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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 0.9944159686482814 0.9956814988778969 0.4043181703245371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1193664794667876 0.2265332262091965 0.4021390934760826 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2274306052624563 0.1131753789020909 0.4053197766709101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9956423325199376 0.3265141328223808 0.4061413165652910 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1129916720680516 0.5558308094286566 0.4010142847597545 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2287654256449420 0.4438627916432860 0.4027619813332076 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0031478425392893 0.6647114751625378 0.4031850744603655 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1186590683727887 0.8928942969310860 0.4046696174008079 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2308453335572193 0.7831425939426072 0.4032129040847282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3324166163864525 0.9995261989371721 0.4035848489418339 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4444411532282351 0.2214413496392948 0.4046360843617394 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5580371793520357 0.1164556030806309 0.4031197029622964 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3376852488897540 0.3349159845694877 0.4040615735523154 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4474794984621718 0.5614071941410523 0.4025601894481069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5496079329444895 0.4381810573248892 0.4027955957260716 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3253553097970276 0.6598136610633973 0.4041476350607827 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4387414799329034 0.8861376239375983 0.4009199123842563 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5596048993458684 0.7810419847193704 0.4053944267368750 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6762454571099515 0.0060942546648530 0.4034410536364215 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7769526458341613 0.2218348318975254 0.4045299400606428 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8889427532930618 0.1057505781830340 0.4051791085218733 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6603425984129123 0.3294121294087179 0.4060006452000824 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7808495441038941 0.5513040587746674 0.4014083235726389 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8923573660412767 0.4496689521310680 0.4048343029890880 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6611058702074460 0.6639273374947133 0.4029031563677319 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7835328520274284 0.8928808815760069 0.4033250246415456 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8940070298740974 0.7740440065890450 0.4047846542541121 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.9921019073529161 0.8826786042249978 0.5957573680484498 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.1074674280594646 0.1121916015037312 0.5953180102662851 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.2221851222961620 0.9932755494741305 0.5940258911052972 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.9960955677521846 0.2161423673001434 0.5943357424548699 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.1044239408056775 0.4448313270825140 0.5972551074282059 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.2226587357060313 0.3313196475345127 0.5971216916671459 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.9985451865634463 0.5562811097994940 0.5974631726151400 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.1179386237705694 0.7822552554699593 0.5988152651773838 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.2220386649704212 0.6619673436044169 0.5957620313981556 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.3270264448289981 0.8850518172960707 0.5940390411478642 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.4499472564850373 0.1167038916992982 0.5986918391592193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.5465382496206994 0.9954640631118153 0.5947975876761887 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.3332630486361485 0.2179740569569426 0.5957180715513796 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.4430224779440757 0.4430522074312738 0.5971846589182639 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.5571115022814681 0.3265180655049254 0.5947800548862152 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.3257795617409946 0.5537178294932948 0.5949770082526935 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.4429343434379425 0.7764267636402650 0.5988561197151645 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.5556303528866284 0.6670129193559373 0.5974983612945149 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.6656584480501585 0.8881597034602462 0.5953631854582330 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.7794396254264755 0.1087891335579807 0.5980390106803624 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.8815454451671147 0.9947461408300204 0.5961756326842498 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.6679454454814582 0.2204415045825772 0.5973931287617783 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.7768385561615970 0.4412515111304789 0.5968096462658579 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.8878185255585801 0.3324952919395931 0.5947522621318538 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.6700614496873808 0.5529554006379893 0.5942129725785779 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.7825714643864748 0.7819811939487957 0.5964522776125379 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.8803677498569462 0.6598365903391554 0.5972840681044185 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.0024761984409224 0.2185376439304708 0.3936018871095822 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1087253150053672 0.1148478691725573 0.3938450274216088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2240933518915544 0.9979386439604523 0.3927912481066692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0042165572695983 0.5566781409656903 0.3926845779727862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1090826928004681 0.4417119023957433 0.3940099074193034 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2231888893308087 0.3332828812395732 0.3932402875526853 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0020400822272298 0.8874435161033379 0.3931660022972712 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1132926820139391 0.7705126478908851 0.3908721898048249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2270410840172270 0.6723933558871550 0.3928440714689311 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3312827892142650 0.2259858758407811 0.3910426083182842 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4422202199260681 0.1067784454722675 0.3914955880154288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5574262423174186 0.9996384597703134 0.3939114673834647 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3312559165661340 0.5592154938949910 0.3927098018617451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4453451826553509 0.4454108882789627 0.3911758340988585 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5621040415084524 0.3347369986185695 0.3921422215478793 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3386423621369408 0.8935536350355349 0.3916888884080001 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4431458292145370 0.7731366642260077 0.3902880209725700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5573598515496035 0.6608843737336747 0.3926797507575521 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6679620505648950 0.2179301731080690 0.3904831758643317 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7791640330062224 0.1157915088171901 0.3906258222028270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8877863022400670 0.0029075644564375 0.3914096353042095 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6707555061679715 0.5613201554356679 0.3922381400052908 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7811313104033508 0.4495872586016377 0.3925677348583088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8910905153608272 0.3361580414336853 0.3916890658192985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6704221563282091 0.8946665096690890 0.3912184487891280 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7806916216188572 0.7751130957660878 0.3928197201735867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8914549754303797 0.6663478027214891 0.3912978714840438 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.9935110559523743 0.1063441273585892 0.6068661443475958 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.1092448351221105 0.0061011937894512 0.6092745018099092 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.2204274788630040 0.8887234829367993 0.6089997926028261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.9951386078103317 0.4439055819589969 0.6065795791394316 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.1103648981824565 0.3373074159383069 0.6086369344968915 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.2186447996806834 0.2284469721753167 0.6060934679933581 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.0015953260107765 0.7774776054381495 0.6089423636460609 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.1071200651143085 0.6635615717348531 0.6089629720115483 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.2138938359162950 0.5521639086244458 0.6084302224772017 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.3281316743032596 0.1046903512071506 0.6080782870096957 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.4459676718391655 0.0039272164891208 0.6087774571958185 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.5571180782982056 0.8955007582738369 0.6062842832257452 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.3296417187811472 0.4423251787741605 0.6086701413526990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.4454803302290249 0.3287997977819833 0.6072927207697899 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.5517341675795598 0.2193607869164076 0.6082907831415718 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.3318642084969977 0.7824640433363859 0.6063109984187062 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.4408326953462510 0.6615125166478292 0.6075904176880951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.5545299453794486 0.5577060185889334 0.6085523590589775 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.6561139397169824 0.1043240117363278 0.6086946297548415 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.7722630737872346 0.9982804021814529 0.6079576240802359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.8917260632603127 0.8919968637727825 0.6089658183427636 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.6712710299483482 0.4512887158360204 0.6097725010916141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.7829516008892444 0.3380977102509420 0.6087131864089949 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.8906120880182290 0.2286752489458951 0.6074159288305713 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.6633094016390180 0.7747739929174464 0.6076224677430171 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.7802444900169223 0.6645288156576147 0.6072637308084549 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.8881518218427655 0.5569560676959078 0.6070467391823445 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1149933083493927 0.2181093042749881 0.4310567083757192 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.0039668832410692 0.2266980083016109 0.3705361640023102 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1094838612793870 0.1137008555490650 0.3693364050940485 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2253453072567659 0.0086755515233378 0.3716398619575446 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1117803685167522 0.5583491853100271 0.4316956450907627 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9994195570798557 0.5502193858496840 0.3691825075966848 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1161656409964545 0.4478848245634380 0.3698718770284288 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2251872117226564 0.3412552400546213 0.3697562116463085 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1179048941282036 0.8935671060420040 0.4322554148806990 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9953117525273626 0.8906495186817843 0.3718012354163662 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1132754602032242 0.7770748540104444 0.3712759643151473 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2271235959497583 0.6686493746026647 0.3709105432756549 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4471342486253193 0.2247720894804665 0.4346193057007329 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3291153151782718 0.2279393902926040 0.3719329158802446 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4505588780308864 0.1078981084524203 0.3697422731157256 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5601454778646894 0.0045100515434152 0.3686452644499689 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4407886866966546 0.5503725560092586 0.4312214641950934 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3260213652274938 0.5547166543788887 0.3712479426311351 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4488922704500401 0.4383094736400465 0.3706727017973968 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5588215200251608 0.3300532530001188 0.3717312106116456 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4434740457833690 0.8923318762931319 0.4321722440707007 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3328094289523669 0.8835021241056337 0.3709324932970104 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4398233985587389 0.7726715329583281 0.3693865909388216 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5606340267398704 0.6764722132806166 0.3698464535277103 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7862295002382850 0.2280645501654072 0.4329631515862071 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6568260872417834 0.2177997889814139 0.3692765386653513 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7748050244812569 0.1078581709498888 0.3717392948091988 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8906997993806582 0.0035727166400395 0.3710172505991678 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7732620334054044 0.5504344742654238 0.4313253492288742 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6594314800728951 0.5579443582747541 0.3698225936192152 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7730905446239515 0.4344670947579046 0.3686992322577233 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8949836685833830 0.3358286988503705 0.3696189971796071 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7799347178015403 0.8866261778592638 0.4345417198155325 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6689225139390286 0.8945741739637196 0.3686929215277871 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7757707491318957 0.7710519107436415 0.3702256339028866 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.9005157509341913 0.6747136067530060 0.3692326856965572 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.1067733949035728 0.1092023178694236 0.5680195811528920 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.9920862172094899 0.1161884142813742 0.6281097029622382 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.1147677776209840 0.9992810839559625 0.6282751345305142 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.2273239458980375 0.8973734434555922 0.6287902976975758 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.1100416426692662 0.4435589036170604 0.5681130059680143 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.9887643084866923 0.4416848122706568 0.6294173036764773 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.1115677550942711 0.3299247292714945 0.6308044065082770 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.2239006371637918 0.2241543097970558 0.6307487395075164 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.1062732022434973 0.7783884717619879 0.5688461396351268 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.9933167034996071 0.7784622737229087 0.6303434011346798 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.1184107972648573 0.6674939484376978 0.6315739996686794 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.2246384730867957 0.5612143962621068 0.6296105906951518 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.4389451746524121 0.1105981671617062 0.5653824821820995 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.3337470515852360 0.1122393990268235 0.6280997939210934 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.4396976091066473 0.9978707558137536 0.6308472973033360 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.5553817482725653 0.8977624341746674 0.6307671154637537 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.4399658560939719 0.4402546377433342 0.5685644023327699 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.3286463092157474 0.4403739498954271 0.6281549229625446 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.4383858667866201 0.3248085450793866 0.6301487688996731 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.5617449532098712 0.2247612560424045 0.6299084120995527 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.4405342312757540 0.7812290401569848 0.5659511657305883 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.3314916642417260 0.7739263870283192 0.6282938082913399 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.4492652351719412 0.6634052546201191 0.6309681757266108 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.5601139777106779 0.5535581619677060 0.6304133030940173 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.7851928955524408 0.1176870917528495 0.5661522698384089 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.6582828015370584 0.1042441808341490 0.6311033741942429 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.7788205373328114 0.9942563701874331 0.6305014825164700 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.8886400917934619 0.8980750477157562 0.6315852173764938 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.7786687456021949 0.4490781797217335 0.5653828692620145 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.6624564281229159 0.4399477210788623 0.6318220295938511 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.7770760178110401 0.3290654410179324 0.6282186103937899 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.8996152262437628 0.2307293922402310 0.6287036488196774 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.7774521167769468 0.7812824083154111 0.5671055929213160 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.6574675068153405 0.7804271310063754 0.6286924472286609 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.7793227420643153 0.6643990310914143 0.6304591329465310 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.8895449156948732 0.5601997191323217 0.6307384132421260 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0002532953541764 0.0003260946040374 0.4590819938316711 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2217810031484357 0.1070414120886187 0.4604213376219562 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0024268595666784 0.3375083832569940 0.4589284295650057 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2184419388923396 0.4471219119067283 0.4579768099906947 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9944647874725085 0.6620188400370545 0.4602925748487208 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2272111553452108 0.7762747847529593 0.4605435526014570 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3362817526901927 0.9958884234589538 0.4594824473857995 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5603500525520131 0.1074508894102633 0.4605638606359190 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3316006374430758 0.3374162028138756 0.4605786095157658 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5568876927297214 0.4496638051779460 0.4582116044178243 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3307569253611556 0.6705280509931545 0.4607424950818252 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5597505598840664 0.7840658275200367 0.4611482002517758 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6657019386305060 0.0049471088038932 0.4590087771301233 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8934119746923024 0.1162399618377172 0.4584276238895992 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6651810682870565 0.3308541516196922 0.4573541446836709 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8888899022444189 0.4460767627487012 0.4601740253737220 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6680493166187550 0.6651167322662511 0.4592136636229813 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8864599662828934 0.7830347072302682 0.4585074285211855 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.9968138082556159 0.8819136031229908 0.5415143614274924 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.2269593451074289 0.0002178670252129 0.5406516907670074 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.0051577704328761 0.2249975469779975 0.5409229612667744 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.2164817133851753 0.3291794242099184 0.5416524374925454 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.9978500014511672 0.5493974559800295 0.5388337152688666 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.2159316022900611 0.6594460161372745 0.5398580070101769 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.3275243786080500 0.8828725212755864 0.5411829353494425 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.5542706939029373 0.9958554480897674 0.5412762834982768 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.3319137815572848 0.2166100379155215 0.5423331891276767 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.5547617639840233 0.3281212870165309 0.5402320768188457 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.3385081831898203 0.5565967770070850 0.5390956635731338 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.5524632404367134 0.6652102653731534 0.5410518237457527 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.6720673958642364 0.8950539359949550 0.5391610659054608 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.8864208397418559 0.0042785377511537 0.5395163025542632 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.6691635697013318 0.2189631396486383 0.5398144579841769 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.8855389448405185 0.3356119096957117 0.5387205373136891 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.6658295298565841 0.5589406801728389 0.5393055242362496 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.8916522170341380 0.6710486905283107 0.5397919534193983 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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