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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 0.0000248539096874 0.0003219128396912 0.4060895430781848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1064260549786679 0.2231758078304174 0.4061918535279357 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2241372768585026 0.1061373359591941 0.4078178836281030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9974238313184783 0.3337195785966972 0.4043086397146159 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1051976154642594 0.5542490754552302 0.4053987545941320 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2173496674312207 0.4375033527455748 0.4060919791038725 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9981832942719668 0.6682288491400838 0.4042363630506454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1167334946236844 0.8947987580674732 0.4053228832174230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2222636602819874 0.7841042973969751 0.4058148613862054 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3258920988352137 0.9941757657177449 0.4054880246070791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4467706605509311 0.2234125014475031 0.4043094016314254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5521749619014085 0.1050343687393002 0.4056361717337038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3305219003491029 0.3322902769137163 0.4071826908352552 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4433629793375225 0.5511046233845565 0.4031227733487590 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5499074587415053 0.4432174150071203 0.4049545470057451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3295684979397854 0.6698489133651893 0.4072043445665943 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4435639695659198 0.8841695245232076 0.4031195902779766 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5519642945762503 0.7721852931087717 0.4065274096215351 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6716374807719887 0.0027519010519372 0.4055645252246450 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7776371204827256 0.2169468748147317 0.4039178795974366 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8938332728847060 0.1118741805674706 0.4047725330785341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6617023868769523 0.3318049783542052 0.4063704694807398 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7784426787598728 0.5507434627012768 0.4041584532182995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8817348193245913 0.4403049373320967 0.4047905213488427 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6636070878474791 0.6632885155295598 0.4073988302171304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7775682701755213 0.8918942692149704 0.4032173475122071 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8858624991853042 0.7712549792655566 0.4061596411300999 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.6739106087183976 0.8940529376523361 0.5945102223193901 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.7847276130341931 0.1164344957346565 0.5947729120460299 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.8836565075218418 0.0001735283445662 0.5943448634908997 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.6702008163537713 0.2175044225719009 0.5942285535434109 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.7845280704631579 0.4466792478780982 0.5953713387376086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.8909493698908086 0.3280961575083497 0.5946195826784835 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.6746054015321937 0.5613076428911932 0.5936331696918304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.7858085681275957 0.7820094336356147 0.5971126040183765 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.8890294623606516 0.6701479313377905 0.5920789406150611 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.0076186965341237 0.8906487542908477 0.5932939190065529 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.1083887444119565 0.1163791357618934 0.5940934713028293 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.2234396141356385 0.0060365485560373 0.5919274235958657 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.0026442646898430 0.2219503304916403 0.5931957954935636 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.1124034470222957 0.4482596929025861 0.5955828074463847 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.2212219078304307 0.3335890349396884 0.5955159723031158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.0038458952850164 0.5579548489106458 0.5946028483913084 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.1093811776152697 0.7776350446142162 0.5943866890935693 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.2283119046159418 0.6677470331322435 0.5944958907237268 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.3308278531009738 0.8867776093636627 0.5925172236943209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.4500185591777168 0.1088976803049449 0.5969438427547529 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.5515210571422446 0.9937789791914279 0.5937234207018968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.3320899569532438 0.2165876933280679 0.5955807090189065 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.4368455820383097 0.4385488903966349 0.5955370566154732 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.5580751823047333 0.3386951742072763 0.5947202733860234 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.3294013807338096 0.5572876566113252 0.5943639869509073 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.4473687031802237 0.7719438173298306 0.5969733562063159 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.5606451341868184 0.6657248556796319 0.5922020586274709 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.0034035882159186 0.2273399726568492 0.3925402345751502 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1193670976768961 0.1162396993243439 0.3922853559737989 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2147730078154140 0.9940218759601981 0.3924434554930258 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9977874030811136 0.5484094673543655 0.3919753731308682 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1104283082157130 0.4435777719123540 0.3927401688251746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2206162099468984 0.3396567147421434 0.3926279379719264 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9979256467506578 0.8877168158699044 0.3923349265838536 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1141781446261105 0.7734624439975752 0.3947251980666966 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2177424059898663 0.6660789398418065 0.3942888830800454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3368444566652322 0.2243553255277045 0.3921884260450236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4417195156308157 0.1166001618871994 0.3920288534990186 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5573980681101512 0.9972447811012334 0.3937871201511530 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3288264578790922 0.5575288808483252 0.3958859387108254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4420912862708494 0.4472542395791251 0.3943219341843798 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5595027872873878 0.3316139020389259 0.3958305626974767 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3369135340030371 0.8911325589487658 0.3937793234491662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4495550212083603 0.7820142123864158 0.3952843240162760 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5625749091326713 0.6717063762067680 0.3953348123589781 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6645020149264372 0.2245878219044060 0.3926045441967342 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7780842601331458 0.1052269506919364 0.3942622664903184 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8884682194925501 0.9936325785272798 0.3919788496004034 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6603326384377319 0.5558248805827141 0.3923408137099972 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7754032669129681 0.4457110217350119 0.3943120761312631 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8899023702007827 0.3301492293370523 0.3944636956254061 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6675079782656425 0.8900594282932657 0.3923236496652930 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7733011620924967 0.7731674535337112 0.3946486615377042 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8926243772944504 0.6725170350756742 0.3931573410262514 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.6676471996367064 0.1056759579334154 0.6071825277626239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.7722195319855780 0.9970941591429792 0.6049261133596251 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.8810625297648446 0.8831889464807960 0.6045309886819443 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.6697198226762209 0.4505179749826604 0.6055105888672460 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.7758787942388489 0.3393844020631880 0.6042290864407817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.8853550572653969 0.2195538412574292 0.6065480114711058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.6620679321364131 0.7766465575753131 0.6060034592577492 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.7793932344937717 0.6637326522531789 0.6065074805944487 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.8936078700170255 0.5528270153912950 0.6071820065367948 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.0014913745380035 0.1051061376705664 0.6078046590100459 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.1160533988397750 0.9994344616313714 0.6041660400749093 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.2237239160842689 0.8862829282190716 0.6075563987315435 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.9966896183392113 0.4473426635117499 0.6052685259758603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.1030122491894258 0.3266562509805345 0.6041177030444567 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.2191056768138269 0.2247355948674633 0.6065488116427113 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.0074384135558425 0.7816752850508447 0.6066125620047574 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.1094739479075289 0.6665569535626826 0.6062718498106151 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.2141474431645030 0.5495084558344822 0.6053391611224105 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.3317746121524208 0.1160528184251100 0.6041083520936305 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.4468977943736178 0.9957102310263586 0.6051098544061307 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.5488037528468092 0.8847508051831451 0.6052693344795036 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.3377718469115963 0.4486027322638393 0.6045042079911862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.4451288865144928 0.3299876869986417 0.6058053590127398 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.5505868882756773 0.2205019778396047 0.6059756757171373 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.3274604114081845 0.7765809827755862 0.6056070325805610 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.4450755480578154 0.6665190745727255 0.6041313730802436 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.5509967324840747 0.5563506640853934 0.6041355677364998 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1120276234203215 0.2278976147106628 0.4362513328796912 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.0008355751067822 0.2250012172974582 0.3717151579501464 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1058257081925833 0.1100762574496931 0.3717658280263476 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2254913938030501 0.9980717254640654 0.3708216367636188 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1040834825369808 0.5499029872623723 0.4340157999467524 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9958937523150345 0.5489039507291255 0.3707811112423737 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1131049474465036 0.4434987660898609 0.3707138064530559 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2289526797067396 0.3405280385689282 0.3718771932296817 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1035757421552616 0.8829124060107367 0.4362423343474687 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9960816930311087 0.8836128804008901 0.3711134767469275 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1102717025527743 0.7799662925579640 0.3707632846732773 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2292000618486379 0.6695405767966015 0.3716074155283643 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4506726990925506 0.2261195642730868 0.4365050047356909 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3281355328985329 0.2166019239586280 0.3699077170169875 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4495348366706791 0.1139294063568733 0.3710654811867549 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5550618842268374 0.0087871145931023 0.3719815425878004 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4453867575514954 0.5508456149790303 0.4333243062788562 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3373863377955449 0.5612707464827982 0.3702571688423337 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4502703728728386 0.4448678111822830 0.3725708528212927 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5618506201752624 0.3312185958663378 0.3731146612133764 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4461822782237934 0.8902076218742392 0.4350219998862479 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3232735460506733 0.8863072239205964 0.3698991262272175 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4402710524507914 0.7751309741316573 0.3733589931829118 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5581878324142898 0.6705130565271226 0.3714626194360855 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7753853076047152 0.2205158120390485 0.4340215409774278 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6632483442502204 0.2182311337170760 0.3708016590578271 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7745362004144809 0.1060604170710900 0.3718176646368758 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8931941677537489 0.0005517101976585 0.3722749253571815 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7733410926819956 0.5588339558784831 0.4360798710804897 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6614324733512895 0.5492180241432387 0.3731711261385466 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7824223402896437 0.4438913120568254 0.3706822126917853 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8924872703051439 0.3314526610051511 0.3730961001592125 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7738651233491058 0.8845252672492857 0.4326835181668476 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6664241928513008 0.8884096515798312 0.3720767397041654 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7814344114288527 0.7791400391733149 0.3714671679484179 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8906815654047661 0.6730726904812159 0.3706121680990900 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.7796360371702632 0.1069421665975489 0.5656051004682685 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.6606213870391375 0.1152131021804366 0.6288243070778929 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.7796546486654450 0.9913093192184343 0.6302363243913217 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.8878217123604993 0.8882593871205023 0.6301984259376644 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.7761930440290824 0.4498570693321427 0.5657895722870164 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.6691638933875687 0.4505815903263770 0.6285548498651853 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.7776998141153005 0.3253762758372752 0.6297720103964700 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.8907599418316722 0.2198605539524644 0.6279187064478539 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.7743074727320370 0.7772335632479351 0.5662772507352964 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.6644521714030924 0.7753713996409128 0.6269576603697299 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.7788777750605421 0.6644800052579343 0.6273456320639763 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.8897638173888150 0.5532128468397390 0.6281464193301259 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.1161335984595890 0.1101300709991028 0.5635016639439248 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.0037302703467853 0.1171790149842071 0.6297693840326100 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.1107862478547768 0.9988063018795645 0.6267849642090165 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.2243514983117458 0.8959451002487806 0.6287358844519684 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.1088300912730607 0.4395881529988503 0.5663157238230083 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.0047075617952568 0.4503775006360149 0.6286936780304224 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.1091404347067731 0.3234855400183633 0.6294141775304870 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.2228508235526385 0.2294999692064661 0.6284860392082736 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.1129014997843622 0.7716645999354292 0.5654255764357711 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.9921632457250831 0.7775508743316785 0.6290441417257565 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.1087950276834004 0.6564161078609242 0.6278162555824262 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.2244905136917147 0.5651261589187997 0.6275825472316328 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.4401940590387489 0.1074338743652964 0.5641126518856757 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.3296278925113514 0.1061014686983033 0.6279750360510776 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.4436800824336027 0.9987825505690751 0.6269489820874448 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.5583210452650093 0.8965886842324394 0.6277366529711148 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.4423438007411595 0.4428038629964209 0.5655808134180622 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.3251222281910359 0.4461222019102687 0.6282626968530671 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.4496810031343013 0.3273294456203016 0.6265216938198702 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.5653084744416379 0.2259844542726578 0.6294048177179297 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.4464306807286004 0.7730008147856620 0.5638486394146907 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.3359921677255058 0.7849286159120564 0.6290261837784237 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.4419087331759628 0.6645392519219345 0.6298560325446655 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.5623910066276132 0.5647583541579193 0.6270223009526186 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9973531488776086 0.9940093705481434 0.4618942137047998 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2251082003580973 0.1168001197823211 0.4605488873496097 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9933522873137433 0.3293125644055621 0.4609123774532425 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2153292309438204 0.4425475472674717 0.4608533104549508 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0035367104073973 0.6723864513706844 0.4599228360712989 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2214361281971380 0.7771770628669572 0.4590821052020915 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3331569566195365 0.9986262700720924 0.4620043096089790 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5462887011687776 0.1040427038006300 0.4621145965775719 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3303546117260176 0.3348749505897071 0.4626493334063074 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5620008084616399 0.4496443509648965 0.4600705285966078 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3370529920460038 0.6662944525544241 0.4628195539675965 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5534649119480811 0.7833158019832993 0.4598346437362440 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6580925084573498 0.9950805718043489 0.4616103162960850 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8902057900633282 0.1052271944067549 0.4591405918326067 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6626269050589152 0.3385736377919516 0.4600244470519973 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8889250137515353 0.4499740304606432 0.4594955995572239 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6607686224586453 0.6624711580318599 0.4591931533069860 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8810312000687809 0.7722809402943400 0.4591832944596121 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.6662360496591873 0.8841865695275578 0.5403646142125517 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.8960971282697344 0.0072635798803813 0.5384164166731285 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.6704747655273907 0.2259032342545965 0.5408989116038101 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.8900038434318175 0.3406590367329430 0.5395421498524091 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.6653395893041807 0.5605610638928693 0.5384321956511130 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.8814274457205271 0.6599641641618706 0.5399960759253910 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.9989829126321470 0.8902236843622574 0.5391709562226058 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.2309169399585041 0.0063091352633090 0.5404847460773033 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.0054969131258402 0.2246700445668399 0.5375193326686568 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.2278498707376805 0.3314169811682506 0.5388191351044351 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.9988158498348798 0.5571590854028297 0.5382717424751877 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.2145465031279551 0.6601812877972979 0.5388551752519810 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.3399598030250320 0.8936429314170279 0.5392602159660543 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.5535295094153760 0.0033340574817411 0.5378930867574304 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.3407103854519146 0.2253683627316304 0.5370824395433279 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.5637424805438808 0.3382097770730985 0.5387745334749796 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.3348780804547654 0.5567131010389681 0.5407335957764883 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.5593430931082054 0.6739181535812839 0.5390740643893412 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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