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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 0.0068527499743180 0.0095604336575171 0.4055026132125136 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1104502514467714 0.2282853541966095 0.4024214478835890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2279282567580835 0.1102503221067436 0.4043348621572910 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.0008215868080225 0.3309470091690057 0.4058051836802287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1085242585521203 0.5587041157262340 0.4032429269182087 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2179614642330637 0.4425040262773176 0.4054982925356927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0020514532367372 0.6699999654544436 0.4028719750854924 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1082212179662132 0.8883389491581678 0.4028989655981217 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2224965178510062 0.7755234807763052 0.4058286952088413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3368341051773280 0.0070848344496425 0.4039540607752673 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4485610594509550 0.2239301422330782 0.4013858508485553 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5486199125775786 0.1087407031846334 0.4052186809655466 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3352904710657602 0.3403018108420202 0.4036730851158307 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4515772638718162 0.5649567643151797 0.4011832006965990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5609063390306928 0.4481897230297679 0.4025212906070521 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3363279440192581 0.6757157895197076 0.4023636752581295 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4438398259527834 0.8842995844452449 0.4013657540479625 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5614018846419219 0.7814674952606661 0.4055891483249653 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6734621859078298 0.0079773589535720 0.4046336207598494 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7788524893657531 0.2257068123314991 0.4010112065046957 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8893015048256054 0.1185352258345932 0.4031940970101730 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6702959880921857 0.3384596639341634 0.4030782130714678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7846240991272998 0.5596529258320253 0.4039703376452931 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8929217087956337 0.4409508845881362 0.4034463257115393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6651455230829190 0.6743764738567121 0.4035089596918471 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7832186333615161 0.8912125715511844 0.4020578010117120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8851668294275744 0.7755143908403840 0.4060388572402199 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.8818137870674415 0.9904396086766823 0.5945747767162552 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.0020211915308813 0.2165046636055353 0.5960712912334475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.1070097691828780 0.1125886792339744 0.5967110568696783 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.8941428731145972 0.3359717221819645 0.5965027914056240 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.9940800571514522 0.5504615736524046 0.5966852604640761 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.1126534263063907 0.4438082993131433 0.5968353719815728 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.8798450166173433 0.6570753272181032 0.5964478612156021 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.0007230494618174 0.8934289956877880 0.5990747426230407 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.1096083702696736 0.7748494782889902 0.5974548942763256 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.2230919738085917 0.0033906771670663 0.5956963688862473 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.3368854485023859 0.2233210958273715 0.5968862869128844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.4412626028027141 0.1052662530924349 0.5964356282373360 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.2183655962575136 0.3372742899820174 0.5947935839884715 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.3248262404584629 0.5487641277621879 0.5978137509215339 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.4364636482823966 0.4383431531020562 0.5950090377667481 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.2170430488650790 0.6682397078277917 0.5945485375796590 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.3363693883082480 0.8929911785681383 0.5970508449360791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.4496061657192295 0.7773646430850571 0.5969358991436811 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.5478264371759667 0.9966924503424315 0.5942025685955110 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.6675790952435759 0.2173869915029074 0.5975740937776411 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.7747172707009226 0.1030712747425720 0.5953813230466746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.5575448227808441 0.3287100163949138 0.5950058276052878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.6651886777840458 0.5549685928461974 0.5986739419603244 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.7759770238353866 0.4361477898043175 0.5972136995791782 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.5541035303992580 0.6581962223570939 0.5962409700637387 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.6565370254244076 0.8797874911220436 0.5967123868377415 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.7701411794571353 0.7731080999723040 0.5942118037870557 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.0027210196953253 0.2293549030152194 0.3929857390725500 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1130235573562868 0.1103653942763037 0.3928240132186358 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2275247079646995 0.0028701301527516 0.3904401643499605 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0051878540885120 0.5630843458265331 0.3928153210187385 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1108501754963078 0.4410979706950921 0.3904499746936444 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2267298276545065 0.3385922255476137 0.3927265202067504 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0023063472728675 0.8903841804025158 0.3909705800577050 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1114391327741883 0.7833053710035063 0.3907996285264559 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2272672966155111 0.6702314058270090 0.3932574376032274 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3282582740815643 0.2223930125180699 0.3920545807630832 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4411059671720348 0.1109136357757367 0.3912797306202851 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5601066891468544 0.0000981348643949 0.3907534715606675 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3298678282299848 0.5559273997532451 0.3921235328010187 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4467153444245725 0.4398310372438085 0.3919679842992646 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5597109207900943 0.3322094422010723 0.3939165094656410 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3337508297288027 0.8892825141871389 0.3929506253908660 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4478899820249952 0.7773122698598349 0.3914613704960779 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5620087118352616 0.6694500725318060 0.3911564549793527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6669697161737589 0.2310456960392815 0.3918465270357278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7758497749648501 0.1061122081652924 0.3906075894877388 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8904646365306633 0.0080733530060781 0.3918092252111168 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6623066289501649 0.5521469058943945 0.3933446140301093 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7714115113810321 0.4430623126539188 0.3921617812339921 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8879618046514292 0.3387410755725205 0.3903788004016953 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6647898859897905 0.8903156008114131 0.3936788104125584 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7699830831137812 0.7735224365093825 0.3931500733424487 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8950213390322280 0.6660146665140138 0.3936175119817336 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.8876289708156728 0.2246423074123542 0.6098153453768641 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.9958994615656936 0.1011074293282308 0.6089326344507335 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.1174466384716264 0.0019762357883246 0.6063939439893301 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.8953980507517276 0.5584890064128091 0.6071290504965573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.0008436684111369 0.4427228660772649 0.6070637797774752 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.1088601357729707 0.3328633571678057 0.6073952661100028 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.8872634009033262 0.8882567164153151 0.6094787673633710 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.9961090647221187 0.7727536862740920 0.6061386133041653 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.1142765994497434 0.6650887412971433 0.6095795423395740 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.2222778273582103 0.2175589693746125 0.6089830512987446 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.3284939539204188 0.1099369345082331 0.6097555828165376 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.4409899808305194 0.9981904676819829 0.6094835815356964 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.2221008977536555 0.5546273321604613 0.6069075780544037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.3299630410781290 0.4478237624356747 0.6063687047519621 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.4443851581797776 0.3328917301327481 0.6078063779345291 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.2128456681491541 0.8811347766426225 0.6069962213775717 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.3404016782530350 0.7814834379488113 0.6078721666323432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.4503893468640062 0.6715276914790325 0.6076411533415321 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.5490609937976449 0.2189946278365811 0.6070307318016532 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.6681694876702146 0.1078507920254140 0.6080961545681665 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.7702823389646291 0.9943408167127510 0.6069324294396925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.5544010192010834 0.5598832049927523 0.6083888763465971 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.6686156273573364 0.4484340816812440 0.6078135792607525 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.7712538790939477 0.3243335990438416 0.6066249423798233 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.5557412492107763 0.8853057397624879 0.6072346904467736 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.6708974994643983 0.7747340581955265 0.6072388501922767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.7709670595687579 0.6601501994616056 0.6063014792011358 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1144358429778866 0.2246801222298281 0.4328450538544383 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9956930416427318 0.2252620241192327 0.3713252583800639 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1161420334268964 0.1149511460001867 0.3686920405760241 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2230030236191603 0.0005880229419949 0.3711085313734664 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1151847385318017 0.5535410713996671 0.4322605903813992 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9962362925933090 0.5590829314313674 0.3680861896713701 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1135768007849372 0.4389663739750255 0.3697706773963679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2254081724050881 0.3406929508264881 0.3696885574315333 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1111063125080938 0.8976827806355870 0.4312003327180786 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9915718820070334 0.8864134584424356 0.3685281657160041 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1148102546984373 0.7824903239621258 0.3693152454309890 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2334479857424752 0.6763381293600912 0.3683621017182409 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4465641490793755 0.2180689807047191 0.4323173210704640 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3371101881316181 0.2305602827930602 0.3691454355379480 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4401594494890246 0.1086033724794151 0.3707628969270833 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5563248246786302 0.0096837237218732 0.3699285117832863 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4470124613603279 0.5515513858140344 0.4310876180025651 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3262754226024867 0.5548387267081455 0.3715932545157723 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4461922443611499 0.4467719137528217 0.3718306998040488 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5607480717484806 0.3427613611371741 0.3679467999149613 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4437004912336532 0.8983158520172750 0.4335653729549349 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3269186864712345 0.8936128461873243 0.3682140788436663 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4447355599609882 0.7703033936837139 0.3713197339122821 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5599640258358715 0.6662900122468375 0.3714116225876408 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7807672942280379 0.2281678820058904 0.4332044489586069 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6690984668698972 0.2274556939064438 0.3700757165013039 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7793650399103317 0.1151919084141409 0.3718334499663461 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8942293537636753 0.0013832462258431 0.3704471233402835 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7804620503804458 0.5524484335039377 0.4324597616603059 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6613045918102005 0.5541748369556856 0.3690904173818886 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7794571279627950 0.4377675392848854 0.3713012208472383 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8940669481693565 0.3444832763200253 0.3694773844452015 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7831306358239607 0.8939338002433119 0.4339021913875364 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6648761887288416 0.8894250997566588 0.3717470431294734 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7829007940649165 0.7838456598604548 0.3706966849743975 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8919986803644151 0.6664943557274824 0.3710550606258278 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.9917842052018524 0.2145618840429261 0.5674421334515551 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.8884043542280090 0.2168361787130369 0.6309224272516406 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.9976946528439860 0.1003509105143651 0.6306211634539841 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.1193404178656060 0.0020798305081663 0.6309894485129273 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.0000166307596666 0.5501457830800933 0.5655173518694179 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.8879075751502168 0.5558727189614077 0.6307444923090002 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.0029836402521920 0.4367570844778831 0.6298962484148196 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.1147093759313708 0.3298018432330685 0.6304468199028022 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.0003567943740671 0.8898525549005892 0.5689484091798721 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.8854044323741720 0.8874448757742232 0.6309502055205997 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.0037369432684093 0.7739397350896082 0.6305610448146730 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.1058556356687230 0.6643639419336023 0.6293906300936599 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.3277014204465009 0.2135082974055300 0.5652878046861100 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.2131114798542952 0.2158342180860090 0.6284616021103405 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.3340149300589237 0.1036926410605044 0.6292114289051836 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.4465994824169141 0.0063815079038131 0.6302058315984204 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.3296692303934186 0.5506451182865881 0.5662655459901970 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.2121460328706233 0.5531400288337106 0.6314670253454803 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.3362470204507009 0.4435257467397489 0.6303818517507636 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.4455427717602796 0.3341345928947627 0.6319746114397986 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.3330510507819770 0.8890944293866452 0.5692767237931879 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.2224784546189442 0.8860138541542636 0.6319682226809410 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.3367413915851849 0.7704122919796340 0.6297512900865208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.4429628323981311 0.6712190676848299 0.6320866267013359 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.6721874645790390 0.2220036809391757 0.5668026300155558 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.5486331656880228 0.2139002879074012 0.6284352798454872 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.6668199002784541 0.1015829660735018 0.6287173894679665 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.7755225933031834 0.9984950058909401 0.6311451462168842 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.6733829184272375 0.5589531047106846 0.5658047416254446 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.5508300284708781 0.5502733223640466 0.6320863854934281 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.6622210252296343 0.4406939522968721 0.6297701965820864 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.7830243665103537 0.3373934824422342 0.6294743467302516 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.6700345888448401 0.8924450404760776 0.5688749438641932 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.5536979412723255 0.8827410226168256 0.6317339978137340 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.6678507691560954 0.7699084136981817 0.6302473941020421 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.7743644192905582 0.6615398794861628 0.6291165092932309 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9991536325963885 0.0017365416570973 0.4599059659209112 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2206158246023889 0.1076464425637039 0.4593927195335775 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0044470213715361 0.3389165105918102 0.4591452387010756 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2232991353935266 0.4518179617933037 0.4576463495569144 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.0005202209399310 0.6646061742092376 0.4606801533536297 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2256719978936949 0.7862309191696112 0.4589575584164367 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3404547706806075 0.0075293790434013 0.4572105364155664 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5607860067279586 0.1123028729294871 0.4593548430815511 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3367148653070232 0.3324982293377522 0.4587673916378778 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5536082056726829 0.4482514762775447 0.4588182099583473 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3261390995802112 0.6645321323199909 0.4591745813713327 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5549317445965191 0.7743522534251090 0.4571496287377869 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6736143686842302 0.0020038253566210 0.4581950615767963 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8917904410354782 0.1065913872859760 0.4601338571989991 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6712913427346867 0.3342043194233124 0.4587341930779270 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8951210053909995 0.4475092216743288 0.4608586752202525 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6696517856500162 0.6760643165793092 0.4600684405168894 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8880400361328392 0.7817846340510777 0.4578167648421734 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.8935479045620927 0.9996122785922726 0.5420570414083945 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.1104600135765464 0.1153090063650299 0.5402566006184363 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.8868048065019314 0.3350482030615111 0.5420176852854877 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.1061839845900461 0.4385661609475574 0.5427309800315259 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.8878670304275103 0.6608897764547329 0.5413242820210057 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.1041021229185158 0.7740538036311869 0.5413769270004157 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.2136504597214473 0.9943092975983219 0.5406244031623388 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.4410949321659234 0.1063022281578039 0.5420241635982154 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.2258698886258335 0.3351450382954009 0.5420095877105749 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.4459807502106009 0.4469983391506298 0.5422465297327252 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.2220553468262093 0.6619889234511624 0.5414686706176792 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.4457003520387045 0.7737674136975796 0.5426942049762336 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.5539788460383299 0.0023062261538254 0.5421065542025362 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.7724275356647528 0.1020693652005468 0.5395678268599959 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.5591971926006829 0.3334858510939183 0.5391490172431226 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.7749648683976214 0.4400280147299196 0.5393773169629210 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.5519714137418849 0.6678174967706878 0.5428371498303278 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.7733000222675447 0.7719904856133367 0.5423255943705675 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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