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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 0.0009831588385874 0.9969740565158427 0.4012528905142477 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1121055946792044 0.2236077592044368 0.4014360842233669 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2257981544723321 0.1150260606368288 0.4015700578731260 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9973023626651020 0.3337110585130339 0.4008651099584892 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1117622936446273 0.5537196487652450 0.4001265243154987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2288360754761960 0.4539757473034500 0.4007910190964469 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0015416486582853 0.6721470244237923 0.4017680981032193 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1162814995459292 0.8905841855529130 0.3998389196730754 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2294507693128223 0.7820515183551495 0.4032760063332584 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3329824689226338 0.9960521786436413 0.4043115455252871 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4501820177103832 0.2303264493168468 0.3995814194990367 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5548549574865012 0.1140716137530406 0.4010378576859687 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3353967902166612 0.3373508923629639 0.4043733652713691 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4414018169715297 0.5534401191910674 0.3990547563124094 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5619434566353437 0.4449460276799305 0.4008337169288570 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3405558824379966 0.6738193043387286 0.4031117460105852 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4548777387901750 0.8944246136009917 0.4006178752448598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5599454164661987 0.7737987928248591 0.4024258406953925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6654605782828159 0.9997268659457819 0.4017886721283113 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7747121333088288 0.2206792008240445 0.3999952952099627 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8907270227340843 0.1164862941602551 0.4018758603130992 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6744827616115295 0.3375235390345861 0.4024298098543784 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7789669341659261 0.5575230583522102 0.4028169808048300 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8910284197911991 0.4444165921989029 0.4038907816242457 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6627461921801432 0.6670931460088536 0.4022593135882086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7810354815063263 0.8968834352126992 0.4027567017339601 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8954526846380733 0.7818663498837485 0.4034998562658275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.6576214306650298 0.3281827350585687 0.5960290710890856 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.7783887732780602 0.5522171501633035 0.5996879271115353 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.8809063823543497 0.4411352943776664 0.5985246753013217 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.6600615497500394 0.6639839068431084 0.5958065637567758 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.7737809546475637 0.8853168199250684 0.5996851614067278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.8819919434403373 0.7755201039359512 0.5980836060234300 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.6600255679306368 0.9939973234167341 0.5958324223695943 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.7729401198265570 0.2144659806195570 0.5974154337208951 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.8802178169217963 0.1046058878230599 0.5954821924086263 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.9951623834377173 0.3341859986846118 0.5953684068764431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.1032248915880068 0.5560378128847119 0.5976073586783753 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.2258205103115961 0.4445452845141919 0.5965343454700558 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.9979500007888331 0.6706048114261624 0.5956614481544578 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.1100828922609296 0.8883315268357695 0.6002864915803308 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.2266816093957013 0.7793045718195654 0.5967276701009857 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.9926611137012353 0.9952476652559107 0.5954558761937447 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.1033536484937341 0.2179007014908914 0.5974047360334431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.2190596047594717 0.1029899447968160 0.5990762740541025 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.3215394005691168 0.3239596478284982 0.5958341665734200 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.4436251980428637 0.5568257992668597 0.5970744852793683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.5551209536068893 0.4419415951869642 0.5975805330998201 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.3233581619384276 0.6593595357270738 0.5970261450918890 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.4346197944363092 0.8842056137497316 0.5992232071045976 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.5480961605585934 0.7709956685667226 0.5957232779979287 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.3240692620480981 0.9914128468992437 0.5965209180072980 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.4405739210131780 0.2140415142222342 0.5991797481680660 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.5536680637609038 0.1079524770282016 0.5991721936433305 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9957621475481147 0.2200387722795916 0.3908771564405055 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1144457815483311 0.1065796559615088 0.3917751356196787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2322111883083937 0.0080638646695121 0.3904795462259741 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0040265395710688 0.5631247763204957 0.3898129393035212 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1205679984927124 0.4526555481756241 0.3895894648069256 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2252132848061784 0.3368987697353322 0.3890593682934831 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0031845435116804 0.8872969788373127 0.3913102681302715 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1213318011398084 0.7849025807422624 0.3908481549656707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2280180223226344 0.6735645331033097 0.3908441679004642 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3338999232177396 0.2256609709587404 0.3887478600271381 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4494339823178291 0.1070900109746122 0.3911181817033422 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5599766564717493 0.9973284941249704 0.3911781396209150 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3348126247348622 0.5588741268147239 0.3896947380793304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4392048560008183 0.4407019783926965 0.3897005840047873 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5570972945474989 0.3336182951879276 0.3890480418528615 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3384699413570675 0.8942177178355918 0.3897876743769256 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4458136132559214 0.7733021958969817 0.3922579588493779 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5535186502617400 0.6657063127958193 0.3921203364456037 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6680294311159288 0.2200125271628521 0.3902191350735013 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7855447417539120 0.1123236776775861 0.3917721301802656 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8960705835166503 0.0029062458680455 0.3910931594551793 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6686351952193214 0.5633160592937326 0.3914181867458877 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7791885631573439 0.4489254001757130 0.3904947971394283 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8875037607315056 0.3332053256565845 0.3886613954578734 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6607233921582965 0.8854149414172522 0.3891620347610699 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7857278657213879 0.7861342130561146 0.3905078929553183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8975714898605139 0.6763779430966170 0.3921974993430061 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.6687393915969022 0.5594813781024358 0.6089456683299179 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.7789935456703059 0.4450516451224272 0.6109404074701552 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.8867431638845702 0.3348546433948522 0.6103936074560496 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.6602256419582216 0.8876692900258735 0.6091642224464675 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.7808246748529054 0.7796434451175790 0.6110201554320756 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.8868179657587416 0.6623052301506879 0.6104623756692122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.6640252578912714 0.2141372031444344 0.6107820292993117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.7815748233154517 0.1119544531090583 0.6080134839133321 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.8901503812143693 0.0036579367413391 0.6096384336628478 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.9942438315483105 0.5592853718563026 0.6110380621509970 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.1005169169417828 0.4350033338651993 0.6082886438286902 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.2198857505318295 0.3290273719007781 0.6098808633982788 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.0036769490228220 0.8919312471418178 0.6077944256729311 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.1054560850239089 0.7682124275813375 0.6077618880090857 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.2211094537037500 0.6594819896431416 0.6100280043040467 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.9998612184477842 0.2196518133290692 0.6088681647298554 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.1036581318556010 0.1021032126463002 0.6111700767531173 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.2267532846624521 0.0016541089995322 0.6097741187896396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.3312212405572328 0.5503566529076760 0.6110863366978264 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.4430423915702419 0.4456744188110814 0.6079078095470223 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.5558922526846237 0.3269441402199759 0.6104741729491746 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.3247746782124550 0.8792530100642681 0.6114740337962532 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.4367669815706715 0.7676966604727572 0.6079504803338902 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.5476767917447160 0.6659560299251210 0.6105673205908915 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.3345590235044063 0.2195364736598505 0.6089769099856536 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.4356189472635373 0.1057168538166395 0.6092896426095264 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.5489486572376249 0.9928228620731469 0.6108336826071189 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1169546258001228 0.2257889931728285 0.4297294149867719 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.0008334732454116 0.2274621569260449 0.3695342034905732 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1102876117944930 0.1063008676634368 0.3683509864095386 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2343373688546035 0.0113512250488214 0.3682419327743282 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1130087889368865 0.5605055832147606 0.4329167195874324 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9978245247769075 0.5551632409735898 0.3665809227191116 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1197448837015658 0.4503664359680313 0.3670998198379208 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2230054348532728 0.3354544648538273 0.3664806983477630 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1164794849958547 0.8953597101429657 0.4319256559791140 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.0067083697064453 0.8935510358448069 0.3668404265026761 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1095751161578144 0.7735791396042143 0.3681625918506377 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2304494946407482 0.6794203550090743 0.3669394889118587 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4480244878852596 0.2289692359020361 0.4326745817300962 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3344286541529701 0.2275101360848343 0.3684273370377449 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4498614056273482 0.1127750235123764 0.3680720734807542 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5590490505362548 0.0073727589219014 0.3667510022721119 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4449181914616269 0.5597113788122493 0.4293656616099683 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3304268775691817 0.5551371173856473 0.3668911528969025 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4439721531336927 0.4473621420014811 0.3692440141476599 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5616381052091592 0.3350075462488215 0.3668774513701094 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4410640731089654 0.8891661478598849 0.4324289360076536 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3420181852919610 0.8976559951572179 0.3680300470372802 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4465544399067543 0.7819305531126384 0.3692545176579919 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5603282508843115 0.6740413590501589 0.3670440497295380 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7787019285212923 0.2316841155624773 0.4313590671089435 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6676192542919349 0.2299608933939252 0.3690504777584668 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7767401449621698 0.1037736587171347 0.3677257021848053 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8912273212277400 0.0031107615662520 0.3679175673683222 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7819297906796790 0.5646267105093440 0.4296094231807304 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6656013113155759 0.5651761182961451 0.3662699346880573 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7843691400024894 0.4379453825286772 0.3679823273948370 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8939751145717466 0.3404953933439652 0.3675650193666713 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7831134792044276 0.8937202548189529 0.4305978959739944 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6716610869835697 0.8914766027947799 0.3692056861398935 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7844301616721574 0.7746760895164779 0.3663461161393353 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8999085538754600 0.6782536265168335 0.3687661689229174 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.7732807256174639 0.5584772389596426 0.5679737945022816 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.6637086828814811 0.5590430117853585 0.6315666580478344 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.7709621237886647 0.4354705116618391 0.6326586980208968 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.8953304559596531 0.3396559095675302 0.6301698509147028 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.7765609684103654 0.8850608097117209 0.5703460556841106 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.6595617913228944 0.8882996488290948 0.6315485147633536 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.7700432297835810 0.7683886078378398 0.6329520299759860 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.8907266581862737 0.6717636349611233 0.6312081893198481 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.7732326961977153 0.2129832168433226 0.5708139105675323 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.6689809790928234 0.2261204058112547 0.6335529540870166 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.7704561550857472 0.1048065655459922 0.6332376194103070 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.8950401740545866 0.0027580695311815 0.6329254069944821 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.1032958011789684 0.5466363808580620 0.5690066884455226 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.9879454334553508 0.5528782309649651 0.6316067755509326 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.1092649912864888 0.4412565876647253 0.6324946691192692 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.2180577717546071 0.3368213679818400 0.6336299740311373 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.1140268349044597 0.8902788648147790 0.5691076858769716 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.9942092029824330 0.8878476073589799 0.6308716567025067 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.1066063014359295 0.7726863896802953 0.6300268598481261 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.2300009426891991 0.6723217035168831 0.6312262055331138 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.1094165032466339 0.2211602233431625 0.5683257337343611 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.9874120370350374 0.2163757692138607 0.6327844143416004 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.1068492887926093 0.1003183306470791 0.6328698787445953 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.2186357858494914 0.0044411292728916 0.6306968567334114 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.4431854931323801 0.5554119542063619 0.5678103759005154 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.3277773286717834 0.5478144848816159 0.6315310838957130 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.4427145649843498 0.4321766311143224 0.6310850239402811 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.5489102241945741 0.3303471299730060 0.6318312614274213 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.4428371525212199 0.8882344881118054 0.5681275125033228 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.3294496517972131 0.8817102371712275 0.6324904023153799 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.4472273758575119 0.7741413982129324 0.6329485448474307 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.5544551456674057 0.6739574535339077 0.6315283995234018 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.4347850945290576 0.2135813847918488 0.5696754118683170 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.3297663686272980 0.2209324501976619 0.6313749114134883 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.4341553755675567 0.0979864092875299 0.6335521964725767 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.5565437045663369 0.0030339682177149 0.6305658431828569 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0066574775566950 0.0037292850059701 0.4568872085003138 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2289399429189058 0.1090992966809258 0.4569336515529312 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0057313535068998 0.3429526220755863 0.4555064661791065 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2215847728755408 0.4455993350231122 0.4558544209050631 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9975720334586178 0.6659583817044571 0.4571725442232460 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2232214506353345 0.7788581656721542 0.4578671660965447 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3343406988096508 0.0057309278857492 0.4557767319638643 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5561964307049378 0.1175037428049361 0.4585822989219528 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3303342485877972 0.3293751240031080 0.4576431215781163 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5627722286103298 0.4462478323443514 0.4555617519517405 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3432530021842206 0.6706327429000383 0.4568995643928658 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5577790721832323 0.7843998922713713 0.4568539226192232 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6663408244514043 0.0011502994929667 0.4589248252927302 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8878450853455268 0.1135657759812747 0.4562926735187730 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6675864696544651 0.3352849529425523 0.4558437799386567 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8933932233439059 0.4448586886101858 0.4570313688578851 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6713280008683586 0.6714085671357770 0.4564937591855155 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8903526836416326 0.7787675093478924 0.4574214539965492 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.6716363334756154 0.3353775611664398 0.5432646615583806 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.8803749092128145 0.4416030752271265 0.5410251407375702 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.6610207917919745 0.6586122394773588 0.5418501120842879 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.8770221585341457 0.7701597228640790 0.5423151165394369 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.6574594710956438 0.9918625913399021 0.5424953257576639 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.8899448833477175 0.1102589615845389 0.5420956121931644 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.9955137688860606 0.3329297890700509 0.5408210058728359 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.2191291740465089 0.4376743316361888 0.5419444529875382 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.9958733380409397 0.6667718724083530 0.5432636925227821 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.2127596570368435 0.7728520132657193 0.5445107197421837 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.9981685127026583 0.9983647957624677 0.5441400961976011 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.2230324473587855 0.1109138840042306 0.5411658627845585 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.3278344033212686 0.3283776704824733 0.5430007017180458 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.5491598099169137 0.4357910901564592 0.5413741626569513 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.3296201325227195 0.6657310424776107 0.5438742712130652 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.5542988939322878 0.7758180723308031 0.5444800183545752 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.3267076458584477 0.0002502516095638 0.5429730386386490 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.5488711496174733 0.1122284476910472 0.5442594492104946 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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