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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 0.0041553630901615 0.0075382691409647 0.4052411172482399 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1123525559086260 0.2287590448339105 0.4044316339681946 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2290638057481987 0.1110698040009758 0.4040880415190686 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0021917637692156 0.3373019635171369 0.4042911311650391 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1138930005605500 0.5521049971586637 0.4026656396929413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2231547564687147 0.4485876485027780 0.4058934951656439 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0012613516087870 0.6623772488955075 0.4063609617164102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1122633040758542 0.8962983537135601 0.4050835515223826 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2164199930797702 0.7713522142709589 0.4057521850932626 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3333055269171540 0.0005395807577615 0.4053326436820875 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4461353949728769 0.2295846719100278 0.4048622863540012 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5610743426246912 0.1128803338825386 0.4036049165019037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3279996569100647 0.3291384912574950 0.4049126798404536 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4455886539019560 0.5503522449569164 0.4027768594358859 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5600280598525035 0.4500313920778638 0.4067728197186283 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3393618756058323 0.6714921428936965 0.4045458044233405 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4539692655895218 0.8964756914036088 0.4038404972637807 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5580910399911073 0.7808594142302759 0.4067792964452747 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6687096537923081 0.0071234705023857 0.4067499173969164 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7823333527772949 0.2200757624288955 0.4051972096652884 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8879468411980546 0.1179446321759431 0.4056335535668046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6613839244414187 0.3301553353287205 0.4068110017426991 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7802906731397273 0.5533268519307292 0.4026410161595183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8966482013935317 0.4451228817506985 0.4052014919726785 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6695560387381417 0.6654452762343387 0.4044320029648909 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7762497467189859 0.8862313361771084 0.4031929169822994 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8961845461375467 0.7812579409049503 0.4060718645139016 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.3409366123369377 0.5618422683439660 0.5951127400391418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.4481092559563286 0.7770647786338826 0.5970606836722536 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.5548882473297979 0.6672616364093397 0.5951228418718605 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.3295060339654250 0.8947937605481631 0.5930198711845133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.4403370325247531 0.1098041795259640 0.5976847540970615 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.5536583935525027 0.9969769293789611 0.5963607352962587 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.3298230438754114 0.2193549561711031 0.5941449562346903 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.4391344876894065 0.4406147785326278 0.5971187572252499 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.5542279761243625 0.3315557042967307 0.5941021959638686 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.6639159410320290 0.5572445582953022 0.5931199147358739 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.7750247036440188 0.7816771739176728 0.5974318577068420 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.8904407895944263 0.6666980960942608 0.5927157532767481 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.6666322580859617 0.8871449731921701 0.5942520171925827 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.7721026865349258 0.1036210203398377 0.5949974901768085 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.8928313260412062 0.0037909902165872 0.5948968682359579 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.6603108191735029 0.2191321323611187 0.5926136493825065 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.7754794953152194 0.4488826700451096 0.5958757698369640 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.8917178879462146 0.3313505827509360 0.5940161097240633 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.9979734718770464 0.5542679989891670 0.5945398749181859 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.1095163134713242 0.7760123322721162 0.5957258740290003 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.2242538704412537 0.6639888038033195 0.5926280498539657 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.9954281808505092 0.8837918209277850 0.5948418368706472 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.1111373137556469 0.1089860835919922 0.5979445772448213 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.2218707413826493 0.9981714455393750 0.5932825037156150 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.0058469550451076 0.2270734843856494 0.5957728678373786 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.1106305416763340 0.4397141624817605 0.5952925729589353 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.2221265352878807 0.3283352940299602 0.5927622657819059 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0076586070325179 0.2286678882603476 0.3922794283766936 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1143724400164583 0.1128824789319408 0.3946347025741780 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2236345035839057 0.9981210663352738 0.3951405051176275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9988992338028692 0.5544997138295361 0.3949690436212001 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1136641092848448 0.4387450132084262 0.3948403391893197 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2220139348467448 0.3328717976637743 0.3923505599363704 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0027658645213640 0.8891283799282463 0.3942272480460332 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1069796766778483 0.7758007557916969 0.3927412596235480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2241343354923512 0.6716443993738940 0.3922762794220396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3349071461569610 0.2175347686948288 0.3920948154353525 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4412884699781570 0.1095297959159702 0.3931290935653566 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5659974047162385 0.0049682502638105 0.3924610048586203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3369371950683098 0.5526127413585672 0.3933592247756202 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4498253832145486 0.4435787186965142 0.3927691952553173 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5620993434373919 0.3402094351719184 0.3950319083987981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3397874844681645 0.8881928618771205 0.3932325660800033 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4479200468235008 0.7742711712144773 0.3939945467239033 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5588576384093893 0.6618769354643692 0.3946234977810917 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6659544761809743 0.2195420940899989 0.3911652843414119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7771875738143349 0.1159192819453756 0.3927714556910197 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8932970643280141 0.0015316133040817 0.3942439175817652 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6679993664639279 0.5612077001518111 0.3916033181972191 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7854627003608038 0.4503930617286750 0.3920844250294853 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8934497555081139 0.3380012990654643 0.3918344985406731 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6628459022822698 0.8899991579110113 0.3921955189499849 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7738969359124261 0.7756193715397129 0.3922468640863082 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8904742909533118 0.6612670445352823 0.3941820691343561 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.3248218732129124 0.7749423984675157 0.6078113404366580 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.4385826566939820 0.6632671962016446 0.6064436133155171 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.5568119325237422 0.5516747942372403 0.6088096928722129 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.3282615258940150 0.1064243546819970 0.6078603988069042 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.4376890067685622 0.9936004569214472 0.6086361846037146 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.5566581150681535 0.8933548712655196 0.6079799875882889 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.3252370170827605 0.4368241803426584 0.6078666578385200 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.4482780545007435 0.3354353842811135 0.6051937794463181 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.5475755055283094 0.2196908609847341 0.6079947091852194 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.6592080250754360 0.7736649218560854 0.6073012182120638 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.7705752603969901 0.6671495584674266 0.6065246107944413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.8836361752596064 0.5535127256530269 0.6082495843968020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.6649999969141580 0.1174663429824800 0.6062238935647993 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.7747560870974413 0.9918991507215005 0.6057559933191969 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.8907085730875365 0.8873133100354685 0.6065841774826453 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.6623105961465936 0.4375377397700416 0.6083641124054874 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.7806623925835109 0.3383130993761850 0.6050152416585776 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.8911565246180452 0.2222968629752604 0.6087043773886179 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.9989986478394067 0.7729853373737287 0.6074863250013347 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.1134243625969014 0.6699770789844179 0.6074555196588461 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.2265544784575438 0.5556252864878226 0.6048588179082689 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.9941884293836135 0.1143971216021701 0.6053294454714354 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.1015149632971290 0.9955484087944585 0.6083777161660024 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.2224026474067688 0.8825182702097039 0.6069013066870557 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.0055482040363417 0.4480570780070496 0.6075877521276865 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.1060800452984250 0.3255705941192535 0.6087568551009830 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.2142011499092644 0.2201611320590185 0.6065839530400292 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1143649879559973 0.2170953783461262 0.4342487742170092 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9984715756780113 0.2279664889336340 0.3707380102576136 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1121699870227367 0.1139964916603361 0.3715835990248620 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2250771120450571 0.0060282511859696 0.3724605697786414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1202411325648859 0.5620713962075293 0.4334423346328450 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9931951236952461 0.5563298645421755 0.3706769203146802 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1175315871327682 0.4434308259737808 0.3702591836742353 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2214189083655329 0.3317259108769677 0.3724865349143902 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1104047572225825 0.8854229291569774 0.4333360653800228 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.0058361297535263 0.8963884281064881 0.3704761065608652 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1125898338831571 0.7715621516804835 0.3729854109233909 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2240917768198100 0.6699646329516628 0.3694972322919534 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4523627756025878 0.2263362145372226 0.4335858187103881 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3377024179067658 0.2276057563359923 0.3715317695930755 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4510011287365023 0.1096076533151329 0.3719202269531868 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5690661848132307 0.0108190833223038 0.3722125072987389 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4464293362921845 0.5559629236997301 0.4326451596764723 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3336604610167538 0.5538685687140836 0.3725607332976690 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4470197451080367 0.4398644346667183 0.3694645608531861 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5639147599411822 0.3374208350130257 0.3701878126567169 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4421861059662825 0.8841095881163374 0.4358324283449391 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3336864523123487 0.8829453984954968 0.3711453817502463 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4481497829205874 0.7721752815802959 0.3702805035421273 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5651697693009423 0.6687913924834408 0.3711938656420365 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7787003220367728 0.2300105427113401 0.4350675015957616 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6674648985797765 0.2282827543994507 0.3723576338924598 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7814557782660969 0.1011715306043390 0.3706575754186236 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8978874084923970 0.0003709830446920 0.3697870976855208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7818080370839969 0.5499718727624844 0.4330245780241137 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6628128981156547 0.5519563999216898 0.3702387618015644 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7819701105133630 0.4360186794596326 0.3724678870982409 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8901533390268727 0.3308699260226370 0.3709309264589370 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7823408934504537 0.8951948906488745 0.4340381611710468 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6656702480476544 0.8861074914120735 0.3703163302838490 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7857759267452636 0.7754367893250745 0.3696778482723292 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8994875425376279 0.6725442895414814 0.3716195259972206 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.4417273609372654 0.7765514581715567 0.5663432811014684 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.3251744933318524 0.7712246063533731 0.6285125115073109 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.4474760725659932 0.6623840638766533 0.6301654061663023 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.5604267063287305 0.5566213057136186 0.6274656263283819 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.4370281388721083 0.1074794292304163 0.5666306295711133 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.3272753855181675 0.1063411097369776 0.6283588761647898 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.4380976606277348 0.9932753531003126 0.6291074292809010 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.5634629754238641 0.8976125364420767 0.6276484288240775 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.4465169036142831 0.4461559209109017 0.5658486895583484 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.3294967323695258 0.4385622608638002 0.6273837357488764 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.4359546020108100 0.3230253675774032 0.6295151482544892 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.5570082206362258 0.2245242145510619 0.6298855561855029 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.7798198336251465 0.7780864307195799 0.5653039334945839 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.6624417935778494 0.7783103263732825 0.6297224823348858 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.7728449127158703 0.6602941810669576 0.6305801240532959 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.8870080222584532 0.5624859623073534 0.6307445662105637 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.7727518399370352 0.1101783506920869 0.5650818477026537 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.6706876695201597 0.1176865015102227 0.6305041594778718 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.7811193083498346 0.9977322648554353 0.6273925730291940 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.8860178090804331 0.8938024790085534 0.6299255753408806 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.7727675975707309 0.4487898197964874 0.5674102262793991 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.6546720654934265 0.4369593195183015 0.6292162009417885 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.7783136885365162 0.3290841178629766 0.6307804501991902 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.8954454065882689 0.2260946587513784 0.6307956637306543 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.1067603804159716 0.7812129467825388 0.5661659118625852 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.9882226688894078 0.7742980117381271 0.6281114476537413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.1062086254171137 0.6566435521467492 0.6274895315859892 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.2242975275528511 0.5569413030195773 0.6294859332474264 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.1086219151269749 0.1165411968045095 0.5679725354810775 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.9969889571144499 0.1044365239051180 0.6309566557798827 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.1093283758415081 0.9948622940502237 0.6306618341404922 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.2234025937566852 0.8854847625266161 0.6290770230740343 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.1048911876811299 0.4390800037178827 0.5644681659432547 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.9881731189703100 0.4418404843960088 0.6303009336578873 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.1126145038045008 0.3358690759708410 0.6275830355125861 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.2237498184034830 0.2273020673745162 0.6308646870472321 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.0001301442237524 0.9983996704100995 0.4593338593847246 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2175050273106032 0.1081462282157123 0.4607823190046417 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0070253458894019 0.3327851453718389 0.4597568785128250 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2281873517646314 0.4505316500329897 0.4619479328795892 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0064484908031519 0.6701334099197390 0.4618598735570537 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2151813076031913 0.7715741932718541 0.4612155858661848 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3351201536719649 0.9974692148998306 0.4611884629578260 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5601649105552281 0.1162699961607634 0.4601201585621651 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3391635645307436 0.3336983774915894 0.4622252471740605 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5491376224801502 0.4387460387324308 0.4591632181470036 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3428937593137331 0.6729961854083121 0.4584968926403431 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5534467202063319 0.7754366528747949 0.4603809311282934 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6711617198782345 0.9964035163958579 0.4608682562259514 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8881058376536849 0.1115762702386352 0.4622160194746245 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6750023767529659 0.3383934622280173 0.4595509979281633 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8927558503483535 0.4390276600342039 0.4591744176121427 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6683126123921039 0.6649231177098033 0.4618290482884022 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8866353249175367 0.7771494723427219 0.4603442187333486 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.3318007175614325 0.5582248466758917 0.5379632743036732 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.5543446222214740 0.6703151860934585 0.5397679886988516 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.3292586727375309 0.8838783689073632 0.5400760193254859 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.5537717199031866 0.9943884963068720 0.5409916532755661 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.3307749290946086 0.2190518846824313 0.5416011959188336 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.5541250175893760 0.3273618825863332 0.5398886991253249 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.6605658341657331 0.5575255316616565 0.5397034344825017 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.8864669753137131 0.6648238830484143 0.5397176000400605 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.6652448640830092 0.8941033241767898 0.5379797287903589 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.8856428951868942 0.0002510025134203 0.5412037488103916 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.6714076571533989 0.2254588424768625 0.5399866658747891 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.8825045644455344 0.3295873099480660 0.5394355552157863 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.0043285529504648 0.5558634826179024 0.5402164493824109 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.2183232319765703 0.6678401321563625 0.5389871759636449 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.9960887012093854 0.8886349439915751 0.5401193359294415 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.2206551279121734 0.0051269559371566 0.5390036812769471 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.9887134941947823 0.2145252557255031 0.5414462844440265 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.2195225800660731 0.3266138234667962 0.5377877273057629 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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