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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 0.9928728613909678 0.9951426070348561 0.4066064984171881 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1164185120887736 0.2214022056813559 0.4028268183000454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2240477116937588 0.1061065084863941 0.4035863803060890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9983924993248325 0.3358109720051272 0.4033237385357207 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1093644969350336 0.5582534366100128 0.4051689780933366 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2214105803252840 0.4447545487836811 0.4064752430605085 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9970631731194785 0.6605184309271082 0.4047583209944516 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1124822381598604 0.8822693005001188 0.4055517174509741 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2230216186886997 0.7743312271476643 0.4069782668718105 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3352643702158448 0.0026321383452896 0.4068154145924409 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4447455701644959 0.2231331333184040 0.4022068361147234 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5474395863450404 0.1042396230075025 0.4052250381183625 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3354305961302014 0.3294325467390473 0.4054513757868347 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4508105141000320 0.5600486103805927 0.4024514480348758 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5527525411219222 0.4370928159077749 0.4034687536038817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3305019011123445 0.6588758629254576 0.4037188012647113 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4426712460158281 0.8822922184502172 0.4036167362251545 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5562795522903661 0.7699763512644426 0.4048390903537326 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6642822586229611 0.9992758115798632 0.4051459061425661 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7786362349916560 0.2211394226641471 0.4033930418237419 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8881023513598186 0.1112048654080895 0.4059999292278793 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6627220388265239 0.3344062241653281 0.4033682385473986 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7755222659316757 0.5590495221302572 0.4037604586902083 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8895296377263434 0.4402144131796125 0.4067392389981451 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6696117920394185 0.6655140511599803 0.4054154118548275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7833169807234714 0.8896713744999936 0.4053115965942141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8870065413350332 0.7749925989672335 0.4068098188228654 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.2260001967920258 0.3385121790421557 0.5942969583291355 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.3269120932605891 0.5557417882068565 0.5947714130290069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.4496051873102777 0.4443263856406793 0.5945410284887825 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.2148583492474928 0.6631915665895917 0.5933652181467324 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.3361857497451865 0.8867203108825683 0.5962689693517478 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.4415213458242790 0.7731436727161680 0.5932063897738452 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.2137143740416016 0.9960244243167264 0.5949964456279311 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.3380047013910615 0.2263217215892422 0.5950653231851826 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.4534782480975676 0.1185908037466567 0.5959908745834447 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.5499497881758320 0.3325934736705481 0.5929460891659261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.6733559271802472 0.5617095231345925 0.5970320506865392 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.7766319762199023 0.4538459624858945 0.5935618872310282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.5628237830131979 0.6755791350794146 0.5966482862874247 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.6684324044853301 0.8904825360144164 0.5969577653685235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.7762059632747471 0.7755849933756629 0.5934111348452863 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.5576356612250509 0.0042378467739623 0.5952734607434467 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.6612412347757374 0.2184649199370292 0.5958216964593681 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.7777465328057975 0.1156166680609926 0.5929956115116943 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.8870362169893284 0.3373095587032036 0.5949472399757244 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.9969417238629078 0.5614361755670967 0.5966865989011230 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.1095321890308050 0.4503155123992764 0.5947713676519277 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.8832189309778973 0.6634144557858110 0.5958744364613697 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.0004001877831631 0.8912095970601797 0.5978262085622259 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.1110813300721060 0.7852565485242189 0.5953988358940927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.8837845213891128 0.9982872251009216 0.5954322277742187 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.9961372171408989 0.2235569122011463 0.5979002214998472 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.1098219437268122 0.1095126343466697 0.5931472870869414 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9970239155814977 0.2147471547648475 0.3934763712423257 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1149406551263408 0.1069413321075135 0.3921946943476165 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2238472815307842 0.9915121629913896 0.3937893730887986 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0022648705481895 0.5589503578653924 0.3916747242737888 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1151066132999726 0.4417865505609505 0.3911725216215545 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2236343317504836 0.3359926686339597 0.3916060688595052 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9980934852971026 0.8909115983475601 0.3938317935222036 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1166140155927438 0.7755767118133785 0.3949652730480864 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2220592407660114 0.6639673509257558 0.3914658657826782 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3343247361907314 0.2198179198231668 0.3940032346631673 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4413069833638812 0.1078251625752174 0.3932165153271148 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5614723578905672 0.9979029526723349 0.3912055708193636 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3343637059045618 0.5587587154436863 0.3927837466943688 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4455381352198022 0.4478717000155750 0.3919089846409717 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5554002547213510 0.3303545937441961 0.3920512112715416 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3332331729286326 0.8798974458739915 0.3940910047423128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4490987669370421 0.7796451996823293 0.3948109818398670 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5484892266548524 0.6609436082014433 0.3929906738970315 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6641991784951323 0.2180771232185211 0.3925947635850219 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7775872141186487 0.1059114945452645 0.3929545794142972 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8835440321670172 0.9978139725246173 0.3932977422158798 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6626606770021199 0.5553913531269339 0.3949573267563487 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7822652690425158 0.4454906578706553 0.3921532275089160 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8859666909242492 0.3323329912876243 0.3935684302155258 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6722108267030033 0.8899475137502662 0.3946693937822077 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7823590664467317 0.7776039819376276 0.3930556764486858 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8962176638746303 0.6704446643249810 0.3938953836625265 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.2168232008291885 0.5568332313260542 0.6070810999186752 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.3406223414575348 0.4482364293759532 0.6064327548031360 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.4484099363041770 0.3338371497753501 0.6084559061656603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.2195387081126240 0.8912524624947955 0.6061762278994579 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.3363364103133125 0.7766495864595713 0.6070532983864502 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.4397864805392473 0.6658345332374115 0.6088931923487536 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.2252751356719497 0.2290213266365353 0.6054037314998457 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.3335116538094963 0.1165672631677847 0.6074182849220022 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.4468333599933885 0.0005238952073356 0.6055136362588510 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.5552630877197926 0.5530269685177498 0.6074076338517397 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.6657015079446111 0.4503361174680760 0.6055848893258111 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.7863864958422211 0.3426518162952905 0.6083553354233633 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.5569061031660119 0.8885824788754798 0.6056919349584721 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.6624893511095978 0.7732491824123243 0.6051144135897848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.7816266559194782 0.6684296070178083 0.6066043523322981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.5601166241117341 0.2289777642398255 0.6067159839955617 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.6673772351465938 0.1164664018396842 0.6060299378303020 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.7841773464253816 0.0080933088343451 0.6077075521532929 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.8896215935576759 0.5575994580733626 0.6061411717193623 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.0022539968455154 0.4476605538916391 0.6074042487390552 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.1126940895760173 0.3416986557234660 0.6063621887917636 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.8920927712139003 0.8980751651098010 0.6055544639831504 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.9984553723807554 0.7856760826627699 0.6081711717846305 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.1186400654156053 0.6762497741724532 0.6076114805183633 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.8817215576977112 0.2182247657431080 0.6086297787243931 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.0033873246702875 0.1087406408909618 0.6070465985732734 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.1101910312727679 0.9992334227182037 0.6088116883771238 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1161029964028740 0.2222097245652417 0.4324308455678660 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9925632242919615 0.2161156392803967 0.3689228985622596 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1090135559575005 0.1050540532809963 0.3707319239065644 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2175567728200977 0.9961827099366328 0.3711887944124470 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1079950638973921 0.5586047318879536 0.4356272717083033 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9878577361736693 0.5477790690647331 0.3717558723307332 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1157235185355481 0.4374993091346410 0.3712724079832983 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2261127259065998 0.3385827510219551 0.3727648457674592 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1053580457903728 0.8825355415137986 0.4354383398329099 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9945686081416200 0.8919961781107365 0.3697919335614195 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1133843564389781 0.7712284170790032 0.3723438729357904 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2237803102974709 0.6634377004840450 0.3690945915247208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4394717640184531 0.2127399910596930 0.4341889131109998 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3269735474211134 0.2265563264056097 0.3720928911032450 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4464171940468353 0.1114366737414168 0.3694218002636261 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5556320994703544 0.9981706536392694 0.3714997006972648 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4399146163776821 0.5545402574345069 0.4324036982521026 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3329097529176355 0.5536260227940017 0.3694740063085648 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4474978133357645 0.4369284877651684 0.3727569360823113 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5597591232226116 0.3310487066288383 0.3709958523111662 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4467248982993371 0.8811475395151468 0.4317195786980199 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3356366624144240 0.8873145417637933 0.3703701896065233 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4429910910121341 0.7711475592628523 0.3717105658731134 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5612470421214049 0.6664973066973514 0.3690390015997551 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7790786116695098 0.2156502219443508 0.4355513596402119 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6584619946217861 0.2158665700593900 0.3689373170716637 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7807175333734343 0.1017474039443218 0.3702154797169044 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8938747107180324 0.0079312055889690 0.3721881983889249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7802421099662842 0.5483224514372927 0.4349498155980684 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6582228328440228 0.5504742520831529 0.3705805556389817 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7773894685603052 0.4396223824782375 0.3692798333685613 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8937081463305110 0.3317411059450062 0.3698277196223156 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7787543878480618 0.8925437952016373 0.4338068024268171 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6591368938022578 0.8849386137086349 0.3689441756335239 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7761622846007418 0.7656034632071379 0.3709028269199212 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8953835605006479 0.6699517928574813 0.3708092395974718 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.3287765530935484 0.5526612878948107 0.5644022024315526 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.2218037666014581 0.5574776945423803 0.6310421620530036 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.3328024169627756 0.4476251962379376 0.6302399121046680 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.4535522185795459 0.3418379235313664 0.6281272439622192 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.3376387870009329 0.8892583432029337 0.5680458869109740 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.2179181743540993 0.8876091236945644 0.6287315645326135 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.3404580453316717 0.7798037081072564 0.6310428308291133 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.4518868943043864 0.6780296975255686 0.6281746058129543 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.3409301173375290 0.2288317103241590 0.5677769365303196 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.2187521779781888 0.2244068993841242 0.6310115265342581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.3318143087728747 0.1146969823319991 0.6306037470615770 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.4559667853001145 0.0097050000916149 0.6290483488271028 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.6619816422486113 0.5520103192333859 0.5653099241539231 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.5526212243856425 0.5523639731846893 0.6296481956638078 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.6706546568445205 0.4410411643324859 0.6290494114861428 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.7801048621237898 0.3416251306572332 0.6293334541738713 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.6758855737666029 0.8966995368612620 0.5649576927440829 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.5570324191391166 0.8962527088224382 0.6303230775004047 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.6611848304168009 0.7722099691756701 0.6278788673337925 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.7844883790234880 0.6746486428774339 0.6291042526503087 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.6722081974943185 0.2284255894239218 0.5676553558456426 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.5525673102119725 0.2211775744998763 0.6287158506904631 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.6653585245222798 0.1127132374552350 0.6277750478926091 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.7881069290286221 0.0062221870957087 0.6290834277743200 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.9979847589600401 0.5586160389934950 0.5655089050858865 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.8934120042196165 0.5604534605328984 0.6307308658856808 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.0004310644280048 0.4432480175195557 0.6302542622595338 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.1185439744693165 0.3450217785920138 0.6276717054869539 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.0007582855938596 0.8884874909601871 0.5654458342258790 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.8894671626447342 0.8970626437468877 0.6271668700497882 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.0045499003760906 0.7831819838420621 0.6311069659070943 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.1195370024994344 0.6720091620659809 0.6290687541217609 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.0059279849550040 0.2311738700472138 0.5658382837590910 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.8865380053183577 0.2290610806856572 0.6309732473137266 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.0049618130312995 0.1112288794386171 0.6309163715193591 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.1086619175988690 0.0052100502820823 0.6293381808020291 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0063879575792516 0.0013619565278419 0.4610273300023621 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2245211734988563 0.1088049085388876 0.4597008060145042 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0012285445409426 0.3340640778675692 0.4615745801395606 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2242884731096556 0.4471765106736752 0.4613123095143507 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9967239925391307 0.6649960783164143 0.4610038917252121 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2160634795972169 0.7743328953901463 0.4612529153188031 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3367910589501372 0.9958914500819547 0.4590074495849715 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5571256695444498 0.1022750335693518 0.4598078334867033 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3340931848023167 0.3300804411521934 0.4610273332871268 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5522755119054280 0.4426332677970632 0.4610873268806072 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3289283149284773 0.6658592315779056 0.4609463206149574 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5505067358494479 0.7775599262157679 0.4606872434732502 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6578833047186191 0.9932350214927818 0.4603810078193558 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8860604808869427 0.1141745204162362 0.4596296505435552 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6628741284962534 0.3245326700930881 0.4618179819878687 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8865260146889576 0.4440694504959781 0.4592343590131794 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6666787370635018 0.6657124606471736 0.4612984810853496 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8831190841879502 0.7732377312590185 0.4584165201877098 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.2141863962730652 0.3294492820912479 0.5379528434082573 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.4410382720908508 0.4465165362021026 0.5384159293935746 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.2199433620765353 0.6654728413075900 0.5387160714826984 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.4434606258335795 0.7833707336917789 0.5388922340452741 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.2279405201123950 0.0023558739528732 0.5399986140385866 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.4384570382586242 0.1079328807402585 0.5393449247511043 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.5537418985885311 0.3351598777078331 0.5403790983120598 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.7791619917240414 0.4536282664593217 0.5385362570020078 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.5522854402644124 0.6621436347170571 0.5400391643725766 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.7758685808927452 0.7795231307275334 0.5385303945051153 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.5534379955503689 0.9987052306929955 0.5399620227477172 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.7840484341387129 0.1163553175926751 0.5397444596949562 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.8892892896191801 0.3368633939683071 0.5396627083511195 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.1159191404680086 0.4521482206470047 0.5402811591791505 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.8836087238747992 0.6669040616429115 0.5384802125026007 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.1158299306917329 0.7804293051631440 0.5415258709140292 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.8891823132557279 0.0025835872116696 0.5402855930487022 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.1141622878861648 0.1094719366456540 0.5396611780338539 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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