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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 0.0035105730960598 0.9984920490253885 0.4049506451722154 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1103607198005550 0.2234856790340888 0.4000112763171622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2213888856266734 0.1197985569361777 0.4024135350992503 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9923991584062259 0.3295309094864292 0.4043745549755649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1127785148973486 0.5617751315931309 0.4020855117718628 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2266493762273243 0.4484858350215104 0.4031645024899882 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9972172817049031 0.6694774254626865 0.4052449915965389 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1166308507079194 0.8911673251230802 0.4016988446018999 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2214031297444796 0.7824479874588828 0.4017703200274954 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3413206573372550 0.0039503090357422 0.4039322512537742 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4494314634064531 0.2257542417515334 0.4013618943770995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5622663736930338 0.1150696541404837 0.4038376896209865 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3282413227804939 0.3335435173236830 0.4024668161905380 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4409427705752557 0.5562785039876476 0.4022673652155239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5646989998500264 0.4540824798133234 0.4020406961427285 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3289268418788507 0.6646316716852730 0.4021321504160821 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4458886770755120 0.8874861188027831 0.4025404303986122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5635842445967781 0.7863785245949046 0.4039125764278020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6694307482987177 0.0059442781790107 0.4041174352698679 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7886527792526938 0.2321680054469659 0.4000226785611009 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8922247629972138 0.1204984341224462 0.4051323443654309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6706136539582858 0.3420557293609963 0.4022338160218897 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7796992860673803 0.5646920559819660 0.4008677474746278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8859978051038837 0.4505241222018287 0.4024515939844228 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6709032530023613 0.6756288279941357 0.4023846838489330 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7877425202896837 0.8969714698144432 0.4006324199777908 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8971108262765332 0.7878141560415793 0.4031647829934165 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.6600686979791816 0.9949256011608149 0.5954302204797784 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.7791134363162883 0.2195268140115963 0.5995059739277969 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.8804561405701431 0.1020639040028761 0.5968207462029319 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.6699203675357953 0.3341949861679924 0.5974686395989547 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.7791483554014256 0.5511359393582773 0.5965651831507623 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.8857090529438407 0.4471015889433409 0.5948629734517649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.6692155441276840 0.6702143545848868 0.5952363796881925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.7779694669380800 0.8906267021957973 0.5988677434915576 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.8855405137273220 0.7738112111521626 0.5967790483446830 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.9980659936272234 0.9972892585948203 0.5979049885263413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.1110194015416033 0.2204370749278504 0.6000021672911222 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.2206748628903701 0.1148596654497108 0.5953114420608803 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.9939464110599076 0.3318468548975900 0.5983497305781640 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.1080814027256081 0.5502005939356814 0.5999528112747048 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.2206971938530231 0.4348676061093836 0.5982230970403968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.9989608691141246 0.6634686775549825 0.5974901431035209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.1077590564389898 0.8873274233472137 0.5964488594453929 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.2231010997609817 0.7710422663584832 0.5959937225168770 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.3340727441336943 0.9926739906364483 0.5963880788424399 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.4423901837126918 0.2252380093891945 0.5984569505395281 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.5512688194450853 0.1024678884346237 0.5978432637478259 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.3290866193731929 0.3323031568178770 0.5961907204679967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.4459943716893954 0.5497843960065265 0.5995733335900153 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.5489927013255917 0.4394423958197441 0.5976883982299482 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.3299506544846116 0.6626966418136303 0.5945656615311257 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.4413047158186331 0.8838869755310018 0.6000206602005818 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.5570190405910221 0.7786898087442852 0.5947001397471093 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9944705255219708 0.2224800639423995 0.3910668834758303 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1189216976053195 0.1164709788488201 0.3913951969127872 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2213557820392801 0.9984046341323749 0.3924586976376033 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0016131134290784 0.5545564801666180 0.3921405575786250 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1055282424181188 0.4451797482193586 0.3928655969888136 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2215080464402585 0.3350739663272238 0.3924027953214970 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0008545011912016 0.8927758584627294 0.3920688208445203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1055302399283595 0.7786855134929749 0.3897864305024242 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2293122854116854 0.6752199226635659 0.3920903944846746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3423255450831888 0.2299887030145476 0.3901327366633122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4447338511340913 0.1064496903087096 0.3904517171799838 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5561592044573086 0.0077135739235640 0.3906440532490506 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3426223177524201 0.5652971471212286 0.3902156904583590 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4451267591593759 0.4532750840544089 0.3918423292189605 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5487383560495367 0.3299943601047697 0.3909275088164343 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3306497708358420 0.8885952350081157 0.3899551858282035 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4398593010289585 0.7780418629246043 0.3922799011509177 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5524519648290181 0.6655513572886513 0.3893854019681900 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6679353709572398 0.2240686114817953 0.3904413490315831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7785836243924340 0.1087876550193337 0.3895548451563345 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8942685611733020 0.9991375576351262 0.3925374417630325 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6648456107145799 0.5571812907063937 0.3904056263385620 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7750819271220845 0.4481282714582617 0.3899635992465169 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8890200192142721 0.3314712465931539 0.3903701510749582 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6597864574266314 0.8863812828725195 0.3905370654042536 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7769767954685968 0.7805627620243281 0.3906209815200103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8838547493542709 0.6661976124200055 0.3920056281006602 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.6565231836476275 0.2132495819127991 0.6101742604531004 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.7772234721810625 0.1010396325097768 0.6094632733160815 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.8940950621558096 0.9976407646796470 0.6087846339772648 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.6697291561449366 0.5547380724825637 0.6073590697007613 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.7829984138388683 0.4475942574995560 0.6102323471585961 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.8925377447223417 0.3330908829071210 0.6093801791422070 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.6673819236518471 0.8797040209867222 0.6092448819429243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.7835914534105086 0.7774563793003172 0.6104109967770674 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.8919668804275193 0.6696706970840608 0.6083758768384393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.9952543700825798 0.2254602331345537 0.6091369399542603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.1117030855358211 0.1075062299862189 0.6069984545678664 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.2241717068692685 0.9916698004838773 0.6079668566862967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.9943597702398272 0.5531585929678466 0.6107385834415624 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.1082243754516730 0.4408826552921960 0.6101230336678484 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.2194547278202581 0.3297205123462118 0.6101773299202182 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.9934594192274337 0.8823761992960980 0.6085275225998379 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.1164897600715744 0.7769398359777007 0.6086369731477713 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.2143991359177706 0.6576321680718973 0.6090484718848779 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.3304857591921622 0.2128666493638970 0.6075886025025278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.4360055687854493 0.1056653236602133 0.6094568862593810 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.5540037804394917 0.9912444239007147 0.6102828277588714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.3284763479821884 0.5475490983532569 0.6102837578198522 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.4467089407099975 0.4480434557787215 0.6077934397733613 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.5489396505738382 0.3292981966154751 0.6071918232788681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.3394396633331121 0.8910232878952884 0.6086543833212806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.4418165490513325 0.7751381335058801 0.6079052636644083 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.5509425927295190 0.6577546273233617 0.6097924338852774 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1134575388057062 0.2190519861634198 0.4326547210556718 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9933491525049316 0.2197418473657491 0.3694022605471982 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1112387876937253 0.1116356084440994 0.3700641527141882 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2249805128179470 0.0035437702981529 0.3689790404134388 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1098799454362672 0.5569910363298755 0.4301136405609925 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9935000228669915 0.5524922454991166 0.3700467609490414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1180093244765700 0.4474777114465028 0.3674446230442564 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2312086828398249 0.3463248030049161 0.3686075224614055 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1212033425002930 0.8989377252964403 0.4325582812569816 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9931582437994970 0.8878133584861669 0.3709128008032601 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1201798657713269 0.7813251499652862 0.3679386701967152 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2263039396117419 0.6730614845027325 0.3692471609830206 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4400928099931542 0.2200275871120999 0.4300668173122585 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3268570412983116 0.2186791735006457 0.3693991195302523 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4502195091027926 0.1086523601180687 0.3674447989970470 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5593176608465591 0.0024538280243981 0.3675335700460200 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4384636426368699 0.5551045094958094 0.4302985785493133 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3346310202059491 0.5536558913603482 0.3701720885027799 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4497956617465979 0.4404853710325440 0.3700726459528627 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5602451208297096 0.3412508599984885 0.3703455543775770 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4407517604045185 0.8884541166526162 0.4318498703516089 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3290884086979201 0.8862043100970574 0.3684067440487058 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4492185614874928 0.7777812900884999 0.3681721379955800 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5618650709316867 0.6791920657834309 0.3690132993489263 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7805490971456899 0.2314415108943965 0.4316604428840714 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6599854807036404 0.2217765376678500 0.3675467551193594 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7757768659053150 0.1080458947397217 0.3675659247262093 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8950629445026298 0.0109658728755195 0.3696750246786491 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7774079447806262 0.5551012672561332 0.4302858113781781 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6574600379467648 0.5524606325339767 0.3677791176646159 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7805735124593659 0.4397305276979824 0.3706831320473996 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8948527157010316 0.3329835136623879 0.3707851001287534 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7841346804293210 0.8983538511965080 0.4335367927533302 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6615126281059582 0.8973938814570813 0.3709987938876166 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7722271109954973 0.7721391513480114 0.3706175662207963 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8961826733780776 0.6736490993410541 0.3686816833422276 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.7720800177091757 0.2212148960950271 0.5680455611798236 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.6637252174250267 0.2136685890970732 0.6327080527772692 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.7807209140011376 0.1051648853265044 0.6298316676039698 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.8913040842717956 0.9936892021163314 0.6301318849652930 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.7702604549272792 0.5462910964969154 0.5688823749696310 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.6627547971957418 0.5565832381142370 0.6299671970592625 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.7714215077746012 0.4384674851363962 0.6328294699015546 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.8906059313695014 0.3301333163035159 0.6321018219031899 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.7761618488421028 0.8846095892354571 0.5684747306627584 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.6665996763865355 0.8927634520269097 0.6298314216344619 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.7774705485473261 0.7708870640847288 0.6302078466152207 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.8902831700534677 0.6725227875925619 0.6313969458039281 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.1019149257296025 0.2153603421837066 0.5688643821912419 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.9968597273267799 0.2132242514022347 0.6290677691569339 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.1161264209610967 0.1076775755019115 0.6316913770147781 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.2233700662442585 0.0058050730480279 0.6292315410681835 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.1069917188946576 0.5471417261863637 0.5671733020916354 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.9893900089856367 0.5513355217542047 0.6308930445354366 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.1074847478468696 0.4347596623673346 0.6306803968264920 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.2176095506918926 0.3307103579001363 0.6297287916289838 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.1129722252080369 0.8849049878664322 0.5674826121295357 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.9968020106183325 0.8828737073379108 0.6328877254770164 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.1164680067108927 0.7742006452447197 0.6307464073794925 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.2303474523961403 0.6712617894515305 0.6303988262450155 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.4498931707014586 0.2236140943624691 0.5690600031941851 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.3320826721690987 0.2171664616674967 0.6308880191973073 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.4399432344708094 0.1083610010875356 0.6298378847915869 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.5542353981820161 0.9999917903829703 0.6317380237363879 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.4458042010476904 0.5527370703439959 0.5666364272325581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.3334066531323019 0.5579805449183435 0.6296641983707887 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.4499420866030492 0.4399705960227774 0.6305823943322357 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.5638639774509707 0.3363432528319101 0.6313055345199909 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.4487029762530343 0.8928656391686199 0.5675661794199285 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.3232967923230389 0.8801111215352296 0.6324308650622379 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.4411902087107539 0.7702925465775508 0.6308607458522646 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.5504458464710139 0.6621300778383717 0.6323153786841292 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0071643789546252 0.0078956078204240 0.4565827705284352 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2140486754902846 0.1071222310068015 0.4569975676973954 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0044013252370705 0.3405021781099284 0.4598656758185682 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2196216722660858 0.4403510653325466 0.4569180406856628 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0043680715937943 0.6650519086657660 0.4591008663828826 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2270392840383221 0.7852494383860632 0.4596426495710946 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3303004654429613 0.0023462446095930 0.4597404396165979 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5621046298143063 0.1165586719016756 0.4576053679446438 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3327378065214653 0.3389605372315345 0.4567341247230881 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5583766503956550 0.4543620958935769 0.4593111277050720 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3355793073153927 0.6729841059116884 0.4591497668062355 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5583486313999462 0.7797052312045877 0.4563098097063915 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6651359625338111 0.0060801391943061 0.4568298242615221 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8902815171061598 0.1208184098383204 0.4579734009324662 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6639347283859686 0.3384823612525156 0.4597619781469405 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8882649968369134 0.4524836527040449 0.4564703769304687 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6660093500144151 0.6752997555142211 0.4569953253303545 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8881758335460274 0.7803326613218924 0.4578101992828935 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.6605078247148011 0.9961821483108521 0.5425258468239976 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.8862236033207399 0.1063707058406677 0.5432475128101547 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.6582831851771703 0.3272955004209546 0.5414312639161697 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.8902677662878502 0.4382562681838062 0.5433807079255024 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.6735461529608984 0.6688582690269229 0.5405742566503500 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.8854152221201513 0.7754527265392314 0.5433041396242158 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.9989703972710463 0.9903315512987231 0.5404670904689635 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.2247643118263333 0.1090634978674769 0.5420819229303011 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.9943360949386416 0.3326244718659870 0.5411334970940166 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.2300785331805213 0.4478992139157084 0.5416548744323105 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.9954544371425944 0.6586711021143550 0.5398767534994690 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.2198918894602668 0.7696644974264901 0.5437064152637850 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.3345764229297831 0.0029742226093107 0.5426943103831308 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.5504268423974480 0.1038509842739683 0.5427199540578623 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.3390548220939884 0.3338122558973936 0.5420291179652353 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.5539515770817888 0.4394069118755856 0.5431708103989792 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.3231798532012075 0.6583054462644475 0.5418002995218674 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.5568803049719485 0.7801476380166735 0.5425069145533030 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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