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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 0.9973466802030682 0.9999133615756983 0.4030584889805368 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1020870338511149 0.2164379498843111 0.4028232506664989 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2228313429430552 0.1088714792488093 0.4034528752403475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9947864056254938 0.3311071709130766 0.4048064248810903 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1060459961112985 0.5494480082779906 0.4010681207010686 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2166784500395890 0.4331635359878241 0.4024277258216256 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9978624945220071 0.6606087029236928 0.4043375137104935 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1008587329959729 0.8786079271907796 0.4010032377417114 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2216826871272266 0.7709088235093671 0.4058442592774875 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3284859627403122 0.9972486847093945 0.4027902014333444 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4397043973149521 0.2151304917149775 0.4019223013238130 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5493170907347205 0.1127716509142844 0.4020771987164817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3293417884605371 0.3338667908905484 0.4051435036587961 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4406086344123777 0.5531985856230782 0.4013125609209103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5507987291266863 0.4366173822182637 0.4035132736576857 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3271478765381308 0.6640102348516969 0.4057257902548969 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4464837200595841 0.8882589309382710 0.4034933383604183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5470851069710541 0.7687830052751118 0.4020528608352605 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6599913120590611 0.9926565758173143 0.4032039195697241 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7800945331201617 0.2217019853661157 0.4039668136693018 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8857450548736516 0.1083240780613151 0.4040215793814856 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6674624525645689 0.3263041401254329 0.4035419679964469 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7715196118067578 0.5555976446973326 0.4024056733980470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8804577990665636 0.4374272095390416 0.4058624715172081 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6588843690925354 0.6550899220138510 0.4040476080565973 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7725384447800466 0.8794401610771052 0.4018831252714254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8880416699571517 0.7699182668764242 0.4038430164626907 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.0104683183382426 0.1213562491798409 0.5975818631159354 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.1058720852726546 0.3308663624860306 0.5988776925165995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.2213799709775277 0.2263141053991938 0.5963634108539333 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.9967664337799341 0.4432265747549560 0.5951068599431454 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.1183448192308989 0.6694104824171574 0.5991065268464418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.2262281183997150 0.5669938774924224 0.5975551316190344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.0049164658689432 0.7866341091494586 0.5977575512515054 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.1233073635539587 0.0098800164106763 0.5964007524716294 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.2261674247287931 0.8871557339086602 0.5973485109942650 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.3401567840537045 0.1140228570209222 0.5942899404305351 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.4401388579260993 0.3327207420818691 0.5996906848621848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.5597798329195509 0.2289496972731446 0.5954149913463730 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.3333081946939765 0.4483615449746887 0.5975572309758284 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.4433972321829954 0.6645388389728758 0.5992814228190935 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.5607285267798087 0.5599978682742398 0.5964028654596115 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.3408250383637972 0.7813023466038890 0.5955801856333135 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.4437252429405411 0.0057722912602213 0.5957958392098787 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.5630890618247495 0.8933347074681173 0.5956600943639385 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.6654601412905549 0.1126477670702449 0.5975506739853826 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.7815317598771201 0.3346709040283073 0.5984169290338468 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.8928874541280706 0.2203803229564510 0.5959664665626829 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.6617616625848725 0.4426053446281044 0.5958565098645271 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.7796800466228319 0.6681937548313233 0.5974605012284873 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.8966612982449522 0.5580695262558251 0.5968927624668492 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.6702077013774993 0.7794903284069720 0.5959977062496217 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.7843973270756130 0.0115061839333003 0.5994311187045023 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.8942337187993591 0.8934988709754161 0.5968165215883796 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.0006139363533943 0.2216456301828878 0.3909592306218224 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1086537725885392 0.1080395162552116 0.3911341032375650 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2192437153119786 0.9955525422003040 0.3934838861421575 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9875288809400068 0.5449392010416418 0.3925573648465370 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1040706352712388 0.4447483579584782 0.3919335131347397 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2222622169210139 0.3317943946576207 0.3896784711901982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9993302519914501 0.8859505698620180 0.3912343165192242 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1056811028397338 0.7686368873662073 0.3909500196560278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2264333675263336 0.6682751570036902 0.3927254128301865 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3230721065799664 0.2165346532389459 0.3928571201936528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4445271320595819 0.1105102550677141 0.3907094916624543 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5472438263896608 0.9920271590458695 0.3914940445442313 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3329461369929826 0.5475407517526854 0.3900112296015566 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4423789884684796 0.4409971721350952 0.3914993643232101 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5457130035256440 0.3265635131332092 0.3909155344970362 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3315376801218823 0.8796574436749748 0.3912134337266844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4411234733406377 0.7759295489307101 0.3919094276999957 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5491706362154418 0.6587799042714286 0.3905446585027781 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6610900123991574 0.2224723165336072 0.3911110009020158 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7756063504160824 0.1119808084913907 0.3918019160288261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8944705900601720 0.0023287419060721 0.3904625690307447 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6630038308336098 0.5569749359113475 0.3917587546153117 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7734640457178619 0.4359540943507456 0.3905132221637477 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8887852095752744 0.3283208302819575 0.3915674604532739 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6563013151823577 0.8839173217272944 0.3924264229069335 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7698147200153346 0.7722593639297101 0.3901079526685755 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8857021476362582 0.6586490631568954 0.3909608301641821 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.0027278777324605 0.3354659034939786 0.6095439793312556 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.1208125589455327 0.2269556322302364 0.6098056423484399 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.2209544725955227 0.1154198211836034 0.6074601797779254 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.0120278414013241 0.6769408596486580 0.6069842869565740 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.1194165052039039 0.5657069435749317 0.6082555448423297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.2284870632132138 0.4462440012890719 0.6098796503600931 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.0050478986939508 0.0069840951126283 0.6096873838891478 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.1223947016336732 0.8978672228584038 0.6067460947437030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.2269390430133157 0.7851805822820138 0.6100090696808086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.3398119095473248 0.3334158702037949 0.6088206254773596 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.4414534184538711 0.2214899189175591 0.6100771014067314 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.5645444694990285 0.1145393969508422 0.6100259439199486 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.3371035768424622 0.6677441553426606 0.6094880924976465 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.4484388193356407 0.5562050211379628 0.6100399484372940 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.5619365748245240 0.4457403831949472 0.6070825875457079 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.3406565494176719 0.0115065396757962 0.6097367990169730 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.4491091064027042 0.8957807278958025 0.6083392502018469 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.5633378254342670 0.7816291172975504 0.6067155810504086 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.6701639135218057 0.3441298842107545 0.6075542873087965 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.7827069037954965 0.2245675523342008 0.6092147222227005 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.8988909654632249 0.1226933086079818 0.6072334137401141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.6697398090918251 0.6659848859127846 0.6067399912468844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.7857183460837718 0.5594438914828932 0.6103367964325078 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.8907918393255935 0.4503988752844032 0.6096489177513470 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.6687279205562195 0.0078460257511787 0.6064152398340310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.7820090097037237 0.8882906538728955 0.6085985663873398 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.8948447260815511 0.7758638236434592 0.6068754944681949 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1063728955386611 0.2239497523660686 0.4303877551226247 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9991291377087191 0.2217033435750882 0.3675708481161270 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1024640794718597 0.0961836903927789 0.3702422468087211 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2172010777753310 0.9949551118337052 0.3701988456038380 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1130118586179012 0.5569892739646456 0.4313650845248302 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9885058268494482 0.5491557866045891 0.3698706160846341 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1024266017722289 0.4326330027342928 0.3687811775762029 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2189520373932433 0.3291056455775931 0.3703920467511249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1093665937201257 0.8841627240099168 0.4309859622281627 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9902750992954327 0.8813927885384423 0.3687473599294777 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1078647487490797 0.7761782922750932 0.3712510960032242 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2226551776391218 0.6642538531865974 0.3687566775493770 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4364946549584228 0.2198764107280968 0.4307672803655771 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3219430832378368 0.2176423138330102 0.3698973044713986 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4417826665555163 0.1069913592009192 0.3677678524778127 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5566575507309611 0.0011325719888175 0.3675686420737380 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4444400623105648 0.5535191036969282 0.4304551613492870 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3261988068536602 0.5535535856628565 0.3709289661968625 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4425697738162844 0.4372702617705885 0.3709114351404902 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5564190459475209 0.3383929597012217 0.3679934411152985 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4360018058733213 0.8824606574163902 0.4328167028400020 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3238168975620403 0.8846349280268456 0.3680223208864809 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4421633313533428 0.7643529946951541 0.3690892167946307 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5494669451669834 0.6594174293673498 0.3709498157120000 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7784628241667542 0.2207304259847369 0.4342291629758709 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6532908134447510 0.2147347603773681 0.3685541286137128 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7730729696922721 0.0975362657873251 0.3674490090055852 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8897125372036839 0.9961011145622719 0.3676251861966484 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7808328101217771 0.5568791052538498 0.4332581149774148 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6557045685103158 0.5515080482679627 0.3674780233371840 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7786387593259603 0.4419827429327182 0.3701770591057148 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8852942104091425 0.3362507043502793 0.3712610129757739 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7687742276676308 0.8840261492204555 0.4306339890426257 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6612979078652024 0.8885167169911640 0.3697789611782205 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7704930867703368 0.7718651262615115 0.3691559334482488 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8916489830909932 0.6697747169172870 0.3686860286560789 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.1125563781565421 0.3326569856289945 0.5660220246711622 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.9979663684119869 0.3375047899510978 0.6300705906676037 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.1113299606774674 0.2212552564121955 0.6306697580622186 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.2295020168220405 0.1144507166715505 0.6293207620409215 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.1089383153067613 0.6666428703500847 0.5661909513143244 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.0001299910870148 0.6762029796263229 0.6303799685362517 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.1095636147888010 0.5560844499697358 0.6323898609648493 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.2319085184024158 0.4499610344006664 0.6322832165285941 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.1165351052984595 0.9979184112242231 0.5686185867369938 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.0012282464374861 0.9985466963641614 0.6291583745972422 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.1087659904663218 0.8874921156151672 0.6309985380614054 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.2375558358255202 0.7929067567693727 0.6311045051768313 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.4521066941433676 0.3365934961305674 0.5668941741883295 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.3295332306610115 0.3316663133896549 0.6286476571039173 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.4464861380268826 0.2287536116620169 0.6316400513417063 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.5690557041792633 0.1222724997649764 0.6304363809813747 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.4424927789444467 0.6679655514378411 0.5681056290496224 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.3392613357195795 0.6774259621426317 0.6310595918730862 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.4441831852076386 0.5558206689504392 0.6312852909309384 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.5564665351314970 0.4485413233280782 0.6308639416594383 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.4538703708740167 0.0103356421160354 0.5690030745293116 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.3316293007761665 0.0066368703466896 0.6305854299862017 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.4509415108284666 0.8887443215117767 0.6323861714666529 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.5691240081967732 0.7901544775468851 0.6304690237469613 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.7861815042043626 0.3376750704076063 0.5666453257893533 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.6643833348039327 0.3312018682936714 0.6323448354222113 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.7794619019903858 0.2213167573461217 0.6296698054301032 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.8937579875700906 0.1156523990855074 0.6296682624421058 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.7892224672853960 0.6779249807199949 0.5674123272545755 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.6704407020278649 0.6729061989955735 0.6297738309255628 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.7826028223016236 0.5548798539944573 0.6296540037090256 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.8979397681915382 0.4484303803626351 0.6290673420367741 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.7735676915609898 0.9992612960856709 0.5665094607909088 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.6696541847192812 0.0007252148967372 0.6308660207956494 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.7785207696246176 0.8886626249687658 0.6315259985462969 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.9002405477130074 0.7832004027025988 0.6296559731171358 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9896597478650286 0.9895252892073144 0.4605128674777721 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2231557425871162 0.1122902013038323 0.4592716552752673 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9965584532958470 0.3273362115086617 0.4568453562980277 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2200943848627694 0.4399696555613183 0.4605667965775608 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9925496991645405 0.6572824280559957 0.4593755128109369 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2120420545928944 0.7675264884701930 0.4592754088993259 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3252201209081154 0.9942965901069111 0.4583780965320290 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5529285533642488 0.1111949702199451 0.4595046472399903 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3278792829297607 0.3313258651813323 0.4588287018210878 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5447602822432663 0.4337720986232279 0.4604871178368195 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3249875769045186 0.6643264339561218 0.4595203397549957 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5535449884770500 0.7726880043554248 0.4583529665014945 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6667733478550173 0.9966567485831126 0.4581023637249284 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8913879554946660 0.1092609948607099 0.4591110915595286 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6581382054635265 0.3227750183489816 0.4598260586613979 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8808209139400974 0.4425201791291880 0.4585936272408999 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6600354568235867 0.6588894932523310 0.4603576586043016 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8876694849109213 0.7706270629097276 0.4589591404809946 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.0049631108530340 0.1173208863610401 0.5432366279571176 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.2343238111835552 0.2319125245206079 0.5398460004032017 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.9977571224139176 0.4463091700742875 0.5399694614459777 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.2286308948756946 0.5537514097975317 0.5426118690210461 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.0097623457968146 0.7819771978207177 0.5402832482112373 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.2205812195427460 0.8925687107370035 0.5398048257105599 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.3399203467125149 0.1201805547388986 0.5428766706585059 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.5652218443411501 0.2336899803242932 0.5407680527131948 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.3366988766505858 0.4513576426518567 0.5430355982072332 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.5586622642183550 0.5579668627519990 0.5400809747421829 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.3388424342936517 0.7858927164855268 0.5410800325659255 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.5654958748223358 0.8938407855666826 0.5403829516742641 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.6707666345730868 0.1176927684949634 0.5410508699081183 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.8863718718990169 0.2246822976669016 0.5406719970447567 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.6652198794055645 0.4446688828567363 0.5417253649589818 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.8952779279092260 0.5633813784979000 0.5411337094762940 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.6713107493460271 0.7758350879221050 0.5430031574137530 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.8932709311142542 0.8864283462640641 0.5422824797314086 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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