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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 0.0049170408553179 0.9979617584337828 0.4038326573262618 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1069696741706602 0.2223695995627701 0.4034378535460291 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2292545884140931 0.1126164347271357 0.4040976910468901 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9971652494939531 0.3306083433016046 0.4025159723580239 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1130221240334713 0.5527861114315199 0.4007637815288314 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2203850768986048 0.4472430954014751 0.4043671523164844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0052314880809414 0.6661535008798044 0.4048032690184655 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1070060056752493 0.8853404286671932 0.4026291596494837 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2246603995331115 0.7728557147015080 0.4019723167008526 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3375620444111755 0.9977602503966012 0.4024207162203580 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4416502830173054 0.2236237998860018 0.4022792741445961 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5579270315962315 0.1134846539732800 0.4035418699348721 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3274558278123464 0.3267228721690890 0.4028458916523228 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4432624040746666 0.5628084066720214 0.4020863693995374 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5534944669408899 0.4509803289486248 0.4023576107799003 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3402176800633764 0.6722074470816692 0.4039188604701787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4416194976273919 0.8904110474185223 0.4027830907588074 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5524361250696380 0.7757784229431082 0.4039307763240610 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6731237570237023 0.0029533082738458 0.4020235769962128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7741709292900236 0.2223765483471254 0.3999805414876396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8931150420102256 0.1095583448000243 0.4031927961106465 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6645146816626457 0.3270106900590807 0.4035890208279115 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7806041795732090 0.5540593574392805 0.4006347529677703 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8895197710455801 0.4446944724851817 0.4039291647083562 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6685062494407020 0.6618929489384325 0.4021970045711838 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7835000429741136 0.8950314976304174 0.4014683729106858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8953278054879396 0.7796530556621364 0.4031624567012508 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.2204612381443230 0.7712188153012182 0.5951885625779674 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.3326777848219957 0.9985930449339550 0.6000858108085215 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.4448088112474943 0.8867716169320154 0.5949890777630267 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.2234086902503734 0.1164066942914466 0.5967817458384141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.3410859320761566 0.3398711301322194 0.5965630472336597 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.4455404207300346 0.2196867792156593 0.5946546264315818 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.2170541201667851 0.4426664169704524 0.5986431614511051 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.3329433959518339 0.6657570404579156 0.5999478240227341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.4474833984433842 0.5556592147772206 0.5981958485886227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.5572882197632382 0.7763680210454621 0.5968470389053258 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.6626222957354313 0.0045137018997086 0.5978092987029033 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.7830617032864494 0.8946412853390814 0.5946470628537101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.5606506047386749 0.1106402105056255 0.5978517492802263 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.6648570151384255 0.3388728677664535 0.5971571829744974 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.7726129279226116 0.2241454352229980 0.5950538956094704 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.5578870310270945 0.4503048294664903 0.5951794037945944 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.6671241197100900 0.6604518971490165 0.5991135290245618 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.7701991513835227 0.5503327859112644 0.5973106503597556 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.8832529361710043 0.7729483323386792 0.5962797134337320 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.0073349939976344 0.0045615570276242 0.5969460338313357 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.1032177696246581 0.8847997931465320 0.5965724609997984 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.8913083317543383 0.1101346718458812 0.5976811442363426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.9961447021310987 0.3315293830329736 0.5979770903832662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.1109426935806428 0.2249904596771277 0.5973227061966508 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.8939094043417083 0.4482360671171428 0.5951529892812196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.9985582276992389 0.6597215653444830 0.5963001142735287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.1025592622121302 0.5494870796002005 0.5947052492318636 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.0035838885131153 0.2229296563449532 0.3919787205003747 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1075802913922899 0.1117410923805871 0.3923658798536968 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2221318608363074 0.0077338896637225 0.3895088118926398 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9998474087261181 0.5620634426400165 0.3905259497813091 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1085599400661313 0.4436475431995672 0.3922522418367050 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2278584818282866 0.3367141324573705 0.3902837677381842 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0062745482521623 0.8927023733820280 0.3899480174630295 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1084803904930782 0.7767169520820800 0.3894173240273388 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2188777604349029 0.6611134527408946 0.3921619653371111 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3274581998568130 0.2171038997012123 0.3899152085068973 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4419727141334562 0.1130243041715876 0.3917145819180800 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5576786399099897 0.0005346174453442 0.3924545444774853 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3298221646143262 0.5545807837326034 0.3929663386074791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4548774711017700 0.4513239736151560 0.3893423865036909 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5558978645832980 0.3364956204249356 0.3927211511825371 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3376280280523994 0.8944002510898157 0.3921924707659141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4468465071345511 0.7783722548952261 0.3915765106123541 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5581746257158037 0.6720747352342210 0.3901420999422257 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6609193029845496 0.2189964736059421 0.3928441336380539 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7769347954848189 0.1176419856724651 0.3917472191051142 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8901465793603220 0.0026738143861024 0.3913115147515832 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6711117220317231 0.5582174605529961 0.3908701593643318 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7780048821854212 0.4499774490687630 0.3922290634026988 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8913864268284412 0.3398238826938084 0.3917507590751377 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6615457748845276 0.8890920787735963 0.3927340030538986 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7738646462677455 0.7740153372622528 0.3923499156710083 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8846686243311973 0.6650870953456294 0.3927065185269653 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.2221614628995070 0.9969099938086683 0.6098904905125808 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.3301082769317166 0.8912893535345527 0.6092596885828143 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.4466429139687402 0.7836592450606925 0.6077320697894859 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.2236040605167895 0.3383539437468487 0.6101988114578833 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.3347932397807282 0.2213624951224837 0.6077216059850588 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.4456656788676404 0.1178619925069378 0.6093601671896309 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.2274976346049473 0.6723573190070729 0.6077591191286555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.3329134844042084 0.5555484792494921 0.6078996148565687 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.4382416937188688 0.4408400317647498 0.6097740697560972 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.5622539339566828 0.0048847536802193 0.6084681801517647 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.6680095462954552 0.8908189764737287 0.6083563028281721 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.7772562784014986 0.7773813572204068 0.6079512920274982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.5513647948800151 0.3325933619721676 0.6069325416172783 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.6583448877971639 0.2147320754635488 0.6090938310148943 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.7807690775392255 0.1181426519854908 0.6076569306125762 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.5564645094280540 0.6606553970112294 0.6099982060707692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.6709559433449245 0.5594340082701127 0.6072474427588169 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.7738958713747209 0.4402595953992698 0.6090670581453201 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.8849416594376763 0.0051074817812840 0.6091674871662798 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.9990313154745792 0.8835074777210777 0.6085083080374891 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.1089581658591996 0.7842157740257233 0.6099257268609254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.8903576448334076 0.3370042392240329 0.6076966690787665 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.9958260989187063 0.2186562844340800 0.6081126158855634 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.1082140745076711 0.1084886523108745 0.6077514213283149 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.8931268916918488 0.6660700546141480 0.6070346736086591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.0040276857854963 0.5588107180871509 0.6076241384487416 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.1177607221182887 0.4509319643072581 0.6107521917890328 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1129377149510775 0.2291758561156971 0.4334573179228540 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9921424170816389 0.2203103645671513 0.3669766952706048 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1133931987802039 0.1114140679746654 0.3704146157263999 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2299460343342756 0.9985181978799914 0.3687075951485872 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1099302180033787 0.5587368689796454 0.4328444964504597 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9894168216054059 0.5492681103035889 0.3698599304293006 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1071028921665663 0.4441257639585042 0.3680250564595264 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2279205094088754 0.3382545085379375 0.3680487747797370 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1103641067332805 0.8931062454001936 0.4308113198133496 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9957079915458588 0.8870038308726317 0.3689981527362155 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1144333527552876 0.7751983923734872 0.3701866334544519 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2239158659974878 0.6675458833369904 0.3683706575261066 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4461513237781287 0.2223204422828593 0.4314250217744418 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3298411114440682 0.2242096913289764 0.3669291604580194 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4399537629770336 0.1025670771409803 0.3675804916932062 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5616377308824172 0.0016883571437075 0.3675014408164726 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4463906983637272 0.5628861683688298 0.4330502036518179 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3362506986446440 0.5547372197865922 0.3689999004840708 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
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 128 H 0.5608908557111725 0.3313446036736899 0.3693683779568417 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4465081332832685 0.8902021063967900 0.4305160400456435 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3247041523074831 0.8855214710110039 0.3678180630742679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4431145800183723 0.7689623304390971 0.3703688848165435 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5555075942568385 0.6650901165251137 0.3700130714291759 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7761579794459694 0.2185307018420109 0.4300372863260031 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6683655467462561 0.2270688678658412 0.3707865288780432 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7827752779239162 0.1109162560726253 0.3704673195929613 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8937303616925700 0.0031826185333390 0.3669619982696372 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7783194961423552 0.5578506940942314 0.4333107195129184 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6649196217847950 0.5519289030237289 0.3697795901650610 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7769277071217706 0.4405581951265120 0.3696953463689142 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8981079691995913 0.3383186237031512 0.3689415443004925 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7761002050958496 0.8932199861283061 0.4298030806522647 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6649956279432507 0.8877308171669499 0.3670619300601992 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7766632375944926 0.7770964904926125 0.3691194365411514 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8958318391344664 0.6701305452289301 0.3688033902033401 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.3296045356507181 0.9958968814449821 0.5679352047358540 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.2126954272393657 0.9960883947305258 0.6320311907777297 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.3382134119883086 0.8886678895310950 0.6299631531879479 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.4424165932092755 0.7817817980194327 0.6317800153681297 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.3255482507547006 0.3293071662296305 0.5670535153399612 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.2244391949790182 0.3343608019550744 0.6301171537213682 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.3326254909297849 0.2143925754139281 0.6305782946025580 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.4456287984679591 0.1093267121029672 0.6303295055251109 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.3360089505827257 0.6704724294514827 0.5669213669407013 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.2242904025096336 0.6732159482131775 0.6305024070548363 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.3366630552171783 0.5571194018156007 0.6303672779567637 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.4515193206815229 0.4531669144681204 0.6312503184257831 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.6614034501883075 0.9978728448125878 0.5687232990877679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.5520702138888511 0.9958381674165936 0.6311172083063523 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.6655856677582606 0.8870965146465031 0.6330280902485447 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.7742823997268706 0.7753267223942552 0.6300445751459044 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.6705428010713780 0.3399413490789979 0.5677738426665253 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.5579884929191201 0.3387313208765817 0.6330521024266065 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.6704065549143275 0.2170340843497524 0.6300995894090902 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.7740072763067940 0.1138459534927424 0.6295431132045028 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.6741938322133540 0.6722755924585393 0.5684538136847009 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.5467539235893154 0.6617225619253292 0.6307653602701090 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.6657706815588394 0.5509710389663894 0.6306977477418211 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.7853947403623004 0.4519452942948100 0.6308279826009895 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.0023805405897358 0.9972705028740219 0.5691943859280318 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.8792660478747052 0.9932172320846652 0.6316183708652389 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.0017555481311772 0.8804991407790159 0.6297566083624025 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.1114953443009339 0.7814543849701407 0.6308187730742884 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.0079288687294297 0.3399939657418415 0.5677251044303043 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.8837544943148639 0.3281354355667548 0.6300021383645247 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.9981510665281520 0.2175135054971036 0.6305022354048887 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.1159758423092378 0.1121304459750942 0.6309332116123703 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.9952950428338782 0.6604253860533496 0.5668498199563188 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.8790394089783896 0.6624303223814647 0.6295732095778590 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.0026379555429401 0.5500469073737567 0.6325362344591764 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.1182099366155313 0.4526892754732817 0.6296760563051184 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9987147849064506 0.9985201344889483 0.4571902111322768 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2235262626278595 0.1167442487358981 0.4571433098221839 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0042590198184093 0.3400992772501554 0.4602145265117272 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2284469176861198 0.4485696203086420 0.4578061145937808 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9942637725834685 0.6654625230051875 0.4595949207362186 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2203963090155223 0.7802071489283393 0.4592688417111920 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3339538367618334 0.0047407726412879 0.4579429584165786 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5561197543996690 0.1079994745776317 0.4562241719218307 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3356879451194433 0.3329375355031491 0.4575940989676348 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5507693230615607 0.4433024894293700 0.4589719574307075 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3328982908656380 0.6636189588525893 0.4591101028606994 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5548897229826361 0.7848958869023311 0.4568225588941953 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6675996143957740 0.9990631961715118 0.4589505060236448 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8844639209583169 0.1102272132007462 0.4574233743077868 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6680160376394213 0.3376040281269361 0.4593502984704200 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8857047862985007 0.4387544218929559 0.4575809167027354 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6726579440587281 0.6710670701754298 0.4602479886694514 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8953856104200315 0.7812243911971547 0.4595918751711198 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.2216800674953170 0.7741924646732901 0.5434038735332942 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.4395270604259969 0.8929479330695024 0.5403637273298059 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.2167530696877510 0.1044517504055631 0.5431145726615396 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.4395167842819598 0.2184631651078581 0.5400037382073076 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.2228451447792021 0.4479291230640687 0.5423796819203808 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.4400176661600255 0.5546936800227971 0.5409665639827130 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.5543636149685730 0.7776100415923937 0.5398922026591366 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.7696488248256930 0.8846402620047555 0.5397184022261728 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.5591462022954846 0.1087428030371434 0.5406840861801180 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.7783358464626314 0.2268730269876746 0.5415935388481270 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.5495222890859469 0.4456235973050606 0.5409804788109286 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.7811523548229042 0.5616912722062215 0.5433151596775683 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.8916088092854013 0.7831454649396172 0.5434187509588208 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.1145029599226110 0.8929771481671513 0.5418794979975202 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.8817926692544349 0.1073156684614460 0.5406407954030917 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.1086744365641923 0.2198199850975881 0.5415730049534095 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.8856210627589481 0.4460229313416388 0.5418146624845138 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.1093051227105516 0.5575836387689040 0.5401152157157025 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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