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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 0.9946791570652247 0.9928466495651816 0.4029579519655978 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1105041584423573 0.2173694361425053 0.4012582372440322 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2150072895835216 0.1122027040278641 0.4011396385674375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9891230271578438 0.3280826828420046 0.4009864030906704 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1031864306269777 0.5519220052604241 0.3987718920157586 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2207075999161159 0.4389878923861384 0.4001442439562380 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9972246348135552 0.6696480167311070 0.4003073959376212 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1005197948733079 0.8835855243078785 0.4019439631785671 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2118679882528063 0.7706380793435775 0.4014836936741180 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3213057096918015 0.9932481125847633 0.4035299428922902 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4387957712070751 0.2190164213329976 0.4013029781378752 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5580200504964942 0.1113906362982996 0.4027364801292426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3233657347656045 0.3237299911822871 0.4010563566844645 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4359089206128907 0.5566512264137011 0.3998085045218226 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5555188755198116 0.4458050419945741 0.4011942959094147 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3288446157498242 0.6626276626616233 0.4001905487968607 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4438506333407554 0.8929215757811256 0.4018833758031448 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5514139412321984 0.7791165242191050 0.4018797173705864 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6590951457260387 0.9986325749883493 0.4026295987099603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7719690054557061 0.2148881981381086 0.4005331319602033 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8783041402952307 0.1080389830442908 0.4004135613424480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6660530281000124 0.3314476415159355 0.4004532787091186 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7704774986911438 0.5508336096416377 0.3986358727017609 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8867710488601099 0.4445459499725347 0.4028097790063883 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6679870343174156 0.6636033759069235 0.4007741023434904 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7762894269627314 0.8837623956393329 0.4006333285659672 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8886210685036706 0.7810879670715769 0.4003805293825904 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.7897938888860878 0.3419121366216836 0.5962680437465058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.8890991295469515 0.5582679163673877 0.6003316933704571 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.0033829839039164 0.4444565567867568 0.5973342735355556 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.7822870881652549 0.6688861813331440 0.6002407471356797 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.8933101431220154 0.8877459819993105 0.5989492783878275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.9980332469087747 0.7783850017392507 0.5985517006968069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.7769057103825023 0.9992050701236385 0.5971685845965998 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.8937270965336354 0.2314208058576809 0.6006292777540053 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.9988953182440865 0.1125742025363823 0.5995496827501489 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.1143884796295420 0.3404252277373659 0.5964412406433852 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.2313927694776834 0.5643650792777042 0.5983589959171333 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.3357484880605855 0.4494534275753079 0.5989534544000019 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.1144426681088738 0.6632538797517634 0.5977386495113254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.2203489404644857 0.8877192030262511 0.5991613238604756 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.3383176672405053 0.7760971827031432 0.5976078944181216 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.1101744907966600 0.0035140511938748 0.5963167179278317 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.2340073049080548 0.2307199233752694 0.6003064108374443 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.3310630070437796 0.1072953547456365 0.5972213144663716 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.4428705097174710 0.3301388383568368 0.5988236690506425 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.5571764529140361 0.5562421367103351 0.5984284598477687 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.6764372829299730 0.4488025689031804 0.5992413676895956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.4541480428790440 0.6697419263795672 0.5990743947631294 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.5610668226580084 0.8924446685292979 0.6014155152423093 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.6729337141513183 0.7799136888929814 0.5996343445286587 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.4459495582857782 0.0075572784455490 0.5992661937033309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.5603019214563092 0.2258622490190442 0.6012468135801421 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.6683594274329370 0.1117802860170943 0.6001286139251001 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9964686231863870 0.2215850635297124 0.3900567805859987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1101482349433482 0.1049529722964855 0.3878717749535927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2199193882911992 0.9938575539347512 0.3883141123356165 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0010283270298661 0.5527972958011838 0.3905230355757954 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1107791308872963 0.4456857502575956 0.3890690760865175 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2193387681506152 0.3355240945765475 0.3882834147269377 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9966577292380310 0.8847145322279952 0.3897275040218202 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1076621127085161 0.7745364922456984 0.3905543587790916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2161519512632048 0.6645418829542956 0.3889236394774467 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3323317632226598 0.2190442212967535 0.3900718836247894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4455422781911040 0.1091039161269781 0.3911934513984202 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5560079943480549 0.0001100407652071 0.3910111996210234 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3325140342343135 0.5589934541523248 0.3913442449901243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4397614624053860 0.4464169248194067 0.3903271131681382 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5509215106557718 0.3250340358324419 0.3883556888100780 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3336710122414659 0.8849776379768113 0.3901142641236804 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4445710112707437 0.7778193597952203 0.3907242980039046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5523163148169435 0.6577855040166815 0.3899125811039604 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6554570590524071 0.2172620792868454 0.3878993050272163 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7814198097924887 0.1136074559883064 0.3878093816123347 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8802111328263080 0.9995960117453062 0.3887659102691963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6588851836004487 0.5567824152666946 0.3883259241007807 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7821700163371608 0.4479159825967498 0.3911568626980347 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8928082426287617 0.3376784643201811 0.3877747177923898 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6528523918705611 0.8794089059968113 0.3874548942873614 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7707923649437496 0.7800367486975842 0.3899692728168552 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8848188260545425 0.6647265602187128 0.3879550268707513 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.7811998965695254 0.5632814352052544 0.6105439096073123 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.8865510642584102 0.4437830803377395 0.6090118437221022 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.0026886664738013 0.3319323131872101 0.6107526769236297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.7869771185298716 0.8954864302577465 0.6109760286831709 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.8969918845265885 0.7762277699960115 0.6109823436354554 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.9994012339019249 0.6686225967390198 0.6104863046313241 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.7881314610689644 0.2268506503024340 0.6115087511633621 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.8974137345908831 0.1096042207717481 0.6090429396554770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.9982736270250806 0.9971946057412251 0.6116113328150452 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.1205385576762542 0.5574300285932103 0.6088146783563496 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.2309850077474995 0.4515539822374158 0.6110550557771375 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.3319002371631222 0.3333096062556170 0.6095317229498650 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.1169581517793636 0.8894343749754370 0.6092424900319653 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.2247305560126996 0.7735387561076078 0.6122495587847746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.3365357086723993 0.6702539488480871 0.6098079897985249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.1173727421624615 0.2239367594529520 0.6108650324248743 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.2329608132459294 0.1182687652274790 0.6107939518564032 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.3387819601871185 0.0072974326073464 0.6099872128554070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.4483735779030909 0.5537046417272422 0.6090431088351784 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.5590139077463467 0.4432046613591579 0.6102986329439690 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.6719095833415534 0.3406578739369405 0.6124860068547314 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.4494919961703174 0.8950041294132933 0.6106833466953741 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.5657956963443574 0.7811532074614636 0.6106896418227894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.6652872412424670 0.6658807455922611 0.6106227627690324 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.4475156138852082 0.2241706321027349 0.6117308239243582 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.5624544539287292 0.1159775719197508 0.6102042153435390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.6698737167273796 0.9996158440783399 0.6091633700688439 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1043367452444578 0.2163989813182204 0.4308362506307561 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9846359336293923 0.2161781058144228 0.3685936805529358 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1000362441361507 0.1018382740485612 0.3671512093234413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2259050505150248 0.0071457876902411 0.3690316588596245 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1075621115287101 0.5507756694457652 0.4311528329587429 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9905688482824547 0.5506734239310674 0.3687042161742948 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1065849887156691 0.4344172832504177 0.3685956168864488 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2193690831963021 0.3405177695214867 0.3665659280647041 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1049332691682170 0.8802942061763058 0.4290144147939643 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9980656400297382 0.8875603203159050 0.3681395473045828 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1079170565085738 0.7764275991264868 0.3685092597050689 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2223959695117935 0.6718756977364844 0.3656385604431019 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4329477728121494 0.2169031942879403 0.4287998448149149 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3312877727670749 0.2229353048600172 0.3688794494635595 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4388972493752173 0.1084280646481556 0.3655936477452887 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5501865010913042 0.9936544505550828 0.3670773548842423 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4395176643634944 0.5591523459340468 0.4314408170474535 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 129 H 0.4465887420001898 0.8911246084605698 0.4311687078479124 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3203520286105037 0.8858039002464189 0.3685156171577799 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4395336272618025 0.7713406774116947 0.3684528830890237 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 137 H 0.7703936677374833 0.5478784737151292 0.4305955852705484 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6579916362225591 0.5495548588727769 0.3658397889728481 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7701065493569437 0.4394962334598905 0.3686410941917932 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 141 H 0.7771900032457183 0.8891154564745886 0.4283740853206413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 143 H 0.7769958778525066 0.7782885171229645 0.3662616536574388 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8892673688777974 0.6730923502352087 0.3685265813194356 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.8987998510030518 0.5623043517904801 0.5701857376675538 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.7814241810602053 0.5556031467862832 0.6318703070752248 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 149 H 0.8911761166566085 0.8985937903712932 0.5712594048882009 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.7786253332349214 0.8887096633774835 0.6330531337877997 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.8913943043039146 0.7811905567769460 0.6339601123992642 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.0105849127113090 0.6758998218592688 0.6343707038261795 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.8859953030273322 0.2191033381312348 0.5690232426028277 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.7780334854899519 0.2217550945315277 0.6310331085605664 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.8936342088146141 0.1145903206626436 0.6321326957701866 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.0081903255437375 0.0030200577320207 0.6320175477252464 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.2287007180439135 0.5583035927352810 0.5686433832489356 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.1089781824236452 0.5605687986584400 0.6329163525210624 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.2239348884529589 0.4451552426027654 0.6315149355352812 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.3374314764738874 0.3332810254900467 0.6346318308568487 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.2254703874997545 0.8851540774289233 0.5699377408987748 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.1122382348893821 0.8873467256541875 0.6324360972227802 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.2285523689449283 0.7756230083230899 0.6317545553980812 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.3411653230307624 0.6664728187648897 0.6321437206507624 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.2195136902995424 0.2220756630872799 0.5689047477861631 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.1135497949700673 0.2294465463853130 0.6337320791829986 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.2273743680762692 0.1056899568964165 0.6329772038189929 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.3401267669759624 0.0070399533989881 0.6313319735597420 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.5674788362502921 0.5618756702153735 0.5711053864346874 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.4481951205510081 0.5647868827238552 0.6335136420931587 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.5626429987228830 0.4458197336208642 0.6329676223416126 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.6726626749458664 0.3340952436417574 0.6343130504610586 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.5518894350469482 0.8849073928515400 0.5701859942518708 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.4469195608809977 0.8853059632157159 0.6316738262549566 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.5603696731441443 0.7720207990277803 0.6337762484470804 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.6700625487557093 0.6703733478200213 0.6342194667323934 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.5564266287954359 0.2182796062554486 0.5697571074292199 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.4388591007631444 0.2194927364459112 0.6341888810964198 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.5672087492340053 0.1174555124523855 0.6334769747789789 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.6694637738288730 0.0015387119311097 0.6344575892787813 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9971154528913088 0.9904387899502043 0.4578074840133475 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2203677418130607 0.1056251517516457 0.4550619999095062 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9911749780813108 0.3258115736434674 0.4576250347097028 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2168443373837568 0.4423170925801305 0.4583527840375582 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0004107556993333 0.6625737450111603 0.4550751026820317 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2194391031929595 0.7810764040342649 0.4562053707283573 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3283950874851231 0.9996565366163487 0.4546920622266717 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5465292834136418 0.1075619005017458 0.4558900044188857 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3330911551639418 0.3291605598316122 0.4561255131579084 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5450153175555886 0.4388456988683944 0.4553638414439268 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3318250982170585 0.6689047773760826 0.4554898478504774 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5536950967063946 0.7706251680059699 0.4565247257893322 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6661732590231845 0.0007032182008066 0.4581091674517607 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8836095320148480 0.1083714266824910 0.4556016447794771 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6578186047156405 0.3298705366390363 0.4556937131915089 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8857361357673660 0.4467678565503698 0.4554988864251487 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6599825458860137 0.6684830709520149 0.4583091392485890 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8841196205997703 0.7751304948011815 0.4558992792426615 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.7842697598134476 0.3325128834308204 0.5433599344089735 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.9979359228535234 0.4414449173389687 0.5432131681903788 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.7782514480515184 0.6701327282736861 0.5453846217947868 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.0091723636280209 0.7829485774143051 0.5438453416054807 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.7795799882519584 0.9966017294128633 0.5449530179282960 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.0056868278002465 0.1108569240203641 0.5438646792428208 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.1134588012947438 0.3298189471087182 0.5449725423786567 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.3368642283813701 0.4461301071859426 0.5423650409516294 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.1131845920724672 0.6731635427776755 0.5429555613532107 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.3313533786608728 0.7750665261428237 0.5442080027476183 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.1101960305194981 0.0011096302944796 0.5451766961490897 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.3365307276282507 0.1200183327146269 0.5414847581468425 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.4487109660969709 0.3324212046456804 0.5452772781168116 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.6708070812326548 0.4462915530035266 0.5451234116550221 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.4575331829579276 0.6749635715490678 0.5420384615594217 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.6635863032683182 0.7771908307330821 0.5443879725273334 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.4547932328870147 0.0036486339960269 0.5437152026928882 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.6686968025445066 0.1177957406794818 0.5420046196118214 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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