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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 0.9986571112230976 0.9952137862590218 0.4056442608547222 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1123327929337894 0.2272207232854359 0.4051212477228693 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2152415970416242 0.1054224893196464 0.4049791888526316 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9995880234531349 0.3307275369310322 0.4048535336949041 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1172330463925926 0.5602975308077416 0.4058867434748567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2313268214055039 0.4521517109804980 0.4061742454266527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0030663225342426 0.6654058800372291 0.4070053440242745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1133267998040931 0.8887335412528895 0.4069133291292535 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2181778455022423 0.7724721642186446 0.4055277233862197 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3293933288274111 0.0012575544885035 0.4079669717451260 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4496572968315741 0.2250951513359633 0.4043598457691207 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5541038357952195 0.1084264667906115 0.4061415463168201 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3370221390536589 0.3338102899692794 0.4083117224011586 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4431655801710878 0.5632987479636348 0.4068406854254987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5554136957796353 0.4516307428019789 0.4049014252440463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3358597814613247 0.6740208906884049 0.4073965738159384 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4417588666280697 0.8958288839616901 0.4033065654346658 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5547977535080172 0.7778433560930029 0.4060719650353799 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6617430535955644 0.9950533800975236 0.4051957141391117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7743384633662127 0.2255096898303421 0.4069329816117757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8845155018109585 0.1136229957797159 0.4078005409532647 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6733876889952820 0.3353941599048421 0.4075221638480488 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7819024495225000 0.5638948044749482 0.4039434612925181 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8848582511735343 0.4392522406365801 0.4083084858448939 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6726052564927986 0.6727423417839817 0.4057736402663317 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7745015426964904 0.8833574179578652 0.4052304854513495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8918911650842063 0.7796750021769627 0.4051052061126426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.5481831774836772 0.7696670329530813 0.5919438551353139 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.6700493648401072 0.0000427330373402 0.5969253350710639 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.7737148856717931 0.8925671071884048 0.5915778404992988 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.5492131725726680 0.1050382468335544 0.5921763095252840 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.6727527108794559 0.3370185024236851 0.5934058437676858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.7755040321777168 0.2206881963731073 0.5923665064858906 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.5578172884774605 0.4466135118304854 0.5945169803021142 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.6640498265794587 0.6635513489843190 0.5941381301190709 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.7704722042164072 0.5516197937581792 0.5919226973442629 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.8942065933485205 0.7802202613621028 0.5946373843121020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.0059114981735595 0.0017896773368260 0.5952684136530803 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.1147916544162093 0.8880442860533652 0.5952211572988021 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.8914159972256348 0.1076947556422249 0.5950406262725008 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.0043243302025028 0.3328265186997283 0.5931464185222661 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.1144469858678659 0.2215054905980036 0.5937086513270387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.8879527532510255 0.4493050130525346 0.5940794765028369 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.9930436152674015 0.6619380026199496 0.5952492176565032 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.1078149264513934 0.5514262133869979 0.5915334280572290 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.2204634140982698 0.7708334918015550 0.5916862905759203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.3285072500466802 0.9996861963853799 0.5944161165058921 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.4456081449820293 0.8920304583867524 0.5916110907677637 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.2245775498527340 0.1155834178366825 0.5928711469024777 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.3306264076392946 0.3321621170895458 0.5935750651704716 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.4447084200188246 0.2188837974695190 0.5925696596238571 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.2167427556583182 0.4440046611082166 0.5923496334950022 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.3283872421618035 0.6671572005858503 0.5933182126259724 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.4430758519428982 0.5488183566311535 0.5937971345196292 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9919422964609078 0.2169346001839302 0.3936283143259885 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1155091306357160 0.1136743008413195 0.3938675011781537 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2270264827997857 0.0020172313099318 0.3954835191632703 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9950055074062283 0.5552595882504708 0.3929473340266665 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1116333232273490 0.4481370805858915 0.3930710744001473 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2195476410647947 0.3351143189852429 0.3925359876891930 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9992928480111197 0.8861373244425942 0.3926096735315012 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1101775880059914 0.7733258156698215 0.3940712020578609 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2248909227153950 0.6713895267326907 0.3937124043346011 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3353730589201676 0.2230502885853866 0.3956003051895860 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4477771487342355 0.1095051615413085 0.3941350466047559 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5555025193298506 0.0060502910230703 0.3959085152822751 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3379626086968794 0.5560497032860913 0.3949996966717447 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4418356146044288 0.4410261403093131 0.3948596926210374 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5527901949523396 0.3371985361516139 0.3938836456050515 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3368470400997112 0.8943639310888517 0.3942551303920076 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4434590243459796 0.7771136646052493 0.3931509948275829 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5527115753290572 0.6679328767095841 0.3947187424718537 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6640515804574083 0.2255820259567347 0.3951769446509900 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7798479829837528 0.1070884566958595 0.3961426788294105 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8936301141090902 0.9977762467403902 0.3943509012069090 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6616528706978612 0.5537981211317518 0.3929114517345728 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7803427807362738 0.4451845204598128 0.3929473948825213 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8870957442861968 0.3342997190165253 0.3945162757782557 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6663723359604525 0.8923663265612819 0.3923475315923007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7834468264287304 0.7792160063670198 0.3935381801937978 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8945844143954743 0.6742222549060387 0.3953313981718266 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.5568803627216531 0.0046502622374594 0.6067373318557775 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.6656862950304429 0.8891368997024321 0.6045629290302102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.7717653471157175 0.7775171050374601 0.6050833772195683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.5550177387034775 0.3328771838195619 0.6046490705783431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.6594830241696618 0.2171061950700918 0.6048591908119126 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.7773787511744135 0.1148985408483572 0.6048201788044141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.5550056070712862 0.6623397413176051 0.6046748852131666 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.6665427908983894 0.5468920405551468 0.6063214764389574 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.7836958303631999 0.4481049118631947 0.6058596629262401 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.8880128774833372 0.9929812451885992 0.6051886318793877 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.9989669745248637 0.8921496971576135 0.6050449359656580 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.1101745226506329 0.7822804868625676 0.6058311162270634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.8833619407617785 0.3280957463616336 0.6062115005703883 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.0067331122936970 0.2247248832083614 0.6052874594061955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.1166363124382459 0.1104212696286922 0.6062305179508146 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.8913838557854793 0.6609217686729343 0.6064284730006482 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.9978307020708355 0.5512485558830291 0.6076932055570352 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.1152098657883435 0.4450735942257111 0.6074639421687172 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.2241321223797453 0.0022672476899336 0.6075669176515368 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.3387260573559994 0.8933284912034181 0.6073591834295746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.4375558324203560 0.7740483986135429 0.6070122310467037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.2149998627684250 0.3304008448126069 0.6068710727973455 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.3406645541412783 0.2270297723245700 0.6046519716507486 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.4468046887248642 0.1121617101164807 0.6070475320786539 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.2222082425912558 0.6591138452531119 0.6041560944667426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.3407865914539963 0.5582437007706562 0.6074671004519354 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.4423186345662877 0.4466940021202383 0.6054451892938552 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1031126378150745 0.2171070843089293 0.4329823867923547 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.0033553327398475 0.2289901890723601 0.3736396127694238 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1044933584360532 0.1044506679812413 0.3703810972552749 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2260107750476877 0.9979899375665631 0.3718590124469716 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1099926609358204 0.5614191819242033 0.4342569183165834 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.0014582225446685 0.5585476628871602 0.3733208037103066 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1050963250439653 0.4416890033570292 0.3703099056600207 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2341502858408256 0.3407717112739355 0.3708714662554902 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1066596916290385 0.8884350935236801 0.4356127994027018 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9917519841725274 0.8847154572929208 0.3733501025029849 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1091704600163267 0.7752098604025024 0.3740298039596542 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2333147814995981 0.6733552801186136 0.3708857514565934 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4494810853313911 0.2264796523059932 0.4355077157981529 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3239696530894766 0.2191008800861743 0.3719161960825870 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4434552662156951 0.1016718302557205 0.3731222007647307 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5564158013411653 0.9995298102093170 0.3732137902394242 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4401357027226780 0.5542857128870469 0.4344445436551818 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3345801506221573 0.5583303519496885 0.3719957298082363 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4378214234837725 0.4403602488529589 0.3732810063435113 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5624793688849870 0.3371493717780765 0.3708933368741201 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4470096282214919 0.8944142787321410 0.4342805966212213 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3235076177512331 0.8872390506869988 0.3714868772798606 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4468549411608436 0.7802599885471306 0.3723604014719797 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5606691930245793 0.6721563436416689 0.3710795352646015 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7794649523330603 0.2206716695768980 0.4333821783381226 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6688298848580764 0.2228598374400755 0.3725515593229117 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7719675581036726 0.1070350166954973 0.3724542708879329 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8918882722905049 0.0029231613023314 0.3725658690664848 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7758766576026688 0.5600544901757041 0.4354930501996547 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6659245486230229 0.5543935177578106 0.3724760784704633 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7794797214660483 0.4443977193556685 0.3725730218273334 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8924101663296006 0.3323960980502231 0.3738637818014355 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7802277071989232 0.8889805029153363 0.4366818939581998 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6637875180191533 0.8864359061496885 0.3721780448720479 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7796670254057603 0.7821613426758460 0.3737616939533258 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8913488957871378 0.6766234735330237 0.3713483886647249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.6687970486240953 0.0055888667132453 0.5631115393385854 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.5478439403987421 0.9954952160808149 0.6283157193051911 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.6655390796123006 0.8898763385308864 0.6269481369282900 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.7835153773948135 0.7764381789531959 0.6289918558109124 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.6705535894659811 0.3316160450772678 0.5665892521009657 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.5584534224353811 0.3340407377186415 0.6282190099127317 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.6587459022641877 0.2123207991470619 0.6288508728021539 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.7806587302419259 0.1150882386599858 0.6290616057469297 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.6646222309723856 0.6608370092908680 0.5659270613887898 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.5456308405050356 0.6625694107270604 0.6268611867369571 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.6684553025278001 0.5462379811949468 0.6295925487343235 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.7769606568180462 0.4492915598988007 0.6295032511438959 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.9983991862095724 0.9976295231812120 0.5647060411022436 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.8895833436357036 0.9976163677998993 0.6283542539727280 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.9967565537743504 0.8814492929588055 0.6286909398886952 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.1137640660572128 0.7780705720202655 0.6268898067586294 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.9988986301204279 0.3297119503486400 0.5660053769895783 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.8871156344139141 0.3316451330194931 0.6262686546270314 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.9952077299077577 0.2120291852891475 0.6277837769302707 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.1130944344661373 0.1164919262373958 0.6259963415130152 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.0050588375948772 0.6710298570877338 0.5642183539450947 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.8885492101297767 0.6687630413804156 0.6269025558527325 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.9930123670792651 0.5473460161415571 0.6295631481480143 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.1201976879835093 0.4508360147332339 0.6293055045748648 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.3307121935524353 0.0007890779325821 0.5652344156114177 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.2256635837114173 0.0040119060642127 0.6262106840890229 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.3298650061594542 0.8866286325968964 0.6292396988212164 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.4534340279788202 0.7857790320270100 0.6298282775689088 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.3280895398890930 0.3318163928024835 0.5653564519967675 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.2208439428464650 0.3283044886726768 0.6273008593659002 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.3376768110762619 0.2240836706397242 0.6286326364114508 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.4473734445113993 0.1086251987758992 0.6266159802491845 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.3398514746177035 0.6688536639776955 0.5658948314020282 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.2218783741598185 0.6628285875002391 0.6281776176193101 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.3394856165757314 0.5555487732537925 0.6259410133280633 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.4519289288603582 0.4489701122693180 0.6266264748431571 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9931716694654957 0.9988126791717836 0.4616584686466295 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2228470609729813 0.1093360470836236 0.4592642283525150 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0089585733958852 0.3398218910841346 0.4620507257574167 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2250900200197381 0.4485019960837719 0.4621214675749276 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0030761484537818 0.6611113285582306 0.4629112329239111 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2240038174081398 0.7813943631567558 0.4625256940375905 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3275503411434365 0.0006286028148122 0.4601839708043767 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5626166493423452 0.1135236203911098 0.4603755991828959 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3320146521667586 0.3411835440444232 0.4635301269521476 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5533356760550158 0.4468285742121276 0.4597362361783175 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3372368715582650 0.6714214303812799 0.4605142083554161 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5527821825883248 0.7795538270461982 0.4627828427675743 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6634697046689064 0.0056764198280561 0.4605626912218198 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8875626396909975 0.1086459999788301 0.4607688398893622 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6614880766188038 0.3352600350323272 0.4613082316247688 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8900112865532264 0.4511885515870076 0.4612872920495397 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6688296976332039 0.6730511552767683 0.4617792977888374 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8889148464918640 0.7773989561735744 0.4630942946823767 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.5554393670555680 0.7770975019859834 0.5393988035160279 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.7796340646800457 0.8946451698619647 0.5378779673363033 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.5553853984014183 0.1095263237515302 0.5399405620298384 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.7810122545195360 0.2242489869269594 0.5386234948185692 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.5572938358399128 0.4385785003052245 0.5386321784145703 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.7743009508569020 0.5592176603867637 0.5368114145532250 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.8959569430330159 0.7834144801026354 0.5388656878323403 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.1021372374888795 0.8815764555679778 0.5386360303179669 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.8813307860563352 0.1070189124211490 0.5388519260572682 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.1021638301799282 0.2154622861699680 0.5400941173050114 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.8878148232470131 0.4467724744019375 0.5401363987647386 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.1142317530559551 0.5498214306418635 0.5393802908484512 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.2286190887553124 0.7806275160834647 0.5397496376433180 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.4406573096886519 0.8805825300893524 0.5372189345938040 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.2288950894795327 0.1151283504780367 0.5397661880829202 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.4414529764024845 0.2215893684299511 0.5381485203082379 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.2228729668832128 0.4448119025211443 0.5399572286858014 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.4490799931317551 0.5543526528901880 0.5373361979435003 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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