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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 0.9967829136311015 0.9961608735787655 0.4091811623870120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1052004681450917 0.2208852776474804 0.4059890356355081 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2183885453237108 0.1032540059944969 0.4079882935385309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0014650849733678 0.3305017560618143 0.4078790617703432 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1038399258078838 0.5470307705340051 0.4073136519740326 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2188448047880679 0.4351941018988690 0.4107068547026476 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9925562876309936 0.6574769695112910 0.4095405987603518 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1116374686256815 0.8913798221644839 0.4058344794648157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2140104610565532 0.7681006062959532 0.4074717089010336 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3353679630838870 0.9989646853097024 0.4077712722430723 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4384044419757496 0.2210656974542694 0.4059972153677575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5522687744121151 0.1041193461253918 0.4088171954709726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3335086751274000 0.3317654735799042 0.4096264180354360 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4466705853254279 0.5530253236940617 0.4093403709280918 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5521956073105844 0.4378249515941671 0.4103663695643276 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3312792201867591 0.6592643454304591 0.4075477435800419 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4359560367777481 0.8806804106851657 0.4084801784468370 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5509126112177356 0.7710494400677924 0.4107284620416188 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6661901551881546 0.0011634665878938 0.4095764801749583 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7684615873515277 0.2157216692320662 0.4094291907659805 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8870178022674088 0.1086500978169432 0.4097734516376880 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6636176700056459 0.3351741700238748 0.4108555050557116 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7709456762336725 0.5513492184475082 0.4066100586526460 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8785031296614043 0.4360403313235630 0.4099564429748246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6661000164615682 0.6645306783366313 0.4106829961975920 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7735319945976454 0.8872590914188293 0.4055636248222529 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8779327363817500 0.7695337016594006 0.4087157018552041 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.7753035887943579 0.3332578496154027 0.5919602773156895 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.9014531532244217 0.5646268402993071 0.5944632056897753 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.9966901351399378 0.4415228303132234 0.5919203213736957 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.7751206810464317 0.6639269137892070 0.5924851846688033 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.8931165036106240 0.8901244731425201 0.5925212600757158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.0006498245507711 0.7758479706467544 0.5926586342032076 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.7815660502137716 0.0008849352517378 0.5916084438271993 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.8946125951386397 0.2266966378896063 0.5942352136713790 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.0030355035616826 0.1101843917818792 0.5915746586371199 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.1176197453623307 0.3420880786104916 0.5918855841484357 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.2192606281622977 0.5536168417835793 0.5909912553402158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.3342590010488923 0.4422776200383213 0.5900502284496372 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.1182647540343936 0.6764037630300603 0.5894878701780805 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.2333292183401103 0.8954889330612276 0.5913754861763918 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.3434936323253274 0.7883106830584987 0.5891829769322802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.1112773574591840 0.0026961254242748 0.5898770189849446 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.2251409469350283 0.2293223188573335 0.5914262742012388 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.3435133061195075 0.1197677842435306 0.5894465992143627 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.4569736157381383 0.3430493295476711 0.5893745551497248 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.5641371939115825 0.5591202140861942 0.5939666618942300 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.6708843144218536 0.4455021731702327 0.5917217867653174 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.4548048077048396 0.6740735191903087 0.5915391549980482 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.5650510337787066 0.8921985078185286 0.5940314710481790 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.6752021091283129 0.7817773043735508 0.5898882381564468 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.4558677198468647 0.0100085151728512 0.5902637072331011 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.5566604531151059 0.2319081234378332 0.5908237241622154 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.6674223098132551 0.1206684699810424 0.5914421440490280 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9975700852292830 0.2160364219077204 0.3975036116582586 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1058684215201505 0.1108383599520394 0.3986177476698038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2149820475896249 0.9963789821693348 0.3968309930797496 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9924571728238331 0.5489646561056885 0.3986857985638098 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1067618864727292 0.4475640826120871 0.3953288751171326 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2187074239581452 0.3336633300022440 0.3972502396972978 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9909467209265876 0.8818165460027713 0.3957378350667268 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1112870227064924 0.7776027311169004 0.3963152487430769 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2163749138421721 0.6596570508214369 0.3967060793027551 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3245764425033974 0.2141934194098913 0.3966328771691605 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4392577006354135 0.1074446433208865 0.3950047287415613 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5502181312075429 0.0038490202883989 0.3970845863460800 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3268859749582597 0.5457918355819922 0.3983508935528803 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4415240339365892 0.4366936292144853 0.3965818313726230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5535515759051377 0.3340458810396373 0.3980796957946746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3249836031468934 0.8829184972811583 0.3970392006910372 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4402150124892497 0.7796489453254305 0.3961324214334151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5556305434686984 0.6678428723302513 0.3951452720384803 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6648768402219276 0.2127805826735299 0.3957628265478166 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7722799270395700 0.1008624007191222 0.3960742657658805 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8793573098394249 0.9958195274180444 0.3980647470395555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6600326721641003 0.5510601029496360 0.3978616657542177 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7786935996381006 0.4447092828069025 0.3963115979288714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8906500515440041 0.3373871652101618 0.3956112082361189 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6596127925729697 0.8865327299954132 0.3951444289027777 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7824233804135112 0.7806009336768188 0.3965324235877896 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8894839066148069 0.6660639410094749 0.3973122750499168 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.7776073297570198 0.5616319504195525 0.6040573370275587 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.8948363850821384 0.4481004688902163 0.6016515164681624 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.0078825157168383 0.3414259645242358 0.6030544301417328 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.7782810359876797 0.8892427295609098 0.6044602903978792 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.8836273341452173 0.7748629558431676 0.6043526159846970 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.9989347688469927 0.6653398838700233 0.6043981468726153 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.7841442522225273 0.2232962506476283 0.6028578049782465 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.8973408389951475 0.1121887369490979 0.6030639229408127 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.0040890647234751 0.0108470783636400 0.6017009923885874 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.1143308860913391 0.5533982007748162 0.6042373813232530 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.2321153215782698 0.4491447504014659 0.6014207015798018 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.3327461415524733 0.3383797673732773 0.6036563050640185 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.1147904864753657 0.8923051417399941 0.6042958183750177 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.2284117257374617 0.7832822518319406 0.6033018567444929 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.3357488092600870 0.6648209869173897 0.6029485736664328 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.1145993165388102 0.2251042714782267 0.6043993529803555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.2290048694364931 0.1192161426144897 0.6029686487831588 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.3320039222113274 0.9977341538823785 0.6042753673726542 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.4465088465782823 0.5534924849653985 0.6040555431458726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.5599034079803651 0.4458657449656519 0.6016309721425772 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.6631943378112375 0.3339160253004441 0.6032240761927938 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.4517227342234552 0.8963204890249206 0.6043056297332968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.5566487942543323 0.7766858124965720 0.6013201874912510 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.6717184177080939 0.6711386179497991 0.6041482702642462 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.4411261882311683 0.2205917065086593 0.6039590585745489 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.5614812490777785 0.1188311612354751 0.6051500248157090 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.6623560552844734 0.9968682148964607 0.6044374456216390 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1052335378961583 0.2151562742009945 0.4359783602422064 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9917704839235243 0.2220276785462448 0.3748813605315376 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1110895350412937 0.0996698986798727 0.3757538791280738 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2180838980067734 0.9997375252797386 0.3744513936333661 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1093004431075646 0.5503126650827213 0.4386271879311915 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9913691982843820 0.5536170657691112 0.3746895702136381 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1021230914863955 0.4311849964127762 0.3730980163896074 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2215705421825861 0.3378018018386725 0.3728659003110113 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1089371182786593 0.8855822672452678 0.4394085120258185 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9976417473547416 0.8899982161649694 0.3730603318736812 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1109579663377110 0.7745628862791201 0.3749059185772885 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2190472175186295 0.6609086392842908 0.3736754015640855 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4431954879067148 0.2249956216873890 0.4377260040684355 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3332665109793983 0.2215402263725667 0.3756283199604653 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4423513033631111 0.1089313529111802 0.3735061601522433 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5593000211404484 0.0021584408297842 0.3732668825590351 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4406432248197924 0.5517969799407541 0.4358664853871786 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3230869901012409 0.5454509732091226 0.3744905506114238 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4393275400708111 0.4308388490448821 0.3762243779915406 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5576202820608783 0.3291635405045687 0.3750940958676995 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4415515106805865 0.8885955480340431 0.4388575734014413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3231302153513662 0.8876240094784456 0.3753366434994886 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4438951477279079 0.7703388806677711 0.3732816633920283 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5573618540594638 0.6624648415897596 0.3732354971544728 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7784268438939400 0.2255526689120014 0.4365987787418525 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6649223213705526 0.2195110805272107 0.3757825545808769 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7650561528478672 0.0979239018194524 0.3760580131191300 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8833252092515536 0.9992096694270776 0.3753218612174512 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7669299062948958 0.5472960426990247 0.4359613469509538 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6629009437605181 0.5490314210617340 0.3739939323922416 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7696327879188175 0.4312339546611778 0.3733470045004934 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8831565026330676 0.3317106224944901 0.3752238813691051 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7822463833557002 0.8921219693299733 0.4391107260668954 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6567779528898868 0.8845003328754151 0.3762124276396034 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7703283543165905 0.7739245541916230 0.3742666248951387 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8943504871439062 0.6736965867801804 0.3756927291910887 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.8991346064863501 0.5610867320903681 0.5627812710034246 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.7870343251278759 0.5651331690235305 0.6238977833564402 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.8963306737054979 0.4410220424530510 0.6274005590817350 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.0078027014297086 0.3462869615441610 0.6248109176933400 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.8910994588393024 0.8911665959102054 0.5622783547925133 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.7770822669391708 0.8896613669101876 0.6242423852325397 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.8865840627918218 0.7728712484503594 0.6253348576139327 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.0050165618146523 0.6726645869306098 0.6248198148887351 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.9001327366749379 0.2288509669622334 0.5643141206255791 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.7796072750043330 0.2321340067445503 0.6261290882882776 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.8916674707066499 0.1114629142749711 0.6255579854829295 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.0044255251198122 0.0132894526085076 0.6243448679725934 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.2266923657527668 0.5624148626080802 0.5645134571363919 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.1097538151022970 0.5580139438038714 0.6250587916453179 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.2203990408505267 0.4436457320442080 0.6263952983149397 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.3411864814039657 0.3449511398179938 0.6243240760529636 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.2307672995161529 0.8907343425189232 0.5614135627760991 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.1140061158219853 0.8981339185398844 0.6264020805033804 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.2312004292289893 0.7809970319598513 0.6243855787661474 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.3444695413353217 0.6754167349953075 0.6240173075846877 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.2286706098060084 0.2311907869125882 0.5621234826941576 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.1096299403486004 0.2243540903717844 0.6252180010215030 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.2233591871061739 0.1132044635437768 0.6239272896861723 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.3434736340498814 0.0058294376497258 0.6261791849486815 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.5566017742570366 0.5648682201964637 0.5617190455633363 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.4454225978319194 0.5573519726838723 0.6250342728058746 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.5622115457973071 0.4438703693608281 0.6236358757351812 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.6753734229912138 0.3349211336543385 0.6234186467843955 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.5549672329064821 0.8918308180872712 0.5627961873314732 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.4466626306078612 0.8918105932540241 0.6258061670712340 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.5666899351012163 0.7804953975951705 0.6268896740551906 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.6738764065814532 0.6734037476459959 0.6266911024674373 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.5633014949067807 0.2278749472829905 0.5644903452776926 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.4423013257179965 0.2222208395374614 0.6236059941126512 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.5523924659109216 0.1057665445607617 0.6273656905005002 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.6723760853579905 0.0019291011601779 0.6236871486574410 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9921116330962753 0.9976500958049959 0.4641057536471118 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2218013153062869 0.1143477824818253 0.4622394605743587 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9998029187928330 0.3336315230404268 0.4645839578341212 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2144124250343073 0.4441416485477531 0.4619885423536138 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9948577007233906 0.6583769366512530 0.4627639368620489 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2149752195837380 0.7736480832104061 0.4650664306751460 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3239341100179683 0.9976906358903863 0.4629865940757324 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5518893407352174 0.1109959774652842 0.4658806159561129 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3341660827753289 0.3327710058110327 0.4651699704650861 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5571120941212538 0.4400385592243650 0.4639982977969872 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3319302557985540 0.6627916930609694 0.4636155574586301 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5439043848343987 0.7711093716609848 0.4623924246540922 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6605412630825981 0.0018531204934546 0.4628480217965829 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8856989889771831 0.1014637486275679 0.4649187149819465 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6565419688052628 0.3289040258667622 0.4655015507696886 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8862409202867372 0.4378068860314649 0.4652579204543882 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6627149735894354 0.6624658281405439 0.4640410018885560 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8929378866419130 0.7799935213414763 0.4645893760138597 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.7882626169244722 0.3399937239933256 0.5343825619939963 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.9960118981414608 0.4409931465118245 0.5355715771030399 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.7869275922330412 0.6743759951612273 0.5359209356385150 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.0026522589175327 0.7805495107330808 0.5362807129309978 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.7763733111273509 0.9966204434323663 0.5347932195879155 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.0059970019580436 0.1092600669844191 0.5341819332365091 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.1141807325770502 0.3435563113490286 0.5341571905243446 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.3423441012168730 0.4494185114357463 0.5355747472019573 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.1109154489537878 0.6728151829554493 0.5360277521396286 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.3328258309342411 0.7777859186749843 0.5345385360492270 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.1173036212479606 0.0093411518525398 0.5377897501976565 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.3415838224164492 0.1126057633080774 0.5375603671516178 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.4431237810243813 0.3359244717112281 0.5369253889614867 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.6729098638769401 0.4464218053660288 0.5371055489986464 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.4545568469354299 0.6720038193211469 0.5347485397325086 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.6689469014429904 0.7858006613612838 0.5375747810763709 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.4436127725210189 0.9968553662512646 0.5375274097896050 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.6733058946946368 0.1117327941830099 0.5351431722905621 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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