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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 0.9988030802739059 0.0021485456613402 0.4033242961195636 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1104300257964848 0.2193856491465468 0.4013997670559296 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2288676038343579 0.1143184385297277 0.4018356509234512 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0005204839236753 0.3290584225556019 0.4025721919104048 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1050710614045219 0.5514513314370526 0.3997641602188879 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2249107361103266 0.4484599467228783 0.4024546947489840 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0037165363152621 0.6652025459849634 0.4048480379378308 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1102848156783282 0.8856821521586800 0.4029191619502030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2230739239696815 0.7743304013612533 0.4027190450370955 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3309211998862948 0.9957044268108053 0.4049333628455620 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4430166522366089 0.2178315273775503 0.4026504157569022 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5628191383778561 0.1207387120296132 0.4032386130053122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3286391359255214 0.3341789599663407 0.4030533769203072 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4479184903430682 0.5640093957938559 0.4003607615657919 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5629632233739033 0.4488937868160371 0.4015454651418016 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3276555503629716 0.6622119294165754 0.4026887360544003 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4484447499390416 0.8953974467116751 0.4024254800509390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5590556174917146 0.7858076023777653 0.4025466945390585 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6654103896833891 0.9966252308230051 0.4028616695903853 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7824666167593225 0.2289172322516778 0.4022206832770128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8850092285510188 0.1151118361907649 0.4044437512597346 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6667817059190232 0.3397582713737537 0.4022842100731745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7810425010616210 0.5601000478024292 0.4024182251938466 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8921419759526982 0.4401830422029425 0.4036289253362777 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6667076917564853 0.6754742550004560 0.4043550275091483 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7833488431389054 0.8899968177114979 0.4026490903416671 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8867742425283672 0.7756719033530891 0.4049814786868478 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.6652049373254443 0.3305216346750274 0.5988824690635580 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.7829330322760762 0.5547849629167221 0.5986494056566051 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.8869158644927396 0.4387798540333394 0.5953587223563953 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.6702604588798190 0.6674298657174884 0.5949669946838350 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.7745301814116742 0.8870460171692527 0.5966491939411820 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.8868218328328539 0.7779153527090275 0.5976030526012535 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.6585450345655098 0.9934374557510625 0.5968763092713538 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.7827580583655330 0.2241301580970401 0.5986025053321701 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.8880101825042582 0.1083701170931564 0.5988093367145066 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.9918082989762594 0.3253519560298590 0.5952925908625708 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.1045338988369707 0.5478733100113647 0.5985944497121087 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.2268445364586631 0.4422723998795653 0.5988141627164336 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.9969614007635786 0.6635803075027049 0.5966562569521278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.1104873626045599 0.8868673149478707 0.5982882694936493 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.2215737902741257 0.7748165122148964 0.5968628164184266 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.0018782774581974 0.9926472466689860 0.5987136411148792 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.1173902165400417 0.2257166364197596 0.5984129422470158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.2236422369484774 0.1022719985939016 0.5968344482371603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.3338316502073411 0.3367225738356506 0.5973337000630535 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.4428245728523563 0.5546186295553548 0.5973427988478339 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.5511531267913490 0.4388745042763722 0.5972683171582469 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.3358904862659440 0.6604855935149228 0.5978899207096642 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.4450798088285408 0.8891659751045574 0.5988060629061648 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.5525549033844841 0.7775417698510786 0.5982204607451205 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.3338983928814044 0.0036167958425952 0.5987001230002614 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.4450618385565162 0.2231249804368113 0.6003389541561236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.5584888679865241 0.1142331718897273 0.5983331108492348 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9979972308905529 0.2182873311949188 0.3905044091678488 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1131610393087867 0.1111885475273194 0.3917740971174470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2337349835752317 0.0096687739385952 0.3914751884982810 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0069365250825017 0.5651608482754868 0.3919568208800531 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1080874348463704 0.4472792621919164 0.3916873637242010 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2168233056715547 0.3303259128863416 0.3915941849185917 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0056812798731239 0.8894968829865657 0.3918681375413258 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1200871605843868 0.7845585726835181 0.3901471879777778 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2290109918278707 0.6732610312850443 0.3915917221339120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3374067446618348 0.2211140127077236 0.3892542199604270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4476689031312877 0.1148863847510691 0.3926319865144500 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5547432290690955 0.9970960761222585 0.3913147547604949 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3381952078640527 0.5581344015059174 0.3906315344576622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4392471071491719 0.4433270453994982 0.3889224778306442 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5541215368963079 0.3320090610054142 0.3905203264561952 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3320786124022387 0.8869757654502837 0.3918197797277598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4454597580081082 0.7774979701837853 0.3917338797097942 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5552752986718268 0.6765463243440828 0.3919769891027245 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6648599426299645 0.2195916731992057 0.3921579048680935 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7825566275389965 0.1118882207658214 0.3889800729503151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8924606233333980 0.0101016674086161 0.3920532732637310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6667218792265805 0.5612825820145709 0.3903427949146274 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7730144723907880 0.4423627974302856 0.3921538698795131 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8889104129679430 0.3349708336750112 0.3923568601299932 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6695203632586927 0.8872008442079014 0.3892603057763130 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7780641588642498 0.7815811745697140 0.3920019074132508 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8839016499686695 0.6649951730683834 0.3916089574639658 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.6618585513020200 0.5458295928685813 0.6099626080306941 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.7739623467355427 0.4455116227945451 0.6087540769726193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.8912851892684678 0.3258831963524935 0.6107827871687431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.6636900319503923 0.8843421807601098 0.6087758374211890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.7707333973151126 0.7713807005471118 0.6109418264906852 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.8855227014142006 0.6574374459523825 0.6089947418887298 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.6689104056837361 0.2255413113499488 0.6079452390007880 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.7790667370942069 0.1087395493883318 0.6094478134279406 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.8915180892921967 0.0019563951062348 0.6078340752263788 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.0003075058713603 0.5600132975229286 0.6090093922879798 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.1083499934739483 0.4362028274326715 0.6082799499775854 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.2186526733562788 0.3351778186556045 0.6095215283171025 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.0011105376417596 0.8895722586665722 0.6104819826190556 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.1141478356786822 0.7784327107541968 0.6096456365764383 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.2241432918677109 0.6638172833982263 0.6102543944776723 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.0016373639310810 0.2160939835715938 0.6089209512884270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.1173622088872905 0.1130226314250822 0.6083087050887808 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.2186987500630401 0.0016316643014592 0.6108433832745694 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.3321081933812805 0.5474225716301249 0.6088473035413655 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.4423597924019753 0.4425878080007930 0.6097134470136286 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.5578051710441079 0.3259445775108373 0.6087554909322618 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.3364760631688717 0.8895466662153457 0.6084985222411454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.4359591104491604 0.7676533508336205 0.6091263694649696 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.5562820959174408 0.6591537821902218 0.6107163456020182 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.3281645070793684 0.2154869391588631 0.6072840652617668 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.4412404967024421 0.1101739871216226 0.6091157946384914 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.5607711912297475 0.9990001097482774 0.6098473190740700 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1043705502001632 0.2205548011547143 0.4322006080618926 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.0012631913682762 0.2303370273073587 0.3697128335771772 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1152306886314499 0.1069040923154772 0.3702724507204808 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2345281064825880 0.0113056145373724 0.3691208201820534 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1142422710600381 0.5570716107840907 0.4319396810607561 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.0028481813440021 0.5563758808174990 0.3704750327392350 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1109454982196303 0.4451108332317025 0.3674662661186208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2211588164228986 0.3343180879289907 0.3691973752181973 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1197484872877034 0.8965303722790552 0.4329330824253019 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9949091772255689 0.8913957425918901 0.3701481127258235 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1089885407059603 0.7783286594014516 0.3698972433085677 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2252436087104876 0.6703715421226767 0.3679428495285266 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4446763489049039 0.2262238061444939 0.4310636171446699 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3300708299637447 0.2235635999235539 0.3689385632879895 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4472831089245000 0.1108230486817669 0.3695017811875164 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5533757481566506 0.0005413724378729 0.3689011474990164 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4398863279827884 0.5560638972983633 0.4307779555745582 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3257622685476110 0.5535499436667175 0.3705235491517114 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4490340436179686 0.4392960231811628 0.3696256157769924 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5600318643154205 0.3345853942862387 0.3700538979331212 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4531546093761485 0.8957428182710944 0.4322032535988456 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3276729069279253 0.8941912219744679 0.3673669946441120 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4482428188845962 0.7708019730799024 0.3703119481392024 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5622660870074790 0.6786628841696051 0.3692731918416480 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7775895648871506 0.2300088913744835 0.4314113132074986 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6640908847272234 0.2319120976686960 0.3676479978071385 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7829211584518657 0.1155048998939413 0.3671639726815065 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8874069058568946 0.9997804278378838 0.3672769707226383 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7839398654518345 0.5556910282531506 0.4323912766422870 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6596155341582528 0.5572124895504008 0.3676829722164735 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7752950696490818 0.4451391187322895 0.3689986008354385 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8997468856433707 0.3436645172351172 0.3702829943579683 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7726488021600932 0.8871409321064871 0.4301348160545066 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6715347495911445 0.8942420874019048 0.3701189641936971 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7782052723211198 0.7734251932391603 0.3699966278775424 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8942839929034820 0.6780254162684525 0.3690594255799302 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.7718677530071583 0.5523855443058121 0.5696896494913439 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.6583782004856078 0.5578851241451587 0.6305245222746867 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.7761544945294576 0.4367730306589259 0.6293613935940114 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.8899244211986423 0.3340322595573203 0.6304428506674683 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.7715729922660450 0.8888142812930194 0.5704777596688655 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.6615648607456422 0.8824300001227343 0.6320982202745725 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.7802302302635397 0.7770941176961099 0.6321545032326725 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.8899627153437620 0.6653836192656110 0.6325883718814768 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.7778220089199187 0.2142836926871265 0.5680644036337887 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.6591944105935603 0.2180359984945897 0.6306173227812506 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.7701166966171052 0.0977151755787915 0.6326774793266342 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.8920667578888493 0.0046701685972832 0.6317931486854240 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.1156428303688537 0.5576823902144572 0.5669559646520124 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.9906431991308239 0.5483950602467826 0.6327681002986139 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.1169049966272404 0.4404754998257523 0.6327805140301023 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.2234883015997408 0.3316605447568670 0.6319639493607088 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.1053422697454505 0.8889007907452279 0.5679516296325261 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.0017814881680965 0.8906347089723969 0.6313375038395495 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.1121323409402625 0.7672480813984454 0.6312779418675070 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.2260632281817154 0.6627976358210345 0.6307916295862676 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.1165757565270624 0.2249920449966755 0.5677243125968118 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.9972485403600673 0.2236551915470789 0.6319350963605584 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.1120490202178135 0.1088257783463047 0.6313543644974391 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.2184062168369496 0.0007847191261572 0.6310190467148827 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.4421249924053468 0.5533893364130521 0.5702235848695444 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.3210237394048137 0.5488573228235829 0.6331086033040868 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.4471547227186085 0.4442542017869085 0.6307410235548915 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.5627350266585297 0.3399422946226096 0.6326295944195937 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.4403690527869246 0.8791583198385275 0.5672035904784017 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.3256602945085935 0.8844701987822019 0.6317671625350116 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.4396744426656337 0.7763591009038151 0.6331629918998722 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.5595112008584150 0.6622245044533805 0.6316978603694632 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.4446389251436208 0.2259056557852516 0.5674339696341744 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.3292086400418999 0.2202110535870229 0.6298407906023697 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.4431514785380459 0.1008927813229318 0.6316080884697757 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.5539255639187030 0.0026089515095146 0.6299683149070363 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9982919671260284 0.0027961475721781 0.4593590986806184 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2172654578693205 0.1130372184098117 0.4587222061854713 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0001841892915773 0.3397534255804041 0.4593831949246965 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2187588683829069 0.4449186341616128 0.4587214622482870 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0036681412633777 0.6665460943293695 0.4562717226205289 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2191846511667156 0.7822054470048244 0.4577619268323276 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3366029884438466 0.0046151767811020 0.4577290075214527 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5532771089933196 0.1096581262759357 0.4593312277160252 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3266851319043264 0.3298414072934905 0.4573204898340677 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5537786177252949 0.4423499261914118 0.4568840296034771 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3378354724599170 0.6762287406315431 0.4575863417863533 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5565535513545058 0.7813425687888614 0.4574343351612027 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6736265083121535 0.0012884410852814 0.4572098796558010 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8932079306842040 0.1154307980382838 0.4585344255974557 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6757714112857727 0.3414706182805892 0.4595902844860706 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8934130796494506 0.4451162269568937 0.4577995761109930 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6643118009377069 0.6637825160252311 0.4566483250166676 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8884179953332720 0.7858192050466714 0.4597524668354809 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.6621929650394102 0.3366812065963155 0.5428900085513930 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.8896666296554840 0.4355725215802800 0.5406663095912615 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.6684915902227070 0.6614963850199392 0.5409038056660277 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.8863587194669269 0.7716012318643914 0.5431778376208571 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.6648804387741127 0.9962106530738617 0.5420917188886224 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.8876843488185006 0.1143469829799264 0.5418028976286996 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.9995402959483947 0.3241666300109716 0.5419227551465412 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.2216321408389539 0.4403700409141449 0.5414205076393440 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.9965465320940958 0.6638290147758059 0.5434072456522591 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.2284345056071772 0.7784829164102719 0.5433357993522251 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.0013397668910812 0.9938991994124300 0.5411337617288273 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.2161984711957776 0.1081344917074669 0.5434359419316476 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.3371520360355794 0.3303105873161197 0.5410848533621881 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.5504299690006975 0.4356019939490494 0.5430527874881578 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.3394102365995970 0.6695778273647945 0.5438305961261458 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.5613238775639100 0.7809890801289067 0.5401029070931399 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.3302314952575642 0.9989406989832986 0.5413862897209153 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.5513939436513979 0.1062505562483250 0.5420808052024428 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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