Buckets:

wplf
/

wplf_something

Files

xet

wplf/wplf_something / openmx_scf_soc_abstacking_243 /053 /openmx.dat

wplf

2 months ago

download

raw

25.5 kB

	#
	# 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 0.0017559516561791 0.0043055040874722 0.4052881799425261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1052083308848611 0.2139330254300293 0.4054884392106121 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2219784334726575 0.1128685140169318 0.4045506186835640 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9944895780370862 0.3340631740026346 0.4072090971582408 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1022241181850180 0.5556805392441246 0.4053999591944137 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2208108092605194 0.4430543893887726 0.4046374976863280 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.9982497106377399 0.6583919054965159 0.4065162622554674 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1044279063407890 0.8841127870046727 0.4042469333332463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2213799251606819 0.7792378543426964 0.4051094384243746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3251843473294753 0.9925218922097967 0.4047647706630240 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4405809553596047 0.2134843309469284 0.4046760026679348 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5515546695299417 0.1076187753338408 0.4074652880366390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3316473268767702 0.3301642216268120 0.4071398067164666 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4424686539589749 0.5548640990542620 0.4037345134434014 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5520373425991083 0.4354502912453402 0.4073836241750126 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3314609890820004 0.6595875217996556 0.4058510549020306 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4376846693846582 0.8805634728749979 0.4024321723687844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5568209059426764 0.7749173325520504 0.4054633415105608 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6701679741224875 0.0035025272585186 0.4078451282678540 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7803745728443404 0.2244173585752655 0.4037057908212064 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8856756905863270 0.1141632920161683 0.4052859623778525 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6655743059541737 0.3279567651294559 0.4041758725454281 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7798701318892308 0.5591887624773466 0.4033776611307550 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8794905676355481 0.4347643881638011 0.4040425539250471 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6593503716981454 0.6641890495981541 0.4077973423918446 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7765990378680557 0.8931586713214150 0.4057229991460526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8900495841698991 0.7741353587788183 0.4040001552639751 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.5593019117720917 0.7869016016409647 0.5950015595338022 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.6715604152030398 0.9962691033052147 0.5965588458228698 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.7775357685823358 0.8911125887172395 0.5929452301276109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.5587655983113446 0.1172499543363047 0.5963734252292123 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.6702182180231234 0.3339411621109825 0.5956179390205656 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.7793997184240317 0.2280033246125449 0.5924156821598834 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.5540024332313680 0.4443875800861521 0.5952051046651371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.6697363922173381 0.6702664203307281 0.5944577471864844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.7800556707846436 0.5629659189506453 0.5939985080194472 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.8996944145778153 0.7821022190191151 0.5957365263087759 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.0093733710816688 0.0010379233848355 0.5968733930677951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.1193450337615566 0.8936394672574912 0.5927506487980203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.8993348392354021 0.1182568467868198 0.5928660925108004 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.0002276705880006 0.3373170424467165 0.5951499840364540 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.1127529325085850 0.2232486679570457 0.5947580987132768 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.8955735484387712 0.4464823387534502 0.5936084767652796 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.0097627042708597 0.6726849168590329 0.5940824168972394 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.1139741079835290 0.5623189658991679 0.5945995865951340 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.2324650335480609 0.7824650364848934 0.5932262590234434 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.3453419609514894 0.0072883765213547 0.5940712815375235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.4406009623851003 0.8866758745877640 0.5945174877736258 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.2269657436420595 0.1208052201947406 0.5928451512653350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.3470688314656848 0.3430602837465538 0.5940448192155330 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.4498389655618626 0.2291384372665733 0.5951663766106471 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.2249093977576714 0.4508114775734622 0.5954049440147593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.3452281988779630 0.6755314704943226 0.5957514563171362 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.4559036142058683 0.5627659620896035 0.5950194511397841 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9969812206939860 0.2264478988619436 0.3922702908183027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1112165223713656 0.1097558140381259 0.3946484028262814 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2195308649317878 0.9963825863541571 0.3941118681956358 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.9933993506566166 0.5532614498860884 0.3942751048970461 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1126764888747382 0.4442093871401148 0.3915805632023530 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2224950425744308 0.3379876993886872 0.3939537445839332 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.9926052170120074 0.8856139142794163 0.3945380726317489 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1066565968030752 0.7776794511972308 0.3937457709435861 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2202000244434697 0.6628461494928625 0.3941558666415594 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3320100586350991 0.2243968719564351 0.3942089647300511 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4425008245810728 0.1123348421574056 0.3942665515367095 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5461121330660624 0.9939948699837402 0.3942136729057963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3345681548591315 0.5580813107995175 0.3936616808844977 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4426732993537916 0.4433041919929576 0.3945576997329643 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5495077688192153 0.3244464433147503 0.3917575931061403 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3258557580251277 0.8883992094034726 0.3927114403092497 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4361596657839655 0.7744941852247310 0.3952981549937719 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5590386674883443 0.6696542590492688 0.3951846544396914 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6603078282942970 0.2187216242956229 0.3942389789660088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7789324625660837 0.1086352127761611 0.3926187945710360 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8830742333052106 0.0025405113787608 0.3915840037787801 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6614511817563232 0.5493459336020324 0.3953833887885246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7689289761187121 0.4407005707191868 0.3938009504882596 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8767699026103221 0.3261395761352094 0.3922592472104799 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6657207302071159 0.8820374827085922 0.3925570639349643 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7770778040346166 0.7710836418956769 0.3924890198112743 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8872574394572403 0.6609965541663793 0.3919143107637102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.5600356186377204 0.9999731765053212 0.6052194252674895 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.6786098464539989 0.8972634794137530 0.6059244991877104 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.7814190007113547 0.7867364983481386 0.6075533041542128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.5586442268237366 0.3370731841561876 0.6060679203194020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.6639467210280618 0.2217879608850698 0.6071057495988501 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.7735397508320362 0.1079085987585654 0.6077142183930312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.5631026763240210 0.6756256387632217 0.6045906203767479 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.6754907216877002 0.5627575382913033 0.6078687762185440 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.7801181730791189 0.4458693745286937 0.6064121167396597 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.8983908475327289 0.0094101176090962 0.6051915469100664 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.0006375646225563 0.8888619802345390 0.6074572759723735 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.1177929345652338 0.7791512607564123 0.6067342350699285 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.8943397956214854 0.3420023452923956 0.6061453824733410 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.0009377912617472 0.2210546702806571 0.6061102841591393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.1097959087873397 0.1103281081038713 0.6085289006678167 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.8956344146122328 0.6692019295046335 0.6050489201116318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.0040402834679441 0.5581763526020090 0.6084013084709288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.1106534578978994 0.4423089952638619 0.6071482093036044 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.2236896998927504 0.0079639542191301 0.6063543475336235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.3350060861887914 0.8843776924031925 0.6071208217426297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.4510472420807214 0.7770208887372025 0.6052569440422211 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.2288494718163188 0.3333885026048656 0.6053538536740545 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.3433989282675500 0.2260100371113807 0.6049062755702639 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.4537109310500206 0.1110593244170263 0.6064671175557933 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.2259600188283719 0.6623598857105540 0.6070538482969475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.3466257539157127 0.5639437623327105 0.6079692084627858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.4481932705017632 0.4409905062732069 0.6076735733951183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1044603940230939 0.2150929242538056 0.4321703361248335 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.9904978287383461 0.2137755221012564 0.3730894956968591 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1036831805176197 0.1042804043307060 0.3716935161819001 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2260747298069715 0.0006553037302998 0.3722625931160886 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1004479953781454 0.5510152711379231 0.4333033655559555 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.9939956476727799 0.5594994560349866 0.3701184036549684 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1021712938049210 0.4396731769028251 0.3704613846320961 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2160831016427646 0.3321602984854160 0.3693548584338598 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1086321759449548 0.8854684566654933 0.4344678642307562 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9848235849924549 0.8817028394334488 0.3699876280692935 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1072110240624738 0.7671076687265774 0.3722802490476470 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2180040064912982 0.6655557491349005 0.3728269785678963 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4439431140202239 0.2228476274960176 0.4358143820460031 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3317921068048292 0.2271613967037300 0.3694941701788572 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4414497162991319 0.1100576089696264 0.3719368544157566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5529918487931874 0.9972239162127453 0.3725023091448911 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4334867445299779 0.5507972525653453 0.4329073656787147 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3302494441471575 0.5524671628375967 0.3726265540463995 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4383070811463016 0.4384455540343260 0.3724778897618304 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5570890856593468 0.3354542416285553 0.3728282155768916 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4371318140711495 0.8914041348901183 0.4347903950772352 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3245198246575359 0.8809509138884410 0.3713826294760703 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4325975135792179 0.7657625931958020 0.3712771675562319 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5537781779140238 0.6670313592744250 0.3723090231260208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7804306537346761 0.2252642880859839 0.4338925572160549 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6674902068774399 0.2253397001455792 0.3702163509302843 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7691335222300334 0.1092658262400554 0.3729355479867045 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8874907785971684 0.9982593724669638 0.3696090273133051 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7763494920957904 0.5533398418678914 0.4343598359762957 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6656892408082922 0.5596955933863488 0.3710425896880992 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7695173738287473 0.4351173436707828 0.3711666566549908 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8883573260767164 0.3283285496958580 0.3707700123028168 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7763857182429302 0.8901602130935092 0.4355958006361414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6650040380798181 0.8918755890869940 0.3725649917826533 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7699809640387293 0.7710725695689579 0.3718585066954365 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8907549462265412 0.6729411628365459 0.3708548624895837 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.6741483783317200 0.9976121778591146 0.5669136209324069 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.5520407861986957 0.0007152283993434 0.6287114775794164 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.6714920038824991 0.8868020471961399 0.6299479127730728 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.7816669130452354 0.7869179349684369 0.6297953273915111 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.6645979676922711 0.3320545276645240 0.5643286537601949 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.5616030144137137 0.3421140869935638 0.6292554891531577 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.6628924565341728 0.2147664647915022 0.6291980287553723 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.7838520468365480 0.1184927271431641 0.6270758988987278 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.6714926548016661 0.6644750860993250 0.5679085029339904 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.5542732852059082 0.6624044139321763 0.6300200638076865 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.6756416910326374 0.5574138354537335 0.6302219841948223 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.7864716148918974 0.4487655123537701 0.6302271524559800 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.9999089926869345 0.0058747042487008 0.5650729191401008 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.8947061293865018 0.0020529049798760 0.6301253184142198 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.9982109751845156 0.8830227500480489 0.6306036069087526 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.1227213315625297 0.7869670792700095 0.6268658521207018 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.0101167646225894 0.3406467929486254 0.5645207926418084 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.8885537202878326 0.3356754127391272 0.6282923492803338 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.0050651850312795 0.2187374485584354 0.6293631368039962 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.1205332270292412 0.1219459491122079 0.6294791873938614 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.0046025269937995 0.6636654306386494 0.5642632397021186 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.8953365006898224 0.6700178216436657 0.6289887346464980 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.0082753988087883 0.5520669661737946 0.6301818311431147 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.1110556575422246 0.4471789876817208 0.6286598650681728 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.3391725355727022 0.0044511816840365 0.5674307230608249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.2178912450879061 0.9997000488542709 0.6293483401835567 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.3324863065161578 0.8834462506873780 0.6288953073382229 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.4502323134319849 0.7837770142808861 0.6299204053941884 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.3391003045826375 0.3425933435239900 0.5678386178524042 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.2227001352114528 0.3375308330570876 0.6275912425668758 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.3462241505365528 0.2287874940506847 0.6298426873080283 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.4472285503712438 0.1170239057986883 0.6275155433836659 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.3343979032232047 0.6729654875260782 0.5647758801240945 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.2175979040086993 0.6663297010581903 0.6283913213058827 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.3412690929751842 0.5485664741222221 0.6267414088898691 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.4476239940033139 0.4475158364940385 0.6302117554965112 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9971924369743345 0.0019060855934085 0.4587477798388838 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2119449902212180 0.1022228059431526 0.4599106570835982 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.9984578019466055 0.3365003317343457 0.4607634667666805 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2238326721696101 0.4414719606453734 0.4594380448049288 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9943174576097745 0.6654453734871318 0.4600152277579190 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2160998042636371 0.7816818763799148 0.4591811930446715 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3260154419044404 0.0004901672945212 0.4598279445782606 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5492536148412289 0.1145035673048867 0.4604651362962333 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3325978563609238 0.3350362343220200 0.4602794351063262 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5470190121162511 0.4406088984746684 0.4602202945510283 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3286324589824977 0.6654634728087954 0.4592150175405151 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5457994229532692 0.7717193233477057 0.4622510919924463 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6703832573669900 0.0035706084904669 0.4591534590406716 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8875002146325954 0.1079431404706864 0.4595969734172585 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6661097759189131 0.3352762823205301 0.4613300433613303 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8830139019355718 0.4468583604222975 0.4595363479663718 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6651279081392919 0.6601114477750161 0.4594883408006528 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8894622306965171 0.7738140447514332 0.4595836702097811 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.5532938912113987 0.7774012283922810 0.5399377594116349 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.7812353114105484 0.8952239395657197 0.5408280904977392 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.5629951478968812 0.1097364138883035 0.5378917623271409 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.7809585711875848 0.2275271794271156 0.5375720826628182 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.5549495815122450 0.4419090855930827 0.5410690475337516 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.7749137899241796 0.5555146610993914 0.5409301188078282 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.8933827327355023 0.7839676389525823 0.5392573488851347 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.1191914384891145 0.8892617085489291 0.5389209040903599 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.8914960963701464 0.1198537248345489 0.5393704163969653 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.1155567796069076 0.2260298028337357 0.5388062788027025 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.8931398197998974 0.4504975606453562 0.5401690354903405 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.1086290923144582 0.5522228287308735 0.5403258502958789 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.2177287096123430 0.7737551996009093 0.5399121508812503 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.4467244188072606 0.8868027191505788 0.5410477742329665 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.2299083899557713 0.1177446299282017 0.5383423838803832 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.4477264234518609 0.2279770240777525 0.5377315461189550 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.2318988805116416 0.4498715721308526 0.5383872796509340 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.4546167732586457 0.5617834964061361 0.5380784317725612 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 ##

Xet Storage Details

Size:: 25.5 kB
Xet hash:: 2ef3dfda30ac0b2961da558ae865dcff472c16bbc5e90278de6a7b55a7f597a1

Xet efficiently stores files, intelligently splitting them into unique chunks and accelerating uploads and downloads. More info.