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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 0.0006001555821539 0.9990143276866441 0.4032954631211059 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1183142912429679 0.2198476677800878 0.4018663899461531 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2298160270521534 0.1153558216994510 0.4042493897860403 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9992903515434152 0.3317574080216011 0.4029776270228129 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1223138732388277 0.5607424086097818 0.4018845091551267 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2267210745449947 0.4446802394709991 0.4034090949755910 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0014841106563144 0.6716337590779198 0.4026113821262643 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1125581120434333 0.8875986392246618 0.4033239667786578 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2335423760555623 0.7812117003186629 0.4015547184020033 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3371850367004344 0.9972293783349322 0.4027729383766491 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4497069431712516 0.2294625218211387 0.4016217966745229 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5586780922298584 0.1135887803009709 0.4037964677823669 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3387280328800334 0.3334155075173699 0.4026616422421914 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4577698083718326 0.5624124911654447 0.4006090557793484 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5584841277316126 0.4505038524649699 0.4038122093937455 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3356103735671064 0.6680115090214214 0.4031750760089021 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4517577277839376 0.8888161585517367 0.4009546404147319 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5623169101231699 0.7830265517402384 0.4030357939814795 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6727042883995631 0.0035927051881994 0.4054786074128084 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7852050032274213 0.2273274882214727 0.4020448189403545 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8904387390265780 0.1170191911493077 0.4030728161173167 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6699354783096932 0.3399071184514050 0.4019875385379511 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7871939541560574 0.5624805957544712 0.4020070499147810 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8985135599159783 0.4497330847119418 0.4032364819041719 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6662909889067935 0.6690345799622022 0.4032425428020505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7840206142146244 0.8866097266403696 0.4008297404105530 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8984856763827942 0.7800534239337228 0.4023519441083517 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.5522047138668483 0.9920895019590367 0.5959532576266161 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.6697614159660090 0.2273811206359103 0.5994363565231832 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.7796563139708578 0.1123944818113373 0.5963830950106219 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.5600540740142781 0.3388347922476058 0.5971539529987112 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.6627723934155206 0.5497320724018830 0.5994692056254834 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.7747230480949320 0.4476042741584133 0.5962965019832321 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.5442116752256585 0.6611716573730363 0.5981026362834510 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.6620242188533708 0.8933046242608301 0.5999175499905750 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.7761289349983642 0.7763350780425197 0.5978776084934659 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.8830268676104124 0.9957553800707007 0.5973976993008376 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.9994065225534839 0.2215335721676517 0.5961410305993350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.1106687921777773 0.1130446356692632 0.5968909873740869 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.8822984943135707 0.3280478482508887 0.5947676696921662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.9920779931733099 0.5500626567697529 0.5979098861324793 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.1077916795392110 0.4369953474741400 0.5982853193465411 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.8831982619821576 0.6585283310587032 0.5955642767313696 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.9901552991935112 0.8818365288386157 0.5984150664302141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.1092974654561996 0.7722839251510855 0.5948518340303602 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.2185774754358605 0.9974085776571052 0.5968379748445433 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.3256544813305028 0.2152471508450443 0.5971280745398623 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.4341579297090024 0.1033964007378218 0.5981973107013866 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.2177657162880303 0.3270625591071671 0.5969814448957571 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.3273156159592112 0.5595918793680527 0.5998863013940008 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.4343873633170602 0.4361222989887018 0.5975485964155722 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.2144767860039592 0.6618557472782218 0.5960343630402620 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.3247841589695933 0.8918001772647707 0.5967375836134032 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.4391763814208823 0.7802553146266888 0.5975688634877682 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0020617944883241 0.2236063116729682 0.3910312049677953 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1178545596242006 0.1075203236551989 0.3928806084286396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2204870667725677 0.9949251157995929 0.3927113895724573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9997100739510876 0.5499817947588520 0.3915205032212315 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1225383837278876 0.4506166293205454 0.3925473976356038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2247062173525316 0.3378993870187695 0.3918462146470272 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0015336606381592 0.8903702927235873 0.3897292788929573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1180763083965427 0.7741558601169010 0.3921166114416604 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2203329809606647 0.6646948654104479 0.3903503914315075 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3383767378069585 0.2289780989643697 0.3930910423900498 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4557665289355253 0.1139278563764839 0.3920146428310880 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5541162975911190 0.9982542313428074 0.3918329558279456 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3390654107567321 0.5600779826397191 0.3907681436304991 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4414546776871019 0.4394691377787054 0.3912388519834442 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5602676502409530 0.3291661730228899 0.3895715327591370 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3429785328938656 0.8928364133229802 0.3899237638431526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4466384869942994 0.7796609467338763 0.3904005664611864 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5548833405012670 0.6653082393662124 0.3922316223538312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6707422796613021 0.2277183867594914 0.3910183664273666 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7806537887333882 0.1186632566522543 0.3892908503046135 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8874368990650904 0.9953186022434194 0.3929769143342063 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6636661276956187 0.5509727455932260 0.3931872647497232 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7800028126795803 0.4423926536186338 0.3923500367619204 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8898975501934038 0.3307014622066490 0.3915920137991480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6677077364038818 0.8894606484747019 0.3931576039186941 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7785058770687147 0.7761801221887658 0.3926235537530628 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.9020313712640313 0.6734653598900606 0.3903853725569072 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.5528118081003174 0.2194096503166221 0.6070020739433672 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.6618372405708255 0.1074835032789992 0.6083558842113336 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.7710228266019467 0.0057015317474319 0.6069948263572283 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.5584771714346486 0.5601064542573482 0.6099341609984069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.6594643418610971 0.4374378478584268 0.6093405687678485 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.7643754910411645 0.3259387368101653 0.6107742879611573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.5486280764111323 0.8883443624678846 0.6103415822643730 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.6651542880357061 0.7773879137372325 0.6107479317021866 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.7788865256603390 0.6673691232303558 0.6071898539442869 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.8824674008064075 0.2214479176773151 0.6102076912327118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.9931257696952691 0.1081946904089486 0.6095444195030868 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.0996692225695658 0.9932953198953421 0.6085636747369734 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.8792059055845679 0.5538009324942710 0.6098827965390929 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.9938281270751342 0.4355451869304834 0.6086694134474834 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.1146358800950530 0.3374559151588168 0.6084716900089030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.8874278825638692 0.8936484092216902 0.6077850063464620 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.9897403728229494 0.7690278213939015 0.6069811817364209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.1020282545154085 0.6687473838870915 0.6072294225461210 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.2177430817811576 0.2240004788856222 0.6095437294011474 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.3234304497393227 0.1087298937951416 0.6090140851266209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.4444080086090482 0.0049408261441804 0.6093489004830662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.2102253265345988 0.5512052297835305 0.6106864401269247 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.3239725122425163 0.4394117431613515 0.6106315080562514 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.4404410838178491 0.3346303083397373 0.6102723026821963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.2132823615519404 0.8839500932409726 0.6079671162149102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.3268303758377376 0.7786078055951047 0.6083469377949888 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.4407974884504683 0.6721660124844598 0.6087803340849073 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1141570621439510 0.2215453452355286 0.4311675095380332 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9997642179497531 0.2284553139775748 0.3681094024455576 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1235629046400891 0.1146185553132304 0.3678847975389504 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2310816254256525 0.0032304482695837 0.3709306305771794 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1172699216682191 0.5634588483023499 0.4326026899259411 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.0060078336702503 0.5606744487628815 0.3689660844190253 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1157411548426330 0.4391093276386225 0.3702729857215594 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2344117457636894 0.3368759283033377 0.3684520074783565 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1131145201995261 0.8874568436772913 0.4336540217955819 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9997279473051851 0.8888378731808316 0.3685318653409272 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1184305150561501 0.7805284569315846 0.3707780013001838 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2386745287314601 0.6780892425259516 0.3703831401960689 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4476240282282084 0.2305118878894251 0.4306731722942624 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3426265095011146 0.2283596561077188 0.3708275963620446 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4548557884991580 0.1075137261368951 0.3704513707250163 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5593592052357580 0.0023005663437961 0.3706002528321152 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4534443917161565 0.5537725965981004 0.4315074467061830 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3409689997667366 0.5628762061609546 0.3696641348833948 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4492476063623719 0.4438208071288176 0.3690477736234948 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5650779187146087 0.3369272746266120 0.3682900048594017 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4520594631824393 0.8948410857759501 0.4327720288971726 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3318921910264389 0.8866307989566775 0.3710537256474682 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4452127287889026 0.7708653590857667 0.3697995682774865 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5677882525452365 0.6728854058315531 0.3679931730810249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7813523850579123 0.2228749505779655 0.4329985566171489 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6679740390386795 0.2293184078606535 0.3694504387605689 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7755260361251243 0.1067335755965041 0.3703241027082663 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8923618598077990 0.0016821772171182 0.3710188168105066 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7844261858315483 0.5611165133376600 0.4337138994893596 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6713381915165272 0.5628909169337545 0.3700139357707868 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7827416139383444 0.4399034402388963 0.3678209077122364 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.9037069187762532 0.3417026645788849 0.3691180034693747 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7860209005523932 0.8956766888867298 0.4315517055454979 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6691684704975127 0.8878909011436015 0.3681349110003890 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7847686004797624 0.7723416013207463 0.3670897246744251 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.9020966590416474 0.6725357444133498 0.3707829808828827 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.6660512658673028 0.2210212854857691 0.5686626677242926 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.5470174362606066 0.2217293427521938 0.6297976450705910 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.6643379673057452 0.1005610700360584 0.6297465558123251 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.7794613495458703 0.0080234499435663 0.6296323208800931 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.6649619812631523 0.5579569392449929 0.5698121176771269 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.5523461170383028 0.5546424651137019 0.6322724677466725 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.6606518885801020 0.4389009875671712 0.6320688473633082 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.7790870250135842 0.3337081089302569 0.6308059198798045 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.6602009259860373 0.8944048526129343 0.5697016035856940 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.5458714644376840 0.8844062462209846 0.6295388679431547 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.6646712571732266 0.7742128905246045 0.6316604089357333 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.7769211370148611 0.6652743746462171 0.6323155585154103 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.0011093337563577 0.2217215209086619 0.5672006065067862 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.8752780085675210 0.2153972130357523 0.6313162868747091 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.9919347216580116 0.1058643731468036 0.6329094518400197 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.1071844414311274 0.9987406856672667 0.6326084650772621 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.9895681437234787 0.5532189525529032 0.5675018233260394 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.8839358262282228 0.5582042442037086 0.6316631445498332 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.9938555056511265 0.4398667604838163 0.6324150335539308 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.1089874146952932 0.3288086859442096 0.6316670495598600 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.9904535981243479 0.8879340912099581 0.5688824081974884 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.8766240811848486 0.8853306014189641 0.6311168002649805 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.9977922444284010 0.7679925035862977 0.6305359166795961 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.1116456422243058 0.6620734173561699 0.6306468244566505 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.3261224373677102 0.2204641890981457 0.5693585093439683 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.2105164767014715 0.2240588093800594 0.6318884922862993 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.3340836763635922 0.1065446129930777 0.6326732390128125 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.4416110292548454 0.0037775167206801 0.6302879211916754 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.3279035866469375 0.5547412465673873 0.5679201590531947 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.2189812559842878 0.5555837204051225 0.6290331063066350 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.3277538433600585 0.4361299694649862 0.6326645626408733 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.4344160098911751 0.3286595911000523 0.6291110727365430 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.3314074048490981 0.8847047987537541 0.5681525716305518 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.2170880800823542 0.8933956003272653 0.6312431532069437 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.3263611546000081 0.7711107747801926 0.6306380027534846 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.4409558955192961 0.6643532596437502 0.6300238207742646 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9987652624048109 0.0003779915867919 0.4578038144835959 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2273982728638992 0.1180577787349941 0.4585052272003203 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0022963844239425 0.3373245086560413 0.4571358029077410 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2308829004235863 0.4436672345538676 0.4602059550884715 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0071098505583844 0.6723157697049255 0.4580503333846362 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2359543813719115 0.7845344360197396 0.4602535391531867 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3327171492357830 0.0011927632838837 0.4597905025099561 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5583749911918954 0.1089422283851947 0.4585496321948104 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3347137599669418 0.3288508722403021 0.4583422636628295 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5552067889208917 0.4417467298857539 0.4593131110960205 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3371480718611998 0.6701235132960082 0.4589554220550330 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5650363383254551 0.7784308026927118 0.4594517037076776 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6759127157012627 0.9982453005371893 0.4577521530738448 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8948142223792172 0.1170831823832500 0.4568069204443321 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6762837036847246 0.3364570173812154 0.4580863159496547 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8932732905497051 0.4420467524772546 0.4590368032902409 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6714136368127247 0.6721152342058423 0.4579400057332170 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8856321533659250 0.7735175017094349 0.4598507711559485 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.5522494666985971 0.9966376914902089 0.5407503049484534 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.7693540020310506 0.1127411520507079 0.5426827104320001 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.5506647632914085 0.3342025639781871 0.5402471732197057 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.7670264285932926 0.4423233400802236 0.5435438773093328 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.5521162373357277 0.6616329353036172 0.5433237247128276 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.7753161982257943 0.7742887331890241 0.5403047883586632 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.8864574279705132 0.0019002810891568 0.5404060417054799 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.1013412092641495 0.1088665768638759 0.5408939334518855 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.8810744601364048 0.3353442158325579 0.5433941760615086 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.1092939712725645 0.4422229397317587 0.5424795528951168 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.8803159158988788 0.6671606135266488 0.5431323693115315 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.1037985092791368 0.7720352677821906 0.5417643818060064 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.2206133454850436 0.0023433532160482 0.5399213950914191 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.4431192690370891 0.1131444229902907 0.5427654202081680 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.2141126061020766 0.3335953583255540 0.5403068356194525 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.4361872759411115 0.4458494171515259 0.5414340566014109 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.2149295720575261 0.6618496630735459 0.5410105550068217 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.4375384187462869 0.7751413077486398 0.5423453557133676 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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