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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 0.0042804930342530 0.0038164058626428 0.4051094257816283 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1035007408858579 0.2195546856295271 0.4029522866889503 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2175098911927662 0.1143492410149871 0.4025256815212648 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0007391231712578 0.3376144103052310 0.4051537831548791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1134894132007046 0.5622731482505077 0.4028149319775525 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2260475597104562 0.4501301324318753 0.4049090943041919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9951586090232651 0.6685370974267425 0.4046192032768927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1017398667937779 0.8871676441050333 0.4010939088143586 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2176718462064119 0.7763310008679609 0.4017850145136102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3279083087046240 0.0057996125329192 0.4034583519885696 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4509999824942168 0.2303875262302556 0.4009498159323762 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5523299978618449 0.1163339958747271 0.4022970957497157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3383792219162068 0.3424644232156966 0.4030811281662408 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4487129575998469 0.5637719569250516 0.4031877228965485 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5485469321593324 0.4447201429547482 0.4041872355888437 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3363164108159548 0.6687308896408397 0.4021386000250153 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4429583009048901 0.8915004864996537 0.4029796737552095 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5525430792487523 0.7738563569778495 0.4023564575058988 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6703610785160412 0.0004642000970798 0.4047347402899606 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7787292508894561 0.2278799493332733 0.4009713274754971 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8916203476415769 0.1151015223332455 0.4056001673918861 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6649513180560108 0.3358458582413181 0.4047330685014754 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7772701758417034 0.5599032697750895 0.4033643913203660 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8812635259983856 0.4409475283225304 0.4053575471455821 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6671887269395357 0.6692380216475049 0.4018936819232165 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7790670217595621 0.8884825362765815 0.4017881855458934 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8838260496388138 0.7839213971425109 0.4029039326603756 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.6640328607045961 0.5553927871319463 0.5965902885633849 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.7760101089131632 0.7798804744329590 0.5983011583587448 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.8873656057089256 0.6661037946138864 0.5945333905925692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.6690795126473258 0.8798315971411612 0.5978748427803385 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.7771313708558293 0.1132681352600562 0.5962873656136004 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.8913174690019097 0.9906969632386006 0.5979266652178454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.6620851747529563 0.2158351678031911 0.5960494521938747 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.7834561990209106 0.4489835368636507 0.5997292367949204 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.8900004438187189 0.3359884137264122 0.5977041026547605 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.9995489671838645 0.5470245963838513 0.5973168623038013 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.1065816001826319 0.7737842774690791 0.5976556319839401 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.2194028863487081 0.6661216164423779 0.5978607174304285 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.9965145885332517 0.8849153422070877 0.5969920502168824 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.1124534699947365 0.1115081300475858 0.5977046177381831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.2253221314448917 0.9966173640338026 0.5964522667957097 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.9960311642635472 0.2176119249995689 0.5977088526547525 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.1177730916241415 0.4415449523636326 0.5993331693221770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.2268032912240677 0.3256280473293111 0.5948701336395387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.3357412337004458 0.5596632286968776 0.5961791049304075 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.4467574399141716 0.7755100392848856 0.5990854259840175 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.5587447711747479 0.6692096573354408 0.5947009344688720 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.3343135885299717 0.8846867086498992 0.5952094652647445 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.4446366873430178 0.1065764612877060 0.5995591169141027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.5598354412213046 0.9955422966957879 0.5962457407641893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.3329122883739649 0.2256437284173830 0.5978458990256253 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.4460960077248869 0.4436892080271271 0.5971941744051912 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.5539518082133739 0.3306588351979452 0.5980984585676877 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0006104214689403 0.2258830815731775 0.3917689816684908 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1105275781123645 0.1130230044207589 0.3915419427339618 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2226161299382117 0.9986469341094458 0.3913752848637881 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9998334892184451 0.5567066692980722 0.3930103874455340 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1167439380607635 0.4502975658569186 0.3908766954651368 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2163763938334873 0.3311950585866305 0.3908423072652212 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0017604813134491 0.8899568167869207 0.3929448339672426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1093845421401983 0.7736879989285914 0.3931731329148082 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2157032229618641 0.6672867739720015 0.3909318009714457 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3320217352156151 0.2298877237303641 0.3922181706262588 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4473670699112217 0.1099295623342820 0.3929075476097145 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5585237743852234 0.0095347464413623 0.3898028590149128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3310053849480146 0.5619852662819473 0.3926098961357207 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4460515928491982 0.4475267143189244 0.3912007525080418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5539805148231526 0.3324883895095482 0.3929330187710475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3358247544806486 0.8913359210993214 0.3913756612962185 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4408241576506977 0.7774877490555783 0.3907828518180741 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5528127553633319 0.6682100348875916 0.3929814875388942 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6685554853565774 0.2244035735821523 0.3931799820643726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7779003239389287 0.1182904310572320 0.3916150383815136 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8885064746775058 0.0026882071039495 0.3921636138014662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6574226917965073 0.5509822485672121 0.3913309068314965 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7742176893301043 0.4513154944588098 0.3897119854572473 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8924050506102034 0.3343326533400579 0.3922595853928119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6709672375008192 0.8918543229649047 0.3917916379634031 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7749720014044533 0.7826852090349842 0.3920057929397203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8840297111868824 0.6695835129768236 0.3931744719280214 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.6719003116666720 0.7740810009353494 0.6085127211183071 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.7747684251333525 0.6619831571299788 0.6090808558958325 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.8882186544501208 0.5523957670183122 0.6092953211251575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.6707081934457759 0.1054333377006470 0.6095899860144514 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.7837881250238312 0.9947730677928142 0.6081211444177971 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.8875316101565687 0.8832062626002745 0.6068479427915799 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.6736897618837923 0.4455759703598623 0.6097962980837807 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.7721452852199109 0.3245206260910725 0.6067496651573038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.8921194324879376 0.2214711023132932 0.6083847942764361 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.0035453339186839 0.7733372413248655 0.6092115740204121 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.1116891863556140 0.6590663840012435 0.6098972185991167 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.2201070923066998 0.5536779627223112 0.6076926765149501 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.9963425556073786 0.1099046394163196 0.6070942500569987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.1129275084809017 0.9951817803261619 0.6071493953383849 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.2219172830086044 0.8826237905265814 0.6101913450460215 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.0014430773783771 0.4375978352846547 0.6066983823907858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.1173530142277430 0.3353745073938439 0.6086398015761744 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.2291194294199661 0.2240876990005543 0.6093365387710326 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.3337615948978356 0.7800869787671496 0.6070194570923910 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.4507680208092463 0.6647262645075583 0.6081417573002270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.5609799323598453 0.5536425634471676 0.6101770814989744 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.3246931249605334 0.1017679780921195 0.6086274329176866 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.4514539520542540 0.0029415849704430 0.6092721206690788 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.5622849954034080 0.8865620808326521 0.6094224226840598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.3337037202356586 0.4393267250725117 0.6099306315290235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.4407218463750593 0.3311885661019408 0.6079552663131493 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.5608802017545492 0.2222501762430300 0.6084463543515316 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1177945262781409 0.2290995007797443 0.4321610252496864 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9924958006635233 0.2256448441603253 0.3705878217986052 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1122803485714337 0.1135079421304759 0.3683938571679072 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2291033982309827 0.0073178695185000 0.3672812772746373 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1067222747793911 0.5589666687918146 0.4317142301781546 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.0021274478008067 0.5637069151759503 0.3672561430810744 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1085931725340338 0.4365607273800431 0.3695430100823958 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2251899239230879 0.3334888341771753 0.3675357629127804 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1075047621989044 0.8967425617889073 0.4306863268081543 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9982203801065884 0.8977608913668443 0.3673336773992616 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1134372110045276 0.7789771375507314 0.3679984540429016 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2259069056895849 0.6741010536077777 0.3708282027986554 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4442537076922827 0.2308519521037209 0.4335735366850782 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3201189134389784 0.2179984180291308 0.3679314082466725 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4497254951179346 0.1171751182540861 0.3692430431335483 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5516303328191929 0.0023872232840723 0.3683994402365779 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4434810926426589 0.5636251825949450 0.4321479843828336 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3320219588708855 0.5631290561463734 0.3689419713946369 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4374955003942073 0.4426899190433075 0.3708054526423041 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5593751975335426 0.3427237815338789 0.3690330785910081 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4427660964066827 0.8946236338743195 0.4307482214709134 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3296001852665797 0.8984500831531942 0.3697050005904079 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4393414946453786 0.7739064506786604 0.3690552925786008 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5547364503866521 0.6681795520921995 0.3687844204157995 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7729610249337807 0.2221917754931452 0.4310844376294192 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6539655631831057 0.2194720729591892 0.3704102906819602 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7767306343642015 0.1090124622945695 0.3696209790629581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8920652150389197 0.9997518299830328 0.3701195562071866 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7742226737785805 0.5521763643878500 0.4334794473298163 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6600037173651946 0.5616006943440449 0.3676807258415231 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7761311056746208 0.4427217680089401 0.3688885235554566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8908205172647421 0.3436610684216306 0.3702216412740150 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7757689113748325 0.8884418395200465 0.4306836025369249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6660420024114089 0.8917867019321083 0.3691328706338621 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7706297900517297 0.7706858844879628 0.3691547959170874 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8900651224178033 0.6744118363615013 0.3700579053325961 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.7870875763323574 0.7795418065101881 0.5685727196240093 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.6641518075356030 0.7719455744341527 0.6298718298492781 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.7833538281775150 0.6667929491512270 0.6324273114662894 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.8987567749436716 0.5628872253773947 0.6295976363254925 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.7760674761427341 0.1022852327917161 0.5661313923991164 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.6623749831633284 0.1053803736029801 0.6314251291655928 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.7827061004963214 0.9949401357013289 0.6302361116061782 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.8891348867146611 0.8897757079912022 0.6290771237807863 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.7718712908008447 0.4387336106431949 0.5666902776780869 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.6699470146892977 0.4488216802838597 0.6318371666915277 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.7724377664313292 0.3261453425584735 0.6295307418499125 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.8893205962965745 0.2249447432885074 0.6326319852775323 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.1093685743882401 0.7691188658074291 0.5677539822154943 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.9923833557025324 0.7747283359342645 0.6310748397125415 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.1177311214682648 0.6621299885062509 0.6292372569796095 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.2242910187114910 0.5580494674962362 0.6312158568972577 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.1071100125831281 0.1079908583987023 0.5668650007630367 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.9961678622475026 0.1052741409355622 0.6292176814464840 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.1105144499190161 0.0010025054885655 0.6320156595950386 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.2244721582825778 0.8888903561008977 0.6327300633118937 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.1144466367475415 0.4437701050468386 0.5664798581319652 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.9912644768084057 0.4406402822860062 0.6318341347592787 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.1102135422690297 0.3204267538669173 0.6292498455035959 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.2333258107804369 0.2285152278835027 0.6308296907552381 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.4472299306344110 0.7799660429821008 0.5663290318807127 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.3322956623873931 0.7754207634430627 0.6294488963727433 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.4481997991584975 0.6549269343476669 0.6316237849975350 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.5583187739824381 0.5602639481967170 0.6299263270696793 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.4478076940582202 0.1096093307940555 0.5697201891725374 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.3325266186969876 0.1151203129345563 0.6326903029921980 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.4511556122120055 0.9998022185971749 0.6324666874968059 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.5640768044705853 0.8884499104350939 0.6309111314933790 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.4440556558115540 0.4419937568523736 0.5695735462522787 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.3302542557276723 0.4407971666002098 0.6316296658548393 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.4432696410570848 0.3216306080057937 0.6322522456483219 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.5613429612387336 0.2268342784098061 0.6320870155422147 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0044682209082697 0.0045983718367537 0.4595907154722426 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2229530566085296 0.1119011340588020 0.4581922599430278 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9947362747782024 0.3320174342782799 0.4603410341787354 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2276720523239879 0.4536641852101069 0.4579878964913611 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0007906979119419 0.6675259796348929 0.4581280212488538 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2250395673003018 0.7812125358177325 0.4597722899212202 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3286407221974028 0.9964121569174098 0.4565773307894237 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5542910652591676 0.1150889662200246 0.4590402887669763 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3342538125560278 0.3341061911650212 0.4568946555561934 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5472166771437298 0.4428088155194048 0.4567059125043448 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3321424416719260 0.6708974517062970 0.4585676066871781 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5513285177133844 0.7822281714552529 0.4601396928404152 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6714427561838071 0.0083673606771121 0.4565704407406155 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8860364300922515 0.1137354085560485 0.4574485516192974 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6674658818574570 0.3339635974353672 0.4588423155907268 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8907180703112864 0.4505372445580396 0.4599001327664387 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6623626446369734 0.6694975859837856 0.4582208536725583 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8844474047049498 0.7824682241986450 0.4591939098154844 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.6701255444901011 0.5579760481264237 0.5409050649392033 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.8882233109123588 0.6708604343447653 0.5395362750183491 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.6738858300245602 0.8891330659640660 0.5397275736370499 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.8935771413936959 0.9967859122364688 0.5419418357508138 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.6625079782274172 0.2189244342730916 0.5410371764634982 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.8918965853417675 0.3350810132008742 0.5419283878672030 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.9978002593491684 0.5508496794503892 0.5420572289293322 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.2233924176538777 0.6640573125323972 0.5413909925291128 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.0008772408742947 0.8910923557814312 0.5430300133485720 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.2203926505197898 0.9991249360062496 0.5433311979397693 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.9990036275138343 0.2155418078688129 0.5396490247703118 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.2198444793951316 0.3306688990088219 0.5413515113999411 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.3383532110728496 0.5501698750964219 0.5403173512001205 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.5629047875515391 0.6650453267424311 0.5428986093625836 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.3317281211467042 0.8906943696063558 0.5424034302093420 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.5624400759409227 0.9978954739431541 0.5406605228708022 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.3308366860746041 0.2160558499265910 0.5428348640083307 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.5602604372733321 0.3371659863133449 0.5430801718010484 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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