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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 0.0035368205750947 0.0039577815458589 0.4041969145820258 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1159892940013443 0.2187993349782561 0.4051748471527841 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2223123243878549 0.1122561331201130 0.4042453406646480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0045337972157841 0.3291157477466066 0.4062421307858324 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1051429605445465 0.5503266457220419 0.4049876158310899 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2308164908372210 0.4475039655969346 0.4071642323597249 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0040129002487604 0.6663317195821066 0.4063513213697596 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1154846661886188 0.8807671019644393 0.4016434544627845 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2326624810309331 0.7824219502522725 0.4046093081528065 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3389510727381275 0.9938168958466265 0.4065949881703872 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4376314863108134 0.2144893289698905 0.4038190288466689 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5557072170095021 0.1052095604954088 0.4068463765931544 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3346553492272234 0.3323667787747139 0.4060135666188202 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4386143809640028 0.5495884273695477 0.4034362190894981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5518743555497118 0.4367253578500644 0.4058510013012742 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3295064082773689 0.6634978933889040 0.4045347593782565 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4471720881615552 0.8926073349005480 0.4036482889197120 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5571396674797181 0.7792651945072049 0.4059604341872858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6747484951455690 0.0016213089571105 0.4056186358288688 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7759229585635197 0.2162665196834521 0.4039869599655745 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8951322632689693 0.1088109073138310 0.4060385840350337 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6700192844129238 0.3318569347646300 0.4066511538827185 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7746620072074794 0.5546304814252447 0.4045695953341829 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8932973073554380 0.4425874697445130 0.4064218779206276 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6654430710253377 0.6687816309239109 0.4032274515573103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7828095836520718 0.8895296446476023 0.4047998937935564 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8869043066240969 0.7743921733408925 0.4049564152071061 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.4467198272392443 0.8882398255730685 0.5963883278741875 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.5591474947100838 0.1176991294356116 0.5962145792132492 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.6614009915666478 0.0026381416824202 0.5936318993556090 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.4400962561459028 0.2189717977135430 0.5945333724941106 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.5576007335473264 0.4430102481503468 0.5963242758014101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.6629131635702054 0.3407069789444997 0.5929085709836087 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.4399418850576811 0.5593613349982399 0.5929719798583262 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.5561088117744286 0.7827828099968190 0.5954693692653824 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.6707202270014915 0.6690790758110292 0.5934795930569949 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.7783246574485466 0.8928588461066841 0.5950934137952038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.8904288566169668 0.1139707418096388 0.5947749218752831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.0016439899537022 0.0061829338021521 0.5934330537914148 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.7847358161689300 0.2309860257470656 0.5954519117296940 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.8892427710308431 0.4493476960459165 0.5980531612062123 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.0015486163252981 0.3417465531244606 0.5929421070725561 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.7784170372043855 0.5627025200283884 0.5943190198232681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.8934850232636413 0.7844127058166140 0.5950499490244434 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.9919807569327520 0.6666958915361664 0.5934667250512529 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.1117952974766376 0.8971859012498241 0.5930145594729016 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.2168067265231731 0.1085708269241120 0.5981927298746225 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.3313472858340967 0.9965761119383608 0.5937190945413634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.1152769714412194 0.2295636650960470 0.5932588504051551 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.2199631319193498 0.4400598689349685 0.5967572706845549 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.3305535951953655 0.3306616308324190 0.5935598785248692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.1057882817832505 0.5588086006212046 0.5948815433564727 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.2236687000332001 0.7791868532808848 0.5953324247710475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.3262689977605792 0.6630552493946411 0.5963231560435862 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9984235359852391 0.2167648756772257 0.3912603221214407 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1171071118629787 0.1056002750867269 0.3930460152933686 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2250631582124852 0.0057327414627862 0.3942491235620896 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9996814650387266 0.5499905335643349 0.3942779885333391 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1154873757045167 0.4351485364885289 0.3938401560902650 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2253945211915310 0.3270036226300539 0.3943268814441129 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9954959798050060 0.8843841856542523 0.3914788999677405 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1124227531945424 0.7691767525510582 0.3948176885000956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2289066745737790 0.6671865792070546 0.3930142018833280 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3372904292816630 0.2179316416310352 0.3948953503892703 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4451880459676570 0.1059399439096549 0.3947545722542733 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5589480766635944 0.9988693853771377 0.3910319980653542 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3308577581605803 0.5533678445536735 0.3930948549929438 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4492344015615787 0.4459226280542858 0.3926621495506878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5490919172200588 0.3259384091645564 0.3938305314894701 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3272147471117958 0.8841938750614470 0.3916211454476496 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4436613435156784 0.7746124168284958 0.3927598467798464 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5591303520362236 0.6622306673842742 0.3921770612070564 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6732620133023893 0.2268756778755055 0.3934150359972451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7811484873915917 0.1126762095126550 0.3911244280979495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8924587747455983 0.9961565660275521 0.3937543049990990 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6731861077956145 0.5554199665089189 0.3917122940093243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7842186137074507 0.4414641076955605 0.3913480945388922 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8955728590661168 0.3339226921804435 0.3923224552375302 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6612621594628209 0.8838941097712746 0.3931825172519987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7792829830814240 0.7681667643822534 0.3937460872658503 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8988550572709902 0.6705153659535662 0.3938950297100365 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.4410274222165972 0.1162193563398983 0.6087477683092817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.5551413905534521 0.9966927824969755 0.6065679175670343 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.6665072276730243 0.8946432196074692 0.6072725071838782 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.4387637061136072 0.4407384848803504 0.6050517584080362 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.5476436127316168 0.3326020237042406 0.6079261662911499 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.6727497691189929 0.2307687407495485 0.6073606733376105 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.4475121355555448 0.7837672642341939 0.6064690937304382 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.5450202116050805 0.6619147579408171 0.6083768014409576 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.6661613968295665 0.5630584247907729 0.6055441099463877 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.7754995667053307 0.1151056990942951 0.6090316199404601 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.8882370470669581 0.0082659915742217 0.6078090279578970 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.9989820773637400 0.8925743682927355 0.6082886291154413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.7780850967418492 0.4521538395663381 0.6057556950375446 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.8849764862849900 0.3321094746363912 0.6073130440662228 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.9966476544818248 0.2215899840316554 0.6089769460328753 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.7763450631141109 0.7773984687493427 0.6073956124132185 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.8791962290133193 0.6642306605950659 0.6085529427715948 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.9947166209159956 0.5577874555578027 0.6064052957859086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.1125953268397588 0.1092287128367364 0.6071858836379088 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.2219885097862528 0.9998166345249420 0.6057847314973855 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.3325196304431860 0.8897274247830755 0.6072571770105574 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.1016204890728641 0.4430169310644479 0.6070028502005047 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.2172694304016204 0.3328761609786249 0.6067468653811726 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.3328963330570925 0.2317124566696453 0.6084747685579519 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.1050668767206649 0.7754085445372996 0.6064399274799680 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.2177553633665169 0.6739648375316167 0.6057854412086773 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.3297222559703197 0.5510323359473505 0.6063639984214678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1178278353007030 0.2196395027620560 0.4340662910151403 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9936380316434970 0.2236243765830661 0.3701875039628382 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1085708873271363 0.1055835504582540 0.3725782192037558 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2309648961415026 0.9981455965763411 0.3709034126241008 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1163719492262377 0.5520140249460005 0.4326097334872472 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9925870123820683 0.5520931694192932 0.3711314986792319 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1147361304803747 0.4348626468990456 0.3688775006960611 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2248767766419799 0.3388330428406683 0.3711843216219976 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1090363335844342 0.8821685138833052 0.4321814265602317 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9978381907142080 0.8860531140788067 0.3716037207515129 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1092141643594676 0.7688190761499711 0.3698147637162348 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2225198100786043 0.6646821370508860 0.3707699246794570 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4419751354474888 0.2149657469389488 0.4341292320011422 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3362642401986203 0.2216279478724658 0.3710162294053287 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4446582375324093 0.1040451567063177 0.3705046904824749 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5635138984369329 0.9982138212711538 0.3713998825068638 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4479469409230776 0.5500441975352746 0.4323762002783631 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 128 H 0.5594959594221172 0.3336870342085032 0.3721401214585159 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4391505005259130 0.8826025658654528 0.4340172843533319 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3362076548824918 0.8911227486561494 0.3695687206095645 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4476340331930915 0.7695117188614257 0.3710776509639387 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5582541347954125 0.6661210099991492 0.3690540403770172 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 135 H 0.7723768016872044 0.1001113353351532 0.3718724950680850 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8992242505070045 0.0019746599399749 0.3706029403019023 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7821875947152254 0.5540056359412701 0.4318402239941768 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6655908870882118 0.5484694932413275 0.3700851662103123 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7759174066365969 0.4359157717147789 0.3691511533120822 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 141 H 0.7765905610870149 0.8865943327190410 0.4353289013729753 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 143 H 0.7769622887377250 0.7765695289320589 0.3700702577177672 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 145 H 0.5545592138007093 0.1151814214325995 0.5648722870190022 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.4388243666067451 0.1194857532275709 0.6278953041941366 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 148 H 0.6669821217034324 0.8871826873781128 0.6276024248076617 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.5553884528816315 0.4458885544215360 0.5662109138473104 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.4431867703897406 0.4460383448735818 0.6290408760890768 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.5557438781469155 0.3278637651940061 0.6290486895922481 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.6622893243699153 0.2221523856581365 0.6297019820566846 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.5538395129527809 0.7804440193322606 0.5662834683552045 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.4317668995994393 0.7745458320747792 0.6287536504716402 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.5556889307752856 0.6659606830136371 0.6298418114979074 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.6663693724681745 0.5625212197474202 0.6307140440507769 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.8891465314286916 0.1162363361997702 0.5656629045845846 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.7707339087579089 0.1109197398168659 0.6305556313601429 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.8873701175884190 0.9938293988763752 0.6287512677701573 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.9980867789496084 0.8892089827447095 0.6311628379974273 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.8872583057400689 0.4529568717177156 0.5647341212628083 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.7701259022760301 0.4456329428698713 0.6305676723301830 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.8918470769119727 0.3317485500758155 0.6307877752247441 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.0102447222590630 0.2311698750511031 0.6302941956214236 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.8845366793855990 0.7802653864678479 0.5662306185630740 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.7694416075856171 0.7815885724067058 0.6311164406924663 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.8859534705094709 0.6605949636700967 0.6309669738253424 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.0113251501868067 0.5665049267866983 0.6310674475265664 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.2158413589523102 0.1112348920337621 0.5644333474011219 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.1132122588736667 0.1190595074116426 0.6281450400232675 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.2155989609966325 0.9931405413539647 0.6310585080150231 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.3434795588295398 0.9009105977281933 0.6301911883760005 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.2192412824232166 0.4468646968322809 0.5667162472295124 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.1090205587434618 0.4427511344048982 0.6277799493751858 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.2261060696621796 0.3323296023029778 0.6310512314403335 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.3299164174279185 0.2210230552860211 0.6279989430200412 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.2167969760338362 0.7805620800211438 0.5645644868865776 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.1086681512841231 0.7781149497773489 0.6304926009695840 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.2202838114764535 0.6646967299449665 0.6280175942834990 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.3403139651758013 0.5580171738634064 0.6273319571139160 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0019541556230977 0.9983234716409947 0.4591880087229265 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2281341366753948 0.1099182449843894 0.4596727564124965 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0089732136577869 0.3368911521324881 0.4588133137226847 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2291282473573099 0.4455662504483189 0.4620731202229049 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0069533459403397 0.6667740531080011 0.4618461190008288 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2156468469049680 0.7701867285927082 0.4610253592623688 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3343642197398040 0.9993296722041888 0.4605515326663353 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5581172276023321 0.1053768482338408 0.4596323497290098 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3327487671449897 0.3288757225298386 0.4588723011221782 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5556555796655070 0.4447521993996524 0.4621983859245604 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3302406041893396 0.6642376046836498 0.4581222404758454 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5559870574711910 0.7777891683338972 0.4597503020866566 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6648111603408330 0.9933428459135217 0.4609767874245587 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8930514322986970 0.1081693840207374 0.4600367308674673 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6647610955362295 0.3264867965232815 0.4603010648725750 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8924497840437934 0.4389294004458134 0.4608174256995198 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6678558893837062 0.6619641117651198 0.4617186620184851 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8847204651810274 0.7694986840235457 0.4584790506210757 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.4476627445296829 0.8930371391036601 0.5412934354267374 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.6665232088082055 0.0000872517077372 0.5417539288537211 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.4506413945460323 0.2281041748985523 0.5401341824485388 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.6611591644550849 0.3342984497728383 0.5415967201256355 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.4363950956135319 0.5537807386120955 0.5413874117018068 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.6712686592643161 0.6711133138024090 0.5413090887970615 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.7677138706239315 0.8844950337461838 0.5393716582653559 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.0008475993328917 0.0005234265661000 0.5408658272380437 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.7718956862884430 0.2227285283102514 0.5381875386645497 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.0057873314936486 0.3399009811326413 0.5406513115688530 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.7759922737651427 0.5580959596334670 0.5412364472782297 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.9976118437273848 0.6667099435606355 0.5411572372601698 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.1024406441582550 0.8865734398923253 0.5412683220635640 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.3368059702246711 0.0078907939708251 0.5406149367416265 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.1154260382518712 0.2242238149539431 0.5386089408466955 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.3371884155977198 0.3415181022927275 0.5397737917505571 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.1046621960721610 0.5600107131197641 0.5397077797435784 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.3293542061703162 0.6750442941410686 0.5415463940328850 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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