156 0.1036817887034757 0.3683345962241675 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5546760299185272 0.9958065591649565 0.3686724388873697 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4322863586370617 0.5445186000798056 0.4316667470208488 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3271695010650217 0.5468641309117459 0.3700675847115605 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4378171507873154 0.4348013347487641 0.3670977974262795 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5539617514426616 0.3276491580713591 0.3668006950307157 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4408966386876438 0.8864197974313883 0.4331036242164014 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3205725411872389 0.8822449530035579 0.3688402447107012 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4332354597797916 0.7673616361316598 0.3671184517240910 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5491986092735397 0.6633455924973711 0.3682284436881749 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7753444457310337 0.2215077874521294 0.4294180371687712 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6603411294458459 0.2203498509777274 0.3695473604892737 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7801664045617878 0.1056923249527394 0.3675737192341241 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8890080747235382 0.9940766899861393 0.3693404863182903 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7749821680806724 0.5471674269695128 0.4307881521114705 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6561768210344470 0.5498911917752873 0.3688606322901890 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7742634839301975 0.4313445819461664 0.3685341407755205 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8918338624143864 0.3349682505776875 0.3695404719190226 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7745936532459382 0.8900153769274174 0.4293388040308869 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6629957612910139 0.8817251147534975 0.3663855738964324 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7705779032611059 0.7744068892046488 0.3698147545152083 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8915729745812192 0.6608320713630367 0.3684015194531146 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.5586949902388817 0.3320690558173529 0.5681418456203461 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.4459207587686693 0.3316208315072192 0.6315517262117948 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.5598714195250686 0.2229116730648919 0.6319731773791942 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.6753808035149432 0.1149251072294641 0.6303283807992449 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.5644949779259497 0.6748552223456387 0.5694378119498740 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.4483231759870469 0.6761426096186505 0.6327617894508074 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.5603095646288552 0.5623020942477532 0.6313334382093942 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.6697319331861898 0.4529516610562029 0.6316279032187316 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.5667325634296624 0.0098496434863856 0.5699687652754288 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.4452531075442204 0.0041393324457741 0.6301833134738871 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.5595856065841079 0.8886301296371142 0.6327194420638020 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.6792165633019461 0.7892726780352050 0.6315379272075525 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.8962380683081851 0.3371544659675294 0.5667761924249463 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.7770483572507676 0.3359095420622814 0.6321581486056377 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.8903860552280197 0.2182466495591442 0.6304819456436085 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.9997783837637313 0.1142123000172679 0.6298504214557543 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.9010255291542349 0.6778028244468951 0.5687251431507767 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.7745036489735412 0.6744193229343964 0.6315406123528018 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.8944370413590891 0.5544398483179430 0.6323904137839486 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.9997702752305854 0.4471629787133002 0.6318208235359424 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.8875021276002785 0.0053055515421766 0.5699326057243481 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.7797181344379339 0.0053361805126972 0.6305982375024533 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.8906642642443620 0.8907859867427074 0.6329212380635292 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.0072696001913385 0.7852962716710071 0.6334027910486515 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.2200436289492677 0.3317700531219385 0.5693975345460047 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.1090801516268337 0.3351234989338280 0.6306904932344335 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.2182099958332999 0.2187704137252235 0.6303130089033231 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.3446683042350157 0.1177332450180242 0.6335231492539206 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.2226365947230002 0.6673432695095524 0.5694040994568619 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.1058760991066186 0.6705176350730579 0.6330707718971187 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.2288149011754042 0.5623434724481634 0.6302414856012064 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.3403526687144158 0.4593139582482471 0.6321833936904026 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.2204027873726976 0.0004315158716462 0.5676894389835331 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.1152170757115504 0.0068299239459297 0.6329272395166496 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.2248080393950544 0.8879687791476027 0.6306777500374549 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.3375723443998199 0.7821755288750999 0.6319503478430571 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9974632950990566 0.9961479313105553 0.4576256404613573 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2179191029070636 0.1082889250157660 0.4583823523810150 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9899881720509156 0.3283216127093628 0.4567322277834052 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2102702837781871 0.4363065978235435 0.4585082725166836 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9881128380761907 0.6575925241420825 0.4566529719100929 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2159693878807786 0.7664764914132565 0.4586168812739281 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3312993346040555 0.9916047463081585 0.4572082506984387 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5595847578191410 0.1134723021697586 0.4592578607742461 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3294989504110411 0.3355559752042231 0.4560991398114894 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5527659239601648 0.4411519412511211 0.4593417473797848 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3281521212989719 0.6553390629213623 0.4570257283498423 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5478067603657621 0.7703700412235601 0.4562059403748701 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6633694931079934 0.9896590632604871 0.4579292388936556 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8813181042801728 0.1049469632271966 0.4559687538568158 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6698670752055628 0.3319463867317217 0.4593582488493733 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8815808667463255 0.4400806566411766 0.4560237318142479 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6690548378791599 0.6656308418616611 0.4594165233256209 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8804436115566863 0.7758417552237387 0.4580052642834139 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.4435937180567996 0.1157663217527934 0.5407213794348195 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.6707355663087137 0.2287029348304829 0.5427894476355838 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.4439099468118821 0.4432759953012040 0.5418862003096566 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.6681475856321971 0.5566177539378877 0.5433796376582402 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.4510538227390115 0.7824491866684067 0.5404642587935976 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.6726889651792183 0.8954319554324828 0.5429049137579459 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.7762903772581091 0.1096110487493881 0.5425967940240194 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.0086195202330211 0.2303874091294860 0.5420081958843804 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.7823439548881127 0.4519493929390068 0.5412044300405497 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.0058843240919581 0.5550651659795903 0.5434536215073650 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.7773192762612690 0.7770997058852338 0.5409712598233564 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.9993010844753619 0.8927666749010589 0.5425689648234310 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.1170098391951876 0.1092450697856742 0.5440011989720919 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.3318776550554798 0.2204718006832962 0.5438325190950376 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.1190622420322600 0.4497938173073296 0.5424332583193682 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.3403944149186655 0.5596770759720426 0.5423170263505326 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.1219187491636701 0.7892850097165814 0.5408729207185055 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.3406169687170714 0.8919812254721246 0.5414539056084897 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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