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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 0.0000726074079681 0.0062346743809669 0.4064995800249116 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1064923375628752 0.2225965102533153 0.4050419843110120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2226820544779536 0.1093600843045819 0.4055674899865661 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0098253234545107 0.3432685385360650 0.4070249095541760 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1108695959341157 0.5630358055774689 0.4048295858223391 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2280740094840230 0.4520597552435422 0.4042662634682476 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0061213507201863 0.6765903206375168 0.4052583191329018 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1163703975365683 0.8983298369315550 0.4031992130073275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2239827425263992 0.7853961428810757 0.4043702430140805 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3391385515169424 0.9989477688065045 0.4043798033396122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4440118125646308 0.2265655096522019 0.4044649897732603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5583416307838794 0.1117131308823728 0.4044629556772598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3370462097509871 0.3415932994579223 0.4040112035086388 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4447416476681704 0.5648789479595133 0.4015508111316325 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5573272086735592 0.4490775736221065 0.4038415855848416 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3427033744427563 0.6759865310283311 0.4068853009025410 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4424933360541307 0.8862924103335930 0.4030478043035736 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5618468615859690 0.7796170726869402 0.4048420573181356 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6628564935872072 0.0002162676584539 0.4064160579277303 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7792599544510420 0.2275075182591429 0.4029327642360135 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8907697566229972 0.1140346351720335 0.4068418646575421 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6703857331168027 0.3379236908856991 0.4066808399963071 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7811605257117741 0.5578022144310316 0.4048013965633827 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8948970661539729 0.4517337445932112 0.4047186889452808 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6687945890932175 0.6685358652932319 0.4042290014163727 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7764637632392315 0.8862485638233440 0.4030741960217482 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8922813421440358 0.7875284882142544 0.4044778398718595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.5449931265847218 0.1029962732525883 0.5965454862847631 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.6702833678413666 0.3364222905283948 0.5961517532255320 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.7789139810276834 0.2145738355162955 0.5930934789049058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.5544468117682713 0.4348237764417356 0.5969330774174189 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.6653840464666825 0.6600642510797635 0.5969972255737175 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.7768787753242059 0.5558146809439101 0.5959857159071359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.5512058308080713 0.7741835891697303 0.5960300335591895 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.6620804279323435 0.0034078211704344 0.5962440055642683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.7715556111607211 0.8822376712119023 0.5966931066581399 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.8830332322092442 0.1086305802976233 0.5957334391276894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.9996332363160498 0.3292357728398184 0.5983517129730669 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.1020236151293002 0.2173295719538559 0.5962680642527979 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.8824287797112470 0.4374000080607777 0.5969976518473229 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.0000670066967820 0.6645648019895615 0.5978736245686397 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.1042118593803335 0.5482352712001828 0.5937221689894366 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.8828314461925435 0.7714974587248171 0.5938764056461023 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.9961710728931046 0.0008913336096853 0.5972535079332379 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.1086581573542621 0.8885691201066757 0.5948976923786816 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.2239232416544865 0.1124524603015484 0.5939169833930918 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.3341450208282965 0.3247586665480272 0.5950158642110359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.4388510760314979 0.2174321758945089 0.5943517899160600 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.2234900684496898 0.4436741027899651 0.5962134143401135 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.3360084564263961 0.6648748561671005 0.5980242648080670 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.4429416137130521 0.5507860770478583 0.5955867983765576 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.2257753019172379 0.7782645233234698 0.5941281304990489 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.3281922970887721 0.9983926238494710 0.5978080238838990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.4463058509645949 0.8893353368458292 0.5933864295708119 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9986328559063906 0.2206469656327024 0.3917860450084988 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1103857592237308 0.1168791589448234 0.3926690200512780 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2211378785055116 0.0005269002021202 0.3944908760234713 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0089186479067967 0.5640561822932730 0.3908727386335822 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1205535149188253 0.4523908159001923 0.3934602069538427 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2302369492096356 0.3357015477969627 0.3935834939100061 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0004434550709595 0.8889945667576786 0.3921625072153964 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1191635319441563 0.7821058353052592 0.3918676108873633 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2250462505285199 0.6729511769054335 0.3913516128931310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3343782502083926 0.2266069992077814 0.3942165909856742 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4446206870081765 0.1137946425178331 0.3937187150776512 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5568849398123683 0.0043208347591558 0.3911734912148942 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3316713880012833 0.5623254308925302 0.3938336377276404 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4503573052180470 0.4456500977308823 0.3926852705167566 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5594463960443150 0.3368458872854330 0.3943448870511894 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3434346616737710 0.8963739092603672 0.3944656468992309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4496441702798227 0.7863232559649683 0.3920509584902131 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5511358214392822 0.6642052556360329 0.3907642162113331 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6678910279943007 0.2270619245150340 0.3915121274169374 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7837193997658620 0.1096085393597022 0.3919955017112594 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8896225341518954 0.0091390850699848 0.3924277667019556 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6664084026201377 0.5631221972229534 0.3911027606136457 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7768614451124779 0.4406616400412084 0.3932711659954812 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8938526533097018 0.3312696568226955 0.3935438007355057 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6672924134101805 0.8967766500903972 0.3942564212882101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7832481084521856 0.7872414257712672 0.3927096564929646 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8955023334526120 0.6745986260592099 0.3936097178458495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.5465799663475517 0.3258690429227271 0.6055074768948649 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.6623925467324303 0.2219032122689166 0.6062973606940685 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.7753909044358341 0.1135055479339453 0.6054847952596802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.5557808132972480 0.6584561580455257 0.6078521729399576 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.6717359299734836 0.5582134935657644 0.6087383313331040 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.7786752016803049 0.4375404247970029 0.6082032256563654 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.5517750696572549 0.9959759042036439 0.6053960904464532 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.6664022703357875 0.8852008445921153 0.6064837611892248 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.7767528956710888 0.7792827257627478 0.6071822024064865 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.8854499674771461 0.3362449238734002 0.6053764823425157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.9926929568913806 0.2157029060745675 0.6090974191567500 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.1058032799716962 0.1125712109527540 0.6063332015597237 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.8851378812947610 0.6586519824902568 0.6060752378184243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.9988390036627249 0.5475887979114809 0.6088313084972516 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.1087400171904522 0.4460840152437447 0.6070434908021195 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.8913301828457746 0.0003656706400467 0.6081685208726050 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.9975422962207259 0.8915670376062483 0.6087405458844889 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.1160146071820266 0.7816456785257049 0.6085434351791797 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.2270279338130417 0.3336578542173673 0.6055443802178491 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.3263465634443501 0.2180645293017872 0.6053671465588217 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.4417227304524212 0.1060016289063776 0.6054025332641831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.2149044120139650 0.6570036266605868 0.6057431514639436 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.3323988853660311 0.5471519905386525 0.6075881627124294 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.4461045865924300 0.4430160387167342 0.6066399583077009 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.2214069288100661 0.0026992287223831 0.6075294732198300 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.3295086250775066 0.8904630143584918 0.6062539974392801 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.4416919914557577 0.7698471999431409 0.6075239854157889 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1063144490439000 0.2215343865570123 0.4348272365128886 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9992526025923713 0.2221294065859701 0.3700087935083976 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1156286878312851 0.1058691132361186 0.3692938346143046 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2282849442684833 0.0052958178295197 0.3697707841800728 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1150370816000379 0.5519292267220571 0.4318196329087167 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9969733870326704 0.5581365522561996 0.3716979167574155 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1157365061619902 0.4443815760119393 0.3693752858767299 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2262861026759599 0.3405921122308845 0.3712683825792597 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1110419969784227 0.8982670576644146 0.4341571817688350 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9930984432043177 0.8912911686833183 0.3719244215135188 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1141907878141630 0.7833815510858553 0.3700634914366592 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2286719187437475 0.6761860040100782 0.3717820604690023 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4438498501923885 0.2280157547336868 0.4347166231740631 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3289916844867031 0.2203279808808371 0.3720699968143691 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4507700007387881 0.1078549092505965 0.3716204738625625 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5603978360953848 0.0080441925779626 0.3719525324740975 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4422794965251554 0.5522388682395785 0.4314974137188961 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3362549819681168 0.5567421456510099 0.3721103565823876 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 128 H 0.5624457257666098 0.3462202036152529 0.3710256618230057 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4519795952875902 0.8986726978561096 0.4320449269159032 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3338136119618044 0.8904190359737121 0.3685194941014930 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4398520769139778 0.7713522755005533 0.3711858683025194 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5604717084394996 0.6778479676090799 0.3718242463593074 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7749959927567989 0.2235789542555694 0.4345723495044344 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6695683579904639 0.2283964551477099 0.3705643118550880 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7759328810319874 0.1058430758101243 0.3698950969731936 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8955929778216140 0.0001605084064852 0.3706785932875429 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7765050084975811 0.5562658301362375 0.4353013724968282 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6656874406693657 0.5527698310279809 0.3690613133779741 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7803181057817864 0.4464153855486774 0.3697847105138128 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8940012534759384 0.3367127975866733 0.3691130342671384 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7772561604282542 0.8912807810784799 0.4343835473521305 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6680740369641818 0.8926530571578050 0.3723416281362928 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7757066884051071 0.7726056860717588 0.3724803470476459 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8960303831419903 0.6680937485445896 0.3706686543248429 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.6571392915021670 0.3277695464015903 0.5686145217778282 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.5475301886075291 0.3237985492150872 0.6277962579041203 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.6644101581364761 0.2216874398864094 0.6312108111909176 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.7771228566896174 0.1132555978815536 0.6297576040792197 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.6657811769308948 0.6590719470124508 0.5671387088317471 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.5516684192002902 0.6681969826957855 0.6279714823332656 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.6666002131578891 0.5465603990197372 0.6282299783984782 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.7745338272134189 0.4460191700142912 0.6314513571567459 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.6641978598441755 0.9995877000346228 0.5670813007138097 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.5493546248876694 0.9951492253486862 0.6283243232619128 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.6623970047764350 0.8796664363845262 0.6312977012607012 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.7756862308609325 0.7718871411800348 0.6311159329696437 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.9956013464740627 0.3335737991951605 0.5652441938584297 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.8907044473777848 0.3357461290076930 0.6284993046791827 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.0038933926999078 0.2166439837863461 0.6275670424837032 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.1139942948420364 0.1084574094611633 0.6293244020873884 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.0010546556907111 0.6686394686467185 0.5647378576545912 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.8904623290953690 0.6676581695670574 0.6311922047815564 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.0022087811216950 0.5524579289648798 0.6305206983012783 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.1132901873640331 0.4433508339225702 0.6282587686455153 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.0008189912664560 0.0034823511444530 0.5650501767681679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.8788054800668399 0.9897271845321539 0.6284953991348333 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.9945832613448991 0.8876944049414059 0.6306433412656338 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.1053824959828183 0.7724558696706220 0.6311350513180120 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.3290354218357651 0.3260163629274221 0.5676936934556924 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.2148958153604207 0.3291659751644190 0.6287908420835713 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.3318811807188075 0.2182858434374503 0.6306688167284310 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.4518326483810599 0.1186648256213287 0.6283387515981422 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.3300657466030114 0.6624728272168927 0.5679670809503087 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.2158741570276864 0.6684624587277732 0.6278378748261023 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.3353540695553003 0.5501822118073891 0.6288856429934133 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.4354161953650313 0.4380231676409677 0.6282208736621615 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.3309351535709387 0.9927427487160052 0.5683171638498125 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.2198670218245087 0.0015847222936499 0.6309216137093907 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.3291925785826725 0.8808485956908499 0.6284246530670401 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.4485548571645033 0.7779295737043657 0.6276441756427091 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0010724492809958 0.0030940484479014 0.4599062354025043 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2240426139017732 0.1072174975904733 0.4608315228788329 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0038964155547710 0.3425724449878060 0.4603393530710373 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2257930360614457 0.4404146545559434 0.4607129992477932 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0045361042229737 0.6645685240401994 0.4608567492775617 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2174417333374828 0.7779367149750935 0.4603956568882477 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3267407788129370 0.9969930525751841 0.4589810099537230 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5535646316637015 0.1169876819019168 0.4599352498263088 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3417704349149596 0.3360309541321594 0.4603933795206461 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5598068314120201 0.4428405450567827 0.4583622050555479 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3424317266087129 0.6723783575636210 0.4594247214289224 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5606504194958548 0.7770820791443148 0.4615011507828287 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6691349287337909 0.9969233069499220 0.4606636222916516 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8904365546430174 0.1173186401702991 0.4584672450358915 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6762846833760464 0.3391814546351873 0.4601008811403453 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8962325634531638 0.4450595420393395 0.4604612494351836 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6644426772242432 0.6691339633037767 0.4603096463873805 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8881871611888990 0.7844573660570752 0.4604276344741707 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.5614050698314258 0.1145650366110746 0.5409765421388550 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.7730019632335532 0.2236981230097249 0.5414424926423629 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.5559617631848325 0.4461419605692703 0.5420288840407606 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.7739446701491652 0.5546045933428397 0.5411482972870690 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.5559057707573369 0.7768087199705112 0.5416122957896060 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.7774729034345833 0.8850469679330837 0.5395817937245433 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.8879814164638563 0.1072362300446757 0.5395503534289631 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.1107786328860530 0.2158443666593700 0.5400256712655416 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.8902874353240653 0.4430685912921448 0.5414451419965449 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.1002743224824762 0.5467254167809560 0.5412236022908095 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.8875692214642074 0.7801759315485212 0.5413017604810845 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.1085967705306378 0.8884102139987479 0.5409820801397868 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.2223239749898187 0.1080088774024732 0.5401267945883482 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.4423112666258688 0.2258066718317685 0.5386133075935197 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.2223357395891433 0.4398432209610832 0.5416490313860379 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.4384642072890035 0.5479817813877736 0.5383717908596342 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.2211647598333486 0.7759527784389694 0.5420644459794448 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.4468707803775434 0.8844684856805480 0.5408576848226577 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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