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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 0.9919593938007479 0.9951876792423694 0.4049458980669015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1125003362678105 0.2238925532653962 0.4014415701516990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2179438558910718 0.1156960275378101 0.4039152981869660 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0026360402734981 0.3330113906904018 0.4034912255306831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1063257078884967 0.5505947395243380 0.4018386447524601 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2226687189056462 0.4373792336780050 0.4054373871031660 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0028236835509628 0.6720738389973875 0.4042126745066786 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1156600873109416 0.8913226871363217 0.4021114080168363 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2214154576902727 0.7785416992111617 0.4030765622154048 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3269601812402377 0.9967167952900596 0.4034998100531640 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4370243978862791 0.2146940158197841 0.4014279279001387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5470379524581007 0.1035497735439616 0.4066706369314058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3300296562334827 0.3335863459900302 0.4031687294215117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4498909885108974 0.5597233325529927 0.4049908788897716 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5564773375895596 0.4501368664964808 0.4040464810921885 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3293122481596258 0.6670015874968591 0.4067202696915982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4465157630575398 0.8851935331981620 0.4036853097016432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5570268276825034 0.7737710114938952 0.4027907600815932 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6642170824207795 0.9930730558390445 0.4037580387486376 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7816478705142454 0.2278523365748303 0.4049307535657113 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8876065706908959 0.1123554402990610 0.4053151311867167 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6659000520097330 0.3363316553035222 0.4048825375833557 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7785232020237541 0.5480543659186760 0.4035157822004475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8938262389315516 0.4478969284319305 0.4051620107918887 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6645087422572235 0.6725349168640573 0.4062081927666651 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7796756819003531 0.8840942814114143 0.4017776773547387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8839807148621964 0.7702955174183562 0.4061678278475073 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.2273708297246030 0.1147836643418813 0.5936320753440183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.3272638627153437 0.3292010748257307 0.5983545723710296 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.4499534616726149 0.2288220960346551 0.5950041033721428 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.2190411462461017 0.4441168820370112 0.5954302899102393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.3415980885385103 0.6690048149594835 0.5964519499756302 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.4493878068051188 0.5552372179308555 0.5946736795620909 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.2257903705660326 0.7724926775549488 0.5968360460718815 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.3326577450868412 0.9972330450570204 0.5972977624487208 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.4513350001976953 0.8897663861890843 0.5933775502681612 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.5551713015983104 0.1057985700270396 0.5937255971900144 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.6664534541339477 0.3310056343507281 0.5979434765245016 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.7771343080940890 0.2216692631670929 0.5970446937937449 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.5623214553497274 0.4450045102357731 0.5963937957893681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.6680770253438653 0.6636935145586265 0.5977836579448842 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.7832119707793580 0.5621334974224479 0.5969279289421521 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.5518534077191173 0.7763122527394958 0.5943239989041149 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.6722687353187863 0.0073895304881177 0.5967756704251427 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.7806237632414280 0.8956068979505479 0.5963196338714039 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.8835155784836053 0.1092525202755071 0.5971618287242161 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.9970588328665312 0.3294443400220696 0.5974686956132857 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.1088702136407239 0.2241816260465420 0.5959856795660627 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.8888324080500113 0.4450925568084331 0.5945585905061895 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.9962150040899687 0.6612277372372867 0.5956242017759709 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.1146700158377320 0.5510140427599072 0.5954595937610212 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.8903888572760459 0.7793525965134322 0.5944713598213909 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.9992675298455176 0.0010560606545671 0.5963775199380946 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.1179560636323043 0.8919389294892203 0.5951584081881908 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9971009172891838 0.2247809381771500 0.3909318800530368 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1101763084177606 0.1031832192825460 0.3906322367240202 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2177621071662703 0.0030067027617133 0.3933420331996034 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9991127551088442 0.5482571130908536 0.3928533568894131 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1016267986317098 0.4389312885300558 0.3927816298524946 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2197763876795471 0.3318708287724190 0.3931467477452106 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0025312706467273 0.8936861416582820 0.3930162826972077 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1076074258119713 0.7788887624001201 0.3922748324440192 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2305521868995629 0.6731483852704958 0.3928459885596874 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3332913703532919 0.2175543615457615 0.3921625172818786 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4391354294119126 0.1049147460514468 0.3936040475663189 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5507463308584265 0.9929008303061125 0.3918583936157080 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3359167517308975 0.5517319673763037 0.3928679026493283 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4472106792228079 0.4437401655051385 0.3930800544491498 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5517813771336035 0.3297245485000199 0.3941772018268309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3325435584521133 0.8901109112275226 0.3944904423729946 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4406101381446110 0.7808230891118565 0.3917253022723111 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5508619886258826 0.6680682662803876 0.3915260579368741 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6665819572100982 0.2197147501234528 0.3910340175135281 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7696799500315588 0.1039971821962365 0.3913320471596111 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8876891648180107 0.0029009916725125 0.3943271239060246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6642386060524033 0.5488561655356791 0.3917539548852868 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7771744851038694 0.4478418611248811 0.3929131373648028 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8867525796499010 0.3371880826000145 0.3917572108160460 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6667596567947847 0.8913776495073858 0.3907306498334766 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7765201434902506 0.7696883070103551 0.3917544925868910 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8914006790393061 0.6701853641733655 0.3931968136812541 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.2229863155263979 0.3372414002419866 0.6062039592711643 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.3365069154047844 0.2296483645473113 0.6064203177472609 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.4418782755866560 0.1087763337721449 0.6065323061607767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.2234814418301839 0.6638721140773354 0.6059429433607733 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.3310083509026419 0.5520694607869662 0.6077762705587649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.4494396232281211 0.4429588669893658 0.6075439022267344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.2147522699837504 0.9952861757545396 0.6090604157709505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.3349398580614374 0.8859933515444852 0.6057481135603575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.4491479451814583 0.7733042996273719 0.6060585022686039 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.5562047277402897 0.3303894363629047 0.6071693771955118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.6637897405211475 0.2168865923690452 0.6060012191774314 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.7826512858634942 0.1112266634557634 0.6056027958501808 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.5533858175474892 0.6710296848179305 0.6059406595564270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.6663019154195008 0.5520297675719819 0.6093699282095350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.7855024825594971 0.4506764984775761 0.6056227283489899 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.5521909141149201 0.0038673050267131 0.6074058980175456 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.6696877615079211 0.8903616804405826 0.6056330182484096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.7760481191264387 0.7762295567272532 0.6085942353124599 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.8832810350548821 0.3308057259953663 0.6079679646111101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.9978556170167282 0.2214921091667498 0.6065351295326584 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.1097658448959074 0.1183046639996256 0.6072341604815198 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.8885487476872199 0.6647052834848804 0.6069951732172473 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.9999495441927114 0.5571725431329859 0.6073244577794764 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.1089180465535899 0.4447119266615579 0.6059209060334380 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.8948747126949820 0.0028904315989231 0.6082211483159121 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.0097465181922106 0.8944488904909600 0.6088929269946136 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.1105970246179783 0.7742339422722865 0.6085569583954897 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1123710569510402 0.2239629702404771 0.4334658228486968 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9946378305196254 0.2178212564386190 0.3713175934210656 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1046589559148171 0.1061896455601267 0.3706360100199497 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2213659377948498 0.0062777031407414 0.3692579623953712 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1137098126621069 0.5610225628334098 0.4348008045271566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9938499186084558 0.5617075899988795 0.3723405107258275 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1116883391949862 0.4380326236513034 0.3687678751171234 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2225652172031409 0.3285550629289422 0.3712317392836478 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1098831415068847 0.8885551684529180 0.4347580788870850 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9921903815088113 0.8813802442723502 0.3692718203247325 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1052118823226829 0.7673313230384300 0.3716856368697398 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2214138817535809 0.6736527044346878 0.3692758477939115 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4358727069234636 0.2150687014526918 0.4338445068106479 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3312065183202961 0.2191780405208224 0.3691440044277136 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4433253511711196 0.1000130783514644 0.3715866882900291 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5573937130604865 0.0091970479393729 0.3701681470899569 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4417486191239975 0.5570677338103879 0.4335375541220554 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3255667396023063 0.5588777047982258 0.3700912282549136 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4444555580676011 0.4443564985331444 0.3718572582372353 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5612932444513664 0.3379965454629315 0.3692900968764911 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4432372485144738 0.8813435281265497 0.4351683070582613 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3312722557757373 0.8885084812072808 0.3687739489434086 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4432361565180759 0.7679455108112012 0.3700793519724756 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5552564369729752 0.6621989842898314 0.3710852590930043 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7729976103545032 0.2166558155209969 0.4325920215118970 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6669530269462148 0.2246190612409070 0.3697968973743119 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7791120765768543 0.1094288625702292 0.3707552499220458 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8920053873071455 0.9981402249367461 0.3717450027110681 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7745771377939649 0.5547763212535355 0.4331531020308537 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6560958138254043 0.5533352350705956 0.3721677771988558 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7805681865603475 0.4454774658960623 0.3692172798719994 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8907133286222766 0.3367510888300104 0.3715116771419583 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7762362856992379 0.8879027507926792 0.4348078284965916 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6581172566989637 0.8852416616799188 0.3694442092247657 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7707802774127607 0.7699341179551137 0.3700124357255222 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8962934772862289 0.6708012513456215 0.3714348194093876 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.3262014074154124 0.3289518088270086 0.5685805272097988 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.2232958546600707 0.3306791622732806 0.6314784454719040 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.3343223711577869 0.2171438790039471 0.6289441648591413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.4510844842126264 0.1097533010365449 0.6283247562361689 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.3383856225374469 0.6657122474164100 0.5648369207417901 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.2190115360248060 0.6707262312276310 0.6299660715028302 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.3307965994580178 0.5473647196573176 0.6289335749797652 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.4433051950810093 0.4431311721995334 0.6289442587336788 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.3402424966730103 0.0070489742707762 0.5668591833175574 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.2168568159458357 0.0064431217426528 0.6278419040437107 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.3341864012354487 0.8841701500394983 0.6284251262962030 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.4512225353665047 0.7822941040378216 0.6306358363289560 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.6700002398401859 0.3390841889285059 0.5683344777162807 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.5512905586176495 0.3366239282459229 0.6292691540747912 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.6692401636403407 0.2207412089034040 0.6312570078824475 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.7772859581652575 0.1091703226630146 0.6304924162410939 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.6745098881861895 0.6706994444085171 0.5660004867874486 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.5539710582527717 0.6710106788363642 0.6279803623150734 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.6724859581388418 0.5591716698455044 0.6285429358091613 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.7822757657768762 0.4461219617392687 0.6312747447867531 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.6638384348170591 0.9989102679466473 0.5671939210350126 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.5583907794521508 0.0053030954391005 0.6307978305714355 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.6752152833920902 0.8901873604841141 0.6313830637553104 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.7833901007566300 0.7840436426075730 0.6277165225323393 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.0003832092926600 0.3342631753233404 0.5681238913199769 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.8868006818453023 0.3318818921284254 0.6290340913263734 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.0090459005231732 0.2225886601416098 0.6300908468193798 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.1175151008602711 0.1195526451812096 0.6298484453158530 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.0011967926670192 0.6716118358405180 0.5675963504405902 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.8918643818535213 0.6668495040948111 0.6310158208802994 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.9998154894128907 0.5504438390068714 0.6296619851041639 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.1210844653436176 0.4503140726187762 0.6278134787790782 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.9955394876839215 0.0012511611872180 0.5654111169349126 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.8931227898202151 0.0045458344570295 0.6283711488865330 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.0042968432843615 0.8807122339297537 0.6305645290458308 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.1169430339804018 0.7873060669160998 0.6290455936878108 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9948475601799212 0.9954778511949824 0.4591099474617368 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2179816690802746 0.1066203795393090 0.4601865837659729 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9968654059321979 0.3276036065483448 0.4585906361392934 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2212327795556437 0.4448873481438299 0.4579367258654784 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0019476311685965 0.6693595964656358 0.4604844388564338 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2162776266659625 0.7703473390495732 0.4581673263844972 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3334880504091861 0.0000402078688466 0.4599263036252070 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5577774410113135 0.1136639330500696 0.4596097380698450 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3333913255378428 0.3292335095550797 0.4585356785537975 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5495780599995920 0.4450088828554366 0.4578316660948879 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3331456948068287 0.6688014415405820 0.4615253820001218 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5602667346194965 0.7818958853204865 0.4603913732451151 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6687332745271005 0.0007160418527850 0.4591029511319406 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8874154832898489 0.1125535476342425 0.4598785533123598 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6636660699943985 0.3291745938776535 0.4584921254264986 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8810901232319222 0.4369697405537904 0.4590038460718939 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6622041035434801 0.6626996397405791 0.4609858263699290 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8848542434005841 0.7734152736476909 0.4604310847572109 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.2176949225133729 0.1065951008453350 0.5389660431713764 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.4389007706000982 0.2203051227439089 0.5416421193256963 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.2233120116136927 0.4397435775210087 0.5401294372078543 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.4436257497071368 0.5556977559271236 0.5420867603813009 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.2275054601805914 0.7840977349334860 0.5399776263966816 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.4446828279274193 0.8923954119697759 0.5415338395311265 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.5631426285131121 0.1173979854300981 0.5421871338145621 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.7821669442770829 0.2227841169716987 0.5397328102527831 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.5576556648137906 0.4385812357043187 0.5411681224761203 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.7878168534945200 0.5620999847186937 0.5407570325077118 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.5646409379187383 0.7856578196234628 0.5406761971322923 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.7816866962068499 0.8856809928472826 0.5382278485115664 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.8857016924879189 0.1136158617807784 0.5408926505223737 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.1130118870407733 0.2264736427293658 0.5384156708738006 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.8914119550151300 0.4432928168973536 0.5416576322220794 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.1131160362129233 0.5589421806193726 0.5405481351908682 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.8923982925556925 0.7743035395968413 0.5413143577864566 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.1088239921325334 0.8884655157928253 0.5394707885185156 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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