Buckets:

wplf
/

wplf_something

Files

xet

wplf/wplf_something / openmx_scf_soc_abstacking_243 /079 /openmx.dat

wplf

about 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 0.0010050106724824 0.9902973498395231 0.4035866476435678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	2 Si 0.1125928824313162 0.2241911016013932 0.4022579298053882 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	3 Si 0.2174198016040495 0.1031477937107140 0.4065260146149963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	4 Si 0.9941689187695820 0.3247932889786810 0.4057336801456247 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	5 Si 0.1202151731434812 0.5565228618906706 0.4027707911270109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	6 Si 0.2211628448759031 0.4379346706321881 0.4049357331569158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	7 Si 0.0057833474091876 0.6652727205778347 0.4035199085199187 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	8 Si 0.1051567106806195 0.8791893382879952 0.4035694760394513 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	9 Si 0.2215270597711172 0.7797104253629484 0.4044801162038572 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	10 Si 0.3336069337349348 0.9962943785520540 0.4045279835763140 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	11 Si 0.4466171665432028 0.2176908625373422 0.4015516439731507 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	12 Si 0.5546122228875889 0.1034076173987144 0.4066144808272183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	13 Si 0.3291596444212564 0.3241351110032626 0.4044787940390899 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	14 Si 0.4438356803346293 0.5577409390737668 0.4054446021037204 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	15 Si 0.5535725957371702 0.4366862944557286 0.4048385760214374 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	16 Si 0.3314668096363064 0.6669665557244244 0.4032109112646989 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	17 Si 0.4444929247205998 0.8794533658785501 0.4029091323280906 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	18 Si 0.5574819583186803 0.7682452250747265 0.4063521936350858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	19 Si 0.6743451380666159 0.0015445360403729 0.4064394838000729 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	20 Si 0.7808661468913293 0.2174722850134676 0.4040203837405202 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	21 Si 0.8919212400312276 0.1083849875262004 0.4038616247688372 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	22 Si 0.6701205925189714 0.3362539280487742 0.4069913717828026 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	23 Si 0.7709069602292120 0.5461699637372085 0.4036286311770131 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	24 Si 0.8957402912227552 0.4409078634938202 0.4041428008427781 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	25 Si 0.6638431084958143 0.6622940017352197 0.4049074432319748 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	26 Si 0.7829430093694334 0.8905856070389648 0.4027008553891654 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	27 Si 0.8892244052361555 0.7794692305086328 0.4032076866665896 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	28 Si 0.9979237456145515 0.4445926977583427 0.5964806771202117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	29 Si 0.1060507897466955 0.6699199917494674 0.5961558145666973 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	30 Si 0.2271928846477604 0.5597745114585477 0.5959820683491579 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	31 Si 0.0056661504148058 0.7838381179477364 0.5964403470776430 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	32 Si 0.1079772880087620 0.0056215049531259 0.5979183457895312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	33 Si 0.2187469406694485 0.8877419115750588 0.5954280270167723 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	34 Si 0.9931342161128993 0.1125571739186340 0.5962613461863615 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	35 Si 0.1156030533214544 0.3393957657380246 0.5952488976785649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	36 Si 0.2252073829499851 0.2253814666502692 0.5940844445899048 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	37 Si 0.3343399178026760 0.4488193031977908 0.5957701649707264 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	38 Si 0.4386392705194601 0.6638928067969113 0.5949439464856272 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	39 Si 0.5510289835130933 0.5593642655814506 0.5962825378003755 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	40 Si 0.3250095187144336 0.7780476240091917 0.5967005149802981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	41 Si 0.4433086307658265 0.0003754639223589 0.5959727047950828 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	42 Si 0.5552384182925363 0.8978156654808646 0.5943209965333989 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	43 Si 0.3390201901509755 0.1192228656383133 0.5931075771465576 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	44 Si 0.4482596205857810 0.3359977943607343 0.5950014093869034 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	45 Si 0.5479104617734637 0.2191755532284896 0.5934198363682249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	46 Si 0.6674645829355416 0.4488680394199921 0.5965861504180345 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	47 Si 0.7779299825932112 0.6649500915208222 0.5965358678036705 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	48 Si 0.8897670123855717 0.5540891738312655 0.5929317716210523 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	49 Si 0.6652045777255285 0.7878915539502517 0.5940131453641215 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	50 Si 0.7699084637215621 0.9996048661528165 0.5951875498576699 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	51 Si 0.8912896664774651 0.8925037988992585 0.5963317029794175 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	52 Si 0.6605598947287449 0.1092946187022565 0.5956377526855932 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	53 Si 0.7725981738345424 0.3343554998587642 0.5984443638127239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	54 Si 0.8913378646441066 0.2236972697692845 0.5929439162029844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	55 C 0.9965230171869029 0.2172628096868447 0.3937870404240086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	56 C 0.1147501105797478 0.1033587567204240 0.3944520813846518 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	57 C 0.2322984725549073 0.0042444882062596 0.3924429617229901 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	58 C 0.0045434715614986 0.5492495549911711 0.3907895850426488 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	59 C 0.1164374129328483 0.4444052815176442 0.3926721897420927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	60 C 0.2210919391275971 0.3340706012411888 0.3919281654037342 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	61 C 0.0030683197742375 0.8811484672983834 0.3918769569967854 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	62 C 0.1097702569296178 0.7682818617419659 0.3931173541359294 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	63 C 0.2274273502872437 0.6634139368856353 0.3921864774210115 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	64 C 0.3344928427403520 0.2151618929274199 0.3928933303588341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	65 C 0.4548141613394692 0.1126622176970441 0.3922935826355772 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	66 C 0.5581378977533604 0.0033604992891375 0.3924030982826878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	67 C 0.3336966250075655 0.5552251694544168 0.3919242561455012 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	68 C 0.4479194033446344 0.4355521504937480 0.3944468062236480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	69 C 0.5575608877375433 0.3247523358141650 0.3946955148693388 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	70 C 0.3346910794955421 0.8885080769836043 0.3934533382960724 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	71 C 0.4438251017140893 0.7719216237101806 0.3923838678335491 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	72 C 0.5564535785404774 0.6625677591575867 0.3942360786213950 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	73 C 0.6735825127835297 0.2190420756240573 0.3918543918561464 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	74 C 0.7817570770493623 0.1020045560527925 0.3925770603645515 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	75 C 0.8975163904702627 0.9997011027574454 0.3918184814941820 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	76 C 0.6704201831684549 0.5538751282958398 0.3937950043983585 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	77 C 0.7820464195642594 0.4356758951769718 0.3911904779949891 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	78 C 0.8937728801192708 0.3373076258532755 0.3912501559582722 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	79 C 0.6729034264884176 0.8874995881557973 0.3927510097800416 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	80 C 0.7758771744338030 0.7780061298593210 0.3928039481425044 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	81 C 0.8887241953283443 0.6579601414174604 0.3908152359854560 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	82 C 0.0057835263253748 0.6738584536459541 0.6066938990689216 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	83 C 0.1106916978925898 0.5519086276826948 0.6076335447818074 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	84 C 0.2229185817400308 0.4537108337463372 0.6057564560316113 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	85 C 0.9939900387116056 0.0074761545738295 0.6059436253453709 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	86 C 0.1160334691845313 0.8968991189118323 0.6089856885007005 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	87 C 0.2181820031649208 0.7835012455449857 0.6066557782889275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	88 C 0.0026606667646975 0.3432962563028907 0.6092179912445921 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	89 C 0.1047699319537696 0.2266188473151555 0.6063715467462615 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	90 C 0.2283575550751135 0.1202495708170818 0.6053141120941781 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	91 C 0.3358661430277844 0.6721619210407155 0.6071778874470768 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	92 C 0.4360560106941384 0.5521456933914157 0.6073236762901437 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	93 C 0.5523601279154978 0.4528725937231521 0.6074608758272954 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	94 C 0.3251027650248402 0.0006877384062354 0.6062489671481220 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	95 C 0.4472114948022203 0.8948442095363451 0.6090083938141270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	96 C 0.5539180662481261 0.7824197968407397 0.6089804148772633 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	97 C 0.3320198391914644 0.3400126676965930 0.6052907565682265 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	98 C 0.4410384027118173 0.2202968219847964 0.6060465484107780 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	99 C 0.5513614282458961 0.1091054516245505 0.6052504379038447 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	100 C 0.6699981031966808 0.6747345083328424 0.6080520372887462 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	101 C 0.7709501380060172 0.5577952909254552 0.6062354736545020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	102 C 0.8912043742041063 0.4529209901405652 0.6062162526986559 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	103 C 0.6635128575083984 0.9974159170678589 0.6083549600404623 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	104 C 0.7833682747302994 0.8941372923472991 0.6068974075740049 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	105 C 0.8874423819451817 0.7840688189184877 0.6064538763123254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	106 C 0.6714594009639865 0.3424359891176727 0.6066508942455114 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	107 C 0.7776616566474671 0.2311653763428606 0.6084376054561410 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	108 C 0.8824548512197256 0.1141106741098343 0.6060774374136809 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
	109 H 0.1088750947463922 0.2163021811415402 0.4329925914343795 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	110 H 0.0031169944806082 0.2240947652170205 0.3692275099266615 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	111 H 0.1104808390079528 0.1103540959762188 0.3715073649824722 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	112 H 0.2321091358418943 0.0054801404996538 0.3723147083545325 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	113 H 0.1109483523084889 0.5453201631288415 0.4334274304664332 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	114 H 0.0023136951432818 0.5586248589800761 0.3703511668597160 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	115 H 0.1112344408486495 0.4384800070456618 0.3704722856604396 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	116 H 0.2342742940884101 0.3392499563458453 0.3723060107708079 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	117 H 0.1126313336629575 0.8858526047843890 0.4351355163194763 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	118 H 0.9912561082176673 0.8802029203445265 0.3689548083902273 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	119 H 0.1189534088724862 0.7730867743687534 0.3696428384443928 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	120 H 0.2200793625652442 0.6614387127582134 0.3691863176008717 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	121 H 0.4420263224002762 0.2223412338576196 0.4320834297145407 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	122 H 0.3302977268434590 0.2192296368637686 0.3718105160372341 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	123 H 0.4487278407557772 0.1080348654757752 0.3710004963301774 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	124 H 0.5622420005783024 0.9997081173791503 0.3696456346879325 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	125 H 0.4464290660917773 0.5593574941077418 0.4349268229062975 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	126 H 0.3254349346533998 0.5509085264696826 0.3700075779006892 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	127 H 0.4430671254661770 0.4414861093253890 0.3709277060485504 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	128 H 0.5550247946171061 0.3317786542323249 0.3693639484954713 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	129 H 0.4477249342516244 0.8843858533403763 0.4352417257188092 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	130 H 0.3336549609683975 0.8791784696819220 0.3715304720427825 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	131 H 0.4444803355866149 0.7779636255001908 0.3706144821312824 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	132 H 0.5597230711811214 0.6733288693611886 0.3700796796092700 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	133 H 0.7737708930776780 0.2179577831584203 0.4334169880516364 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	134 H 0.6694633575643721 0.2208941320996010 0.3706538274665516 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	135 H 0.7859087407400475 0.1115658704689584 0.3724896634057221 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	136 H 0.8962263425027187 0.9934880017843651 0.3691490450285617 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	137 H 0.7877285400232911 0.5579501891551817 0.4318298146379653 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	138 H 0.6638074596675109 0.5455651418065618 0.3720532550267611 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	139 H 0.7880910970753575 0.4429133531610679 0.3688017123064907 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	140 H 0.8958822462605193 0.3324774849926744 0.3725463010637284 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	141 H 0.7862640935032948 0.8879250280559339 0.4350980320497883 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	142 H 0.6629087599159726 0.8899414888674493 0.3717970165933827 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	143 H 0.7729593471705375 0.7698264321486179 0.3693573299231152 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	144 H 0.8942960219686574 0.6631768667057226 0.3692673390066346 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	145 H 0.1111441814908646 0.6707667035586121 0.5672672089171711 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	146 H 0.9935974075296127 0.6684479243687730 0.6311645550387212 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	147 H 0.1075317792941412 0.5539402219663495 0.6302746538438309 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	148 H 0.2188667698761750 0.4502206870436586 0.6295537592053551 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	149 H 0.1181184069435366 0.0085361804917576 0.5677085821894116 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	150 H 0.9977316314458130 0.0025232402503359 0.6281513805155919 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	151 H 0.1077867588283336 0.8918649318408661 0.6291430873979751 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	152 H 0.2322041216097731 0.7892075291309009 0.6278694549962061 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	153 H 0.1090211892662619 0.3342634707966666 0.5683574830651611 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	154 H 0.9881165458148928 0.3332272077508866 0.6295926568477170 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	155 H 0.1152139208050714 0.2245088404034162 0.6277231047434458 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	156 H 0.2185304450500703 0.1116520717896659 0.6288426149824258 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	157 H 0.4422007227732654 0.6757478926450748 0.5657168410009156 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	158 H 0.3351973491268221 0.6757049014453340 0.6281891838139334 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	159 H 0.4458293933680312 0.5582480623081548 0.6310947740088240 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	160 H 0.5546905197740449 0.4546505427856304 0.6303813429190187 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	161 H 0.4415718522823817 0.9992591831813643 0.5660818195934847 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	162 H 0.3337084371596799 0.0101316608988665 0.6294357280448425 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	163 H 0.4385853150856711 0.8884423660308393 0.6290928999263549 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	164 H 0.5553006280462854 0.7797636900017572 0.6291919000344545 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	165 H 0.4447629775427589 0.3431019943042511 0.5662258539622936 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	166 H 0.3223564679909741 0.3307611693464745 0.6300526664801370 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	167 H 0.4423258165530530 0.2265674655895039 0.6304326667108253 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	168 H 0.5547507037988870 0.1234299137400496 0.6280963681271695 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	169 H 0.7746901221371230 0.6755369164809601 0.5669123216469213 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	170 H 0.6590674075316600 0.6629228745670329 0.6310848471379434 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	171 H 0.7833952901068343 0.5578924154214697 0.6291894327442487 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	172 H 0.8920630426469056 0.4550713855549930 0.6311459662984106 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	173 H 0.7770811159619421 0.0029457428529303 0.5669108824541920 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	174 H 0.6642203332575344 0.0024746049956656 0.6312842487586139 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	175 H 0.7750406696163502 0.8841317162924845 0.6303881930362032 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	176 H 0.8959188243652207 0.7830606440154756 0.6296925416067956 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	177 H 0.7816511897663377 0.3430030749397242 0.5656658329663108 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	178 H 0.6528820992605995 0.3305561645583225 0.6308169713990806 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	179 H 0.7807150318350704 0.2265499788595128 0.6285594490575939 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	180 H 0.8857266541484760 0.1158913087402337 0.6281140395831850 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
	181 Bi 0.9983395122291653 0.0007392557467384 0.4591788692653945 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	182 Bi 0.2294240672301284 0.1070639796794891 0.4593626578103340 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	183 Bi 0.0019591223086321 0.3299171734862194 0.4604781469524838 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	184 Bi 0.2309325574416839 0.4439751591381040 0.4616022152934122 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	185 Bi 0.9960241407886241 0.6607768803974465 0.4618952265617026 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	186 Bi 0.2258678692580498 0.7708903742178523 0.4594093217394527 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	187 Bi 0.3389631229062847 0.9953274761725722 0.4608663742407925 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	188 Bi 0.5620968896265910 0.1081389900905136 0.4594106500224022 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	189 Bi 0.3340958665811006 0.3256199130934776 0.4588170160009294 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	190 Bi 0.5594608066789613 0.4381802069782457 0.4615421458174717 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	191 Bi 0.3352525167408340 0.6676442540750145 0.4593137779162212 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	192 Bi 0.5584919311528951 0.7738123731757983 0.4595618304370076 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	193 Bi 0.6743894843762525 0.9970540053282684 0.4597788215698494 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	194 Bi 0.8915046160318983 0.1007951563858179 0.4615065717084343 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	195 Bi 0.6758508225686843 0.3351118937869362 0.4607385790479382 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	196 Bi 0.8892436395656167 0.4366936109836242 0.4608135466352058 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	197 Bi 0.6729619265989992 0.6667875887707286 0.4582781073907102 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	198 Bi 0.8913672387807201 0.7742978511539890 0.4584131941400069 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	199 Bi 0.0028044759147176 0.4448044182960466 0.5389008854366941 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	200 Bi 0.2184587080417600 0.5602301067829736 0.5389225464341724 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	201 Bi 0.9972688653721091 0.7742681264918662 0.5396587936713952 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	202 Bi 0.2194206239536591 0.8909975628019119 0.5398308431168115 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	203 Bi 0.9977302506806667 0.1116727544738831 0.5415014801018733 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	204 Bi 0.2201936074859202 0.2213530093573775 0.5407613557668661 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	205 Bi 0.3304934083607727 0.4504229484892461 0.5397942243533598 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	206 Bi 0.5552091201523097 0.5556016820082134 0.5408971177014420 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	207 Bi 0.3282037316352998 0.7764558989439143 0.5404246323065656 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	208 Bi 0.5600676042453443 0.8935624583017840 0.5419431062860225 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	209 Bi 0.3310110618957353 0.1128401359478727 0.5408722172179230 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	210 Bi 0.5573443699172340 0.2320752551804187 0.5390949885094675 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	211 Bi 0.6601853398160468 0.4488445086162768 0.5381977231767823 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	212 Bi 0.8890452604436266 0.5537208774287620 0.5414387657555471 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	213 Bi 0.6724830113961126 0.7844456054946187 0.5412879385809474 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	214 Bi 0.8916320822879528 0.8894391309074546 0.5397727639482706 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	215 Bi 0.6686519020852205 0.1188234440537926 0.5404995799268550 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
	216 Bi 0.8787016984924798 0.2203190671817205 0.5400924273374573 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:: 758ef702608cace89e8e436a4a4a6fcd1056ee0cd06fe3ad64115af20eac46bb

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