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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 0.9962024657307664 0.9994741206098530 0.4022743505778595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1077680486882685 0.2165269366420678 0.4021655339542027 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2230061672865165 0.1049390386181299 0.4034054332467763 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9981610350509306 0.3322034255102193 0.4043050365809270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1071501846415815 0.5504662787200422 0.4024176740639430 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2181356760187316 0.4396734224477483 0.4024908939553847 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9967879628699057 0.6630678751438736 0.4053066424822132 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1046067258195540 0.8803121182872173 0.4042162926306911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2181722432888550 0.7721100929179062 0.4049604153169712 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3359964480360430 0.9990972329554675 0.4051139518691669 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4456459846123430 0.2251217491407793 0.4026658296613225 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5466793750635021 0.1023884806162465 0.4050603312422223 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3252163684882570 0.3331822375674057 0.4051370828751040 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4415072542491833 0.5567242875201602 0.4018341061975100 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5488602483034594 0.4407614567945431 0.4042307114504578 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3301403614790468 0.6632808943001649 0.4045481622064209 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4486218198640203 0.8910684871866618 0.4026605171579436 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5505217976173278 0.7727626821115013 0.4027633553930757 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6614020970293722 0.9984922951790084 0.4047567992143194 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7729182153536166 0.2254288629112433 0.4036293071758716 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8816032559233868 0.1074783218263374 0.4051738790686521 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6646386147399550 0.3305777336857318 0.4025048051592007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7751674934361883 0.5471795174321519 0.4020813882775218 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8837921633252696 0.4399234724295645 0.4042019886805968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6594439224272142 0.6675791396558676 0.4029280964236771 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7696573497857598 0.8780577831339018 0.4018889654681418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8906525714744709 0.7770701082220224 0.4058003696976810 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.0069035017411491 0.4549235049562407 0.5944297274266335 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.1207738249919339 0.6720737760332310 0.5986368529547991 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.2268697378970939 0.5625354771992239 0.5954873500400368 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.0050494087044579 0.7833418968492453 0.5961602595693956 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.1098516186753899 0.0041322186789484 0.5985468162735178 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.2265026658346600 0.8996265777720834 0.5969436758708911 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.0082022508225599 0.1214622958276791 0.5979710121064535 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.1209457591637381 0.3399493482108720 0.5969642451829636 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.2302874794360264 0.2263887723513402 0.5973042424722534 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.3440259231453904 0.4545118719070173 0.5977551765560221 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.4463706443485135 0.6656489442076212 0.5963482527092411 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.5574619605961798 0.5622440887459356 0.5966563253326768 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.3352844333363474 0.7848639339597053 0.5945026216899938 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.4457324146992904 0.9975121232568135 0.5995936556633841 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.5586340079512114 0.8892851449918413 0.5950279084264769 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.3367057899817555 0.1091589021816906 0.5977972838568877 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.4410636892371420 0.3345913058342079 0.5987870323457412 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.5548055381140112 0.2201703790058895 0.5957371778112953 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.6713470442351617 0.4442181288177578 0.5955717154537991 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.7755398093948159 0.6642264985331071 0.5966223191762491 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.8991034215915191 0.5599575578371876 0.5948469104521441 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.6723665090359034 0.7761817875111722 0.5970111966875149 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.7873588580439974 0.0076376036165043 0.5980334318413261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.8921092812974977 0.8957249787892441 0.5942651734618720 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.6699863397885405 0.1090413756293128 0.5967338475943670 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.7806796135893131 0.3306433647087759 0.5963893490286026 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.8980305011611606 0.2261230739099047 0.5947928960845629 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9926374725925889 0.2164458800352782 0.3900477806937341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1049574794755418 0.1121070565403208 0.3922463329969830 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2201605718419462 0.9961153261651640 0.3909089243943425 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9913681141921624 0.5501841992319463 0.3900296729926047 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1023613291298121 0.4382593531507200 0.3900063653132024 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2275747979687064 0.3356681246685891 0.3913075363048110 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9930330189158394 0.8874747103422049 0.3912242641261619 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1128765130175498 0.7767988432428531 0.3935136880969251 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2205170651492467 0.6668402435937560 0.3921018519566338 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3366872961839808 0.2232665383917024 0.3927495181602532 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4347227602289051 0.1070691590694460 0.3898667100484090 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5572004090565095 0.9967397547111366 0.3911060673600708 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3302379091065338 0.5520375670703526 0.3910721213795827 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4422969884329658 0.4369983619598459 0.3905777522236454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5451058133022471 0.3245545642615646 0.3929930477677550 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3229185390780473 0.8839356485494220 0.3918067884388363 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4413291043310081 0.7769718596742783 0.3909292097017588 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5563691221931567 0.6660160693580466 0.3906934136937083 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6631900426315289 0.2148153445218875 0.3917263754002338 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7668675225258774 0.1031402903414065 0.3908553383109180 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8858673678904982 0.9945636669375542 0.3911359223401141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6619941749805046 0.5558560577421905 0.3919198090089164 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7706926907437333 0.4362256546350147 0.3936044742903828 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8880644678224899 0.3364157914979363 0.3919968088378373 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6650679942358830 0.8824621571044955 0.3917999733294792 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7738961642850749 0.7728998198549116 0.3903693718699348 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8854483001597717 0.6629307009183454 0.3899909628319126 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.0073397044841287 0.6710693520859902 0.6072246010024455 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.1153139789017579 0.5582708934609317 0.6073019199578643 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.2232239985902692 0.4459212751467403 0.6093310152799900 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.9995418562673818 0.0045321877809407 0.6092386281339810 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.1086351876336073 0.8858452538842491 0.6090744991250621 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.2270544000369298 0.7882646636898565 0.6095766784570639 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.0016887198425347 0.3331650166805917 0.6078482242522274 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.1167497624037803 0.2251331496800715 0.6102535363792975 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.2295917259409913 0.1203324865573109 0.6092897417059286 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.3285529801896084 0.6663047669772185 0.6082899078671634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.4559822346643994 0.5660018450775187 0.6082487998262033 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.5624845596769072 0.4433495024667416 0.6090084418475622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.3364598421763476 0.0003179395192875 0.6078597992271836 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.4487339698398987 0.8919576285077147 0.6103203349112630 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.5601972245697376 0.7850387326089578 0.6082103779201573 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.3372458128826724 0.3312733974673049 0.6065276730860978 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.4535645386352192 0.2255151304067929 0.6069440216319766 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.5569758506054470 0.1156853362166328 0.6066344487514181 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.6692504611855966 0.6724604624463224 0.6086275477885645 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.7803206231885860 0.5640873152308463 0.6075896534409272 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.8898484299896803 0.4476822824608491 0.6077562915809890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.6708264149828391 0.0009887845771736 0.6066443660235165 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.7854379219815140 0.8912336027973901 0.6081240125950312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.8991070890181008 0.7840941553658776 0.6081679392962133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.6748571153798369 0.3390531936318387 0.6094799127076943 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.7841536319065652 0.2326250277493705 0.6071221272619398 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.8946679519048786 0.1218597285248626 0.6102936793637506 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1066290951912936 0.2123783479601448 0.4330173864102648 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9980981701563871 0.2253208984449035 0.3694806765338467 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1144565622112251 0.1076665613231531 0.3706743242985284 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2160087778838591 0.9948076277903085 0.3707110398234423 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1058925623626707 0.5465383202283208 0.4341826699470057 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9893716718784388 0.5497074549606750 0.3691067257553264 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1132919241578285 0.4382536433682283 0.3701253895249206 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2302049483196797 0.3391434801706889 0.3694156226680762 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1124795515997594 0.8895812883266186 0.4311800082473198 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9930516757823847 0.8813821716776941 0.3677520932373856 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1049655621710698 0.7637577899794432 0.3687931076139194 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2219877707082132 0.6697983483812686 0.3693998654628878 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4453627053981472 0.2245987795501927 0.4306739803662851 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3294477007836136 0.2163280738445350 0.3705330882844388 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4429498793414330 0.0999693001514814 0.3687057153349139 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5572244588819856 0.0061409157350350 0.3690266084732140 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4480867536206271 0.5576329622772629 0.4326914194183491 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3198769952704186 0.5466592829438550 0.3699627170077919 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4398380535897098 0.4330071699166615 0.3679007981609764 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5566135434058738 0.3378727950917846 0.3690589192559998 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4330292146267706 0.8795693250284423 0.4321538792288378 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3243279086170693 0.8882875541127000 0.3676450445043653 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4412880485218054 0.7694411370791463 0.3708439487888471 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5554615761300132 0.6649549612273158 0.3695938450566881 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7751225074549495 0.2183731009232558 0.4312684422501673 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6610170131824820 0.2144416106725563 0.3690622983658681 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7726479159657960 0.1095459892017763 0.3681504198369806 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8848510285000519 0.9996105472877256 0.3685411604208168 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7796008592697319 0.5529084502949972 0.4340544245335741 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6616922980271397 0.5508856964580181 0.3690628597613227 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7724682308952867 0.4393566664472145 0.3698242129169384 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8878508844847397 0.3351935609656435 0.3710940550163367 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7750501224339166 0.8843582629445602 0.4306963319424439 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6615589512939076 0.8860766753200642 0.3688462804080339 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7704563211295566 0.7693540842862514 0.3705327753944643 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8877007297147509 0.6606511896362669 0.3678478090259801 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.1112887164873637 0.6661987313208211 0.5663905285318971 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.9957348058662393 0.6653290761148030 0.6286737164930640 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.1087120938340847 0.5526043124952824 0.6289804352124162 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.2233354634541401 0.4474429291174282 0.6307716981764244 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.1211667635460675 0.0071953509507166 0.5679760264089583 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.0053878232170929 0.0080365930781305 0.6289723441658926 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.1116339584385656 0.8836118995878612 0.6300676202527824 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.2314394079752595 0.7792287066630287 0.6304414708764555 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.1166750194020251 0.3378342040231651 0.5670107438035805 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.9955649816707585 0.3332507254967003 0.6292252717180329 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.1160607085976064 0.2242047445637738 0.6297674843188590 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.2257376068681200 0.1218808678589186 0.6315458683826378 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.4476382209114912 0.6660562188248939 0.5682239424492017 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.3347721205746213 0.6761613374249918 0.6293501048268935 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.4547036202979763 0.5566008322286501 0.6306334454242206 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.5632835686809169 0.4502147161510253 0.6312539633492830 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.4542186422011339 0.0111390298408999 0.5695791109210863 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.3417449202960976 0.0084801703964570 0.6310065450676587 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.4462750837550600 0.8959573408690845 0.6292636380618013 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.5629809701744828 0.7921427191775666 0.6309267367321614 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.4483731495193898 0.3391862873192773 0.5690804466084380 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.3315311262775495 0.3408641943608954 0.6305682020806708 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.4533940239566187 0.2215816341556134 0.6318934740311455 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.5587687730749034 0.1160384161029659 0.6310337602003356 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.7832831864822531 0.6692739760338313 0.5677119184674219 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.6749371577462848 0.6771662272258291 0.6289365060375429 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.7843147362690349 0.5555219529962244 0.6304747327744490 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.8978909119402725 0.4529567217589169 0.6309845483510301 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.7737870131555803 0.9997280289480956 0.5676887754751310 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.6595007589575386 0.0003602816247689 0.6295027936560768 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.7781987491583057 0.8903670975786362 0.6293110995220093 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.8936326057536925 0.7905365612557999 0.6309080597344012 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.7877520916894792 0.3433611697355105 0.5695452454107830 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.6727774639334357 0.3364646364245670 0.6311007630015678 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.7842483883224050 0.2287182939091206 0.6305897736721832 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.8938854884263611 0.1165948448017942 0.6308643284674336 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0009374816985807 0.9986690905197353 0.4579467400434104 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2135540588886452 0.1091456634928266 0.4591660108253279 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0025644253292619 0.3331666189584846 0.4571270147567089 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2233688417581019 0.4390775199781413 0.4587621558528244 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0020816619941896 0.6680717799198029 0.4590477387594576 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2099254493333977 0.7678071048184468 0.4589857790196433 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3281094361789493 0.9942491565354662 0.4580753981502841 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5575172104282289 0.1113382817491840 0.4591204103564440 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3277754065298644 0.3314048891526816 0.4603868415306194 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5461385111682374 0.4336275130902739 0.4589428415979576 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3218684223551324 0.6599163575046859 0.4599467647369624 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5559257649220795 0.7788223265882102 0.4600566309277597 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6597843455570819 0.9942004515911165 0.4595718709464229 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8853758302023458 0.1117175474815948 0.4595206506849101 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6597718627372895 0.3301412166564286 0.4598598904989143 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8877937802629271 0.4389618462587774 0.4584104845050163 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6538988062248412 0.6569597103773014 0.4597963095197015 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8841134482990718 0.7679618820811859 0.4586529773351429 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.0031315068530449 0.4461712302950993 0.5426145200466634 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.2233799272826694 0.5607663354194982 0.5395594576445132 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.9978308195622743 0.7763388294663911 0.5397318725061411 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.2296688876599399 0.8966028416236043 0.5423861881704002 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.0019128226974665 0.1196858267359088 0.5393126260727334 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.2238532193053690 0.2207317216476457 0.5428502513646136 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.3357233244568351 0.4547743412235807 0.5422359413843947 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.5614664294158722 0.5531294276790102 0.5404788285460006 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.3328512691340686 0.7796350040610247 0.5431017273168899 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.5638876873909207 0.8914510630757437 0.5398398747622811 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.3358175153184300 0.1207668464269591 0.5416233596691115 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.5515418911785681 0.2212126641880529 0.5407410723196505 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.6738588515422309 0.4456324771494004 0.5423283426081913 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.8943535408192188 0.5655839431733528 0.5413812320130897 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.6796206608550969 0.7878401303981891 0.5428753907341579 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.8917153181304794 0.8995139150678241 0.5421914264007238 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.6687599138437419 0.1193239891701948 0.5403579460590983 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.8978186847574716 0.2281892943391680 0.5407285058335425 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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