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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 0.9953868612545349 0.9934284568444859 0.4061072231845075 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1193880564564360 0.2298033549553994 0.4056261384157042 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2307663565408821 0.1185263281444375 0.4080534827095672 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0004810148860306 0.3336804534343558 0.4051330793964783 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1106877412930141 0.5631985070884006 0.4045445530152939 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2247234818202251 0.4493025238350666 0.4063216039870856 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0036094971137349 0.6673072501531379 0.4047917794741072 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1136154724540913 0.8851771712734602 0.4060845404314232 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2190616456268658 0.7767562449183978 0.4052180917729787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3302589978480018 0.9953212953250801 0.4059607039592661 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4485527740644562 0.2214102831793820 0.4042985303103944 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5599363288360311 0.1173710979224244 0.4072936346487205 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3293207120215420 0.3290185958424888 0.4065861508189200 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4398542792537782 0.5548764737350190 0.4042583624592207 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5500333688717624 0.4418171979501173 0.4063584483524455 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3353525695720205 0.6617351508213866 0.4052666551782206 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4391066991887306 0.8860670555157797 0.4065892234632553 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5487262427553630 0.7731690500506355 0.4065533769810423 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6656988779523125 0.0066397639438063 0.4069219227754294 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7729517303832637 0.2225008630726102 0.4052543557358197 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8959880553841620 0.1108076424547512 0.4048668371836826 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6696700241262735 0.3335213728247213 0.4062073359892084 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7723121335977423 0.5525479562799683 0.4045690803925898 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8903039481329734 0.4487805448388871 0.4044421182241670 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6676756747142127 0.6735899519946984 0.4055202439535222 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7718924553224568 0.8827899944926128 0.4058622968506778 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8853702998788874 0.7738771609003202 0.4066369184025498 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.4483872304132019 0.7787739988701092 0.5925307918595867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.5590141592317048 0.0026576279792396 0.5963226515606991 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.6582239067165910 0.8854311305111942 0.5927440428908435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.4458206319286855 0.1132430529416862 0.5954580985705911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.5635261083262656 0.3393413633177124 0.5964884025896030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.6676237579770289 0.2152654800366113 0.5948188507178763 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.4454902940082019 0.4436397118103493 0.5935819809110909 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.5510201701995993 0.6626741661635511 0.5935396822425918 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.6607932378701530 0.5558314913432070 0.5934958032947291 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.7821367320148060 0.7779199469509731 0.5929352129895505 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.8904376909227569 0.9984843622513230 0.5942323062992031 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.0004161977816641 0.8880152064210688 0.5954900916641600 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.7781419566680222 0.1055812487787738 0.5924755264003546 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.8856533009649763 0.3283533773367370 0.5967496844898563 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.0005218959286382 0.2242225641398233 0.5926369115606612 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.7761622448384715 0.4451795433887007 0.5943673316974907 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.8886254280559587 0.6649328108578111 0.5935946102921631 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.9964312298715906 0.5496158554361165 0.5933996031081243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.1118982391101627 0.7834338998686862 0.5933966364939850 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.2223237255216771 0.0050628125350679 0.5970420280303947 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.3312948381466216 0.8871855450363662 0.5935161245976981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.1033677341627888 0.1050957634086962 0.5946123270970294 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.2192403029828361 0.3311161883334959 0.5945183215763518 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.3259710791785173 0.2180881078201644 0.5924591861471773 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.1076350311191609 0.4432300545672649 0.5926330871979681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.2196141750659876 0.6673105161073317 0.5933104509843720 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.3399687089976179 0.5618080051830789 0.5924051592568417 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9979763086763044 0.2231833574213046 0.3944270995521507 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1160274378074990 0.1159820265840071 0.3943867105309951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2229345832879977 0.0011425420087360 0.3924224641402049 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0027688501418134 0.5603281744527526 0.3932345763066493 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1115644639518179 0.4477152530279989 0.3922186030584747 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2321390461741560 0.3403896964141638 0.3941668003320569 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0022912363712494 0.8858222438683323 0.3923835288311118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1111067750112926 0.7790139540689872 0.3943282566563506 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2248892053689735 0.6624678285835841 0.3927720735570037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3436524759942413 0.2293205575215865 0.3921976466326273 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4367754974218064 0.1043499213350958 0.3958818471211072 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5531523132536051 0.9987010884235444 0.3933878092098641 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3317202008601889 0.5553934867296970 0.3928382520355253 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4407671527861280 0.4373563117506057 0.3940629242165750 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5568885630450491 0.3351361607508597 0.3921478803089463 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3297354318728871 0.8858052697270579 0.3956792372769227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4503471549384999 0.7794722030837997 0.3940436168580472 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5624345842740665 0.6720030627254886 0.3934611864017931 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6688837789970904 0.2221334229570947 0.3945354025727966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7717874666383033 0.1055642916233627 0.3938346009365255 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8941598125218324 0.9956702099338528 0.3949764088638835 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6751850908787821 0.5630643347671436 0.3957337414465860 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7795734477570977 0.4408972521181800 0.3924692616693430 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8966982363607643 0.3385673213671778 0.3955240575540929 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6609070279374586 0.8870829727117435 0.3958592132217945 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7737446246702222 0.7738558750956241 0.3949531620163033 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8880111025518072 0.6698307178092942 0.3946308191010485 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.4504302802399227 0.0039795508295662 0.6059407852064959 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.5515816392086664 0.8936143700468792 0.6044490407147833 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.6703338386568349 0.7767890648536097 0.6068483071041517 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.4401816099913839 0.3345468302616242 0.6047432404954285 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.5600405449503049 0.2224779372766313 0.6039861618620802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.6641006898783994 0.1138568358967565 0.6049321486455013 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.4489360698082839 0.6732941435046628 0.6039327176664193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.5535265756253595 0.5518078830095229 0.6055414663024092 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.6660870707062648 0.4425494592851511 0.6041077934551972 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.7709300023228746 0.9960761324739432 0.6041840043640129 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.8810843397444255 0.8821725629692505 0.6048758271757479 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.0040266384323738 0.7843135898751419 0.6076502507444878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.7744537814470424 0.3374347605438752 0.6064962726110361 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.8948220644456194 0.2274345136608028 0.6068101036347163 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.0073002805247127 0.1163306513737316 0.6054198941366961 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.7808549280065867 0.6642265835740073 0.6059206041736207 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.8799397825430465 0.5495416624439946 0.6067199106718906 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.0000450517501023 0.4465634499667565 0.6046932930585370 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.1143644364392290 0.9984012721910616 0.6053910034614449 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.2153456792835088 0.8809780429619881 0.6049029149657732 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.3303655468700029 0.7836404654228407 0.6052687754984853 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.1168852202829770 0.3376910019850518 0.6058646542550119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.2247996573388290 0.2211990620571423 0.6074924562720413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.3310899258081672 0.1105498863431676 0.6061998208170863 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.1077935767117292 0.6660643904889681 0.6066833781599158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.2202110074600866 0.5522068963575615 0.6042146307399995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.3405575828664330 0.4505844127681888 0.6060501659330394 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1161818175930032 0.2184830932760449 0.4329044022075271 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9917013317996894 0.2205450466926634 0.3725307168153849 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1189874853622716 0.1133607904379886 0.3700642496543763 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2286892736451124 0.0061572730256332 0.3735404983962354 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1142806547489475 0.5516145580552720 0.4347690482481585 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9917857634948601 0.5553352647740977 0.3731654520759405 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1056461344809174 0.4377496642966131 0.3718117066743892 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2303084239182193 0.3392321856136274 0.3722123266868988 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1169507308901630 0.8923457570067833 0.4352959345991843 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9928614354381727 0.8858603504815593 0.3700026503363253 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1074640779779519 0.7716376208656835 0.3737141455438209 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2277230414775809 0.6642495968328185 0.3699904001490321 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4459540132242936 0.2216935982881958 0.4350323607411732 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3306363920340833 0.2172515412862503 0.3705058982394926 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4482933676997881 0.1098996669478750 0.3719256899557845 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5588779749458500 0.0045647563402732 0.3726302925731864 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4470666773154057 0.5621298474374812 0.4338262027672704 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3375539084740798 0.5586081539740289 0.3717096875866278 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4484251639483795 0.4347382610380482 0.3720174955226998 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5585593333836322 0.3433321857784332 0.3702193232846974 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4536478771730045 0.8965216256004485 0.4351948485703271 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3380673513619074 0.8930462672257231 0.3718348975837330 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4498871221600311 0.7818056241148142 0.3709004316382316 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5584787121057385 0.6659141870293506 0.3716596891032938 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7787178117297484 0.2252468478066725 0.4350084168296400 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6621629022281303 0.2291335049738449 0.3718675581236607 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7765647178367934 0.1069163823259407 0.3727349095479647 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8991654126939778 0.0110781680472701 0.3707521545739214 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7775785245074186 0.5524498314921250 0.4336550902721775 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6649394904234789 0.5590048865886064 0.3728034347618262 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7770182715033692 0.4387624009872344 0.3732011238044368 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8916899938825216 0.3381462819233486 0.3709390002397093 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7795301416745694 0.8892899512630560 0.4360670871132126 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6616333723196032 0.8851137584099482 0.3738768649794213 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7839052431562131 0.7725822820879500 0.3728355200763554 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8920696127603137 0.6688827521467622 0.3714606377262644 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.5515581130572178 0.9963661127173705 0.5633678682977430 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.4424238674233255 0.0014156908818541 0.6292227994232175 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.5525685119197701 0.8853690826531472 0.6281913092995913 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.6704279881086261 0.7737304552673900 0.6270835611059414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.5521569338651255 0.3314101488275978 0.5655416399542359 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.4392018487624134 0.3397339525053071 0.6276283015843376 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.5456160971144554 0.2124405301602000 0.6284620729179036 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.6597858577339163 0.1074877393014042 0.6277432633193446 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.5566910029947187 0.6632211169574079 0.5648173932874658 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.4337482314583482 0.6635006575477357 0.6272700913654589 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.5576490774046515 0.5517867871069206 0.6285945543707898 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.6674574814040592 0.4541870689733229 0.6263765492220390 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.8812739112458678 0.9922389398175255 0.5634931420943426 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.7802945004168177 0.0062130878841457 0.6275789797911352 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.8927543454422175 0.8839811324385993 0.6282185248937923 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.0000355606765994 0.7791106825733364 0.6264267809160274 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.8943774300682573 0.3366044537651791 0.5635789773083641 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.7799696641593648 0.3395868902933177 0.6265627778730734 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.8857754352656803 0.2113353781542334 0.6266866653819244 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.0102308830216172 0.1201283519653401 0.6285655485158971 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.8832387422012320 0.6635129046602061 0.5639240013185161 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.7795673845937002 0.6706036843842835 0.6277407362911234 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.8899884752642929 0.5537759992483711 0.6269053194303064 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.9985565903352709 0.4436531933272547 0.6288755023354633 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.2224449434204847 0.9993177201036496 0.5636355175633113 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.1129544692866723 0.0012963096601824 0.6287372981817968 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.2244237825164985 0.8807836324226466 0.6289880419423315 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.3401821995290736 0.7840945216556937 0.6284088508541370 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.2220962822362837 0.3301648416971376 0.5659603395092021 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.1031149181895520 0.3388534172727124 0.6280833963234184 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.2221126813812690 0.2192271244155920 0.6290854977060075 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.3357887958361143 0.1143285900857342 0.6274647641153027 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.2178664024059548 0.6677271182120745 0.5654726021654264 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.1094773994738929 0.6662538599369686 0.6290386627407167 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.2211886835018879 0.5558621301058152 0.6268750453902938 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.3413817093782762 0.4523195729097953 0.6278110937314215 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0015087515178884 0.0029282580052013 0.4623855368022528 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2273158479805734 0.1109172991448145 0.4592994141870864 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0046987034967482 0.3388894134651688 0.4608445021076016 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2205773268463880 0.4462572394619232 0.4626235917109442 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0017744772410147 0.6624111604928671 0.4613387721792206 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2290557888383551 0.7801288031451737 0.4594870370389784 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3354268173619851 0.0065999773289279 0.4626229856198842 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5643225758167497 0.1170979687414400 0.4602333744538622 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3354801961113961 0.3312810435842568 0.4604629490733928 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5526948939054116 0.4401096232901084 0.4600036881808221 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3314395260114116 0.6672213253788835 0.4617842194146464 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5610320538727560 0.7784000540347045 0.4603711632473421 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6645580195823780 0.9947959720742264 0.4596772430996255 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8888496085311921 0.1083854495668455 0.4605979693991040 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6739684399355874 0.3388513853489903 0.4630879554186630 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8914511810168732 0.4399762832401460 0.4596373230868269 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6686173458141735 0.6615388652401955 0.4619555419361078 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8938641693012467 0.7763339492452727 0.4610204473155695 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.4356561460117454 0.7718189309398983 0.5387499080839744 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.6646061311258428 0.8912413590605961 0.5381883416223051 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.4469661727402453 0.1145391747737664 0.5372383611187149 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.6629008258972602 0.2179686289010052 0.5381743805585206 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.4404951216284965 0.4452381846699350 0.5381749999705456 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.6630648568752150 0.5586928412549477 0.5377895745765945 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.7785448335756825 0.7778214985115532 0.5393058743224848 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.9935394655358163 0.8839644743384263 0.5393471429460973 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.7704949906948582 0.1055795548357173 0.5376564177867362 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.0068894865388072 0.2278213019800618 0.5391566133742065 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.7785352291347692 0.4504853113186890 0.5392769138123803 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.0050208207718242 0.5553703129537011 0.5386065939519199 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.1082906038633740 0.7741073531570745 0.5396852031983184 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.3297980692331539 0.8899402843609470 0.5405274625849746 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.1189727183008015 0.1170769351432896 0.5378175213332499 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.3349654673401475 0.2218833214508941 0.5389017819654619 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.1109352301595381 0.4422649322275916 0.5369759262627778 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.3285125697370923 0.5530851389699917 0.5397501622396667 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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