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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 0.0004982857523309 0.9920832665208772 0.4060082892114819 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1102658949505367 0.2208607974132626 0.4044929996225739 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2099150742858032 0.1006124827047310 0.4064062826865875 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9947155449041171 0.3330955353689147 0.4092934755496562 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1122428039061508 0.5494787620273950 0.4047708286189123 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2218253003328293 0.4390806893472088 0.4083487579088593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0013237186175098 0.6661301846116917 0.4072190502327224 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1114234497343409 0.8803526601923769 0.4052825997462965 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2160595227505583 0.7752065473882624 0.4087853408919684 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3324235475039393 0.9955544521924047 0.4088832915435128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4412180519252936 0.2243136503614303 0.4069818577517171 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5580146891036457 0.1110326614624196 0.4092502007819261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3295941052303253 0.3362871624319655 0.4081780966157506 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4428047056747653 0.5458519369156385 0.4075492066349291 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5529335545618775 0.4371865313958006 0.4060227806005925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3317795223468739 0.6611016756528912 0.4090355142105250 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4436714639076665 0.8829248833597048 0.4046478272978696 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5548964102957207 0.7671418419864012 0.4079072430319641 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6569920395118770 0.9911643177811025 0.4069565224255359 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7721222811538136 0.2199562096251743 0.4056569256464645 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8937256874231440 0.1124970913163190 0.4075024309021149 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6630423519379093 0.3325499670024094 0.4070351332884768 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7695097601977149 0.5469071353938327 0.4055071177719319 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8824398384887160 0.4398925816769279 0.4087581902449007 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6573729388518168 0.6555325408934395 0.4065614980141293 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7700370935346368 0.8814989084750712 0.4052433898300476 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8903279650450582 0.7750563526725740 0.4077381543903351 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.4472470304323201 0.7871389140312410 0.5929579499767275 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.5595078122785416 0.0055789262938367 0.5949531837643124 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.6668933519537243 0.8970975067921366 0.5917068264407288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.4433772048085833 0.1126219287185128 0.5933329830673728 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.5627424786507574 0.3404999634688820 0.5924502350941715 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.6649496676748495 0.2254863336103242 0.5921806254509281 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.4444652617229959 0.4515714080197191 0.5923464110016824 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.5540945371207872 0.6675509034240790 0.5958493264823338 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.6717811086182502 0.5617117516430558 0.5910009431862372 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.7768226025347031 0.7852917849028034 0.5942121338368377 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.8924072865062747 0.0111222882399562 0.5920140610625627 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.9974532898364186 0.8888837531409421 0.5925240255849547 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.7848113159942866 0.1139699833575762 0.5942565067578339 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.8876403152064809 0.3302248204648670 0.5942240870887610 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.9971497616806847 0.2253176947257368 0.5914246225823715 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.7760418305324372 0.4465644984950428 0.5912299195197527 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.8879950794796891 0.6671031688680498 0.5936830886977537 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.0008014414625567 0.5652753941436875 0.5918755039322603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.1112182220134942 0.7797777184200273 0.5925827079746180 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.2281575036463584 0.0099645737685496 0.5945068076384701 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.3381346799141349 0.8963544206035848 0.5918880932776834 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.1198851947203147 0.1155357620131891 0.5915147092972236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.2241223697807133 0.3393068777760403 0.5924500376239945 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.3388310774198322 0.2309279666893199 0.5926240824778604 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.1125735569533647 0.4478322581683931 0.5937722680557491 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.2287463783942548 0.6674967564623924 0.5944047374275994 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.3399406385197241 0.5556976987151457 0.5939833037121800 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9965317357027317 0.2241905428517695 0.3948000792606212 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1081667049979304 0.1084833742491403 0.3969029509016175 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2186634809155278 0.9901152110186684 0.3961641036923229 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.0029277116885665 0.5546771574135534 0.3970248527961122 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1061574620848332 0.4337018488842902 0.3968880593833899 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2182025397295881 0.3261886635564410 0.3935135179911341 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9936988963869708 0.8865897524417721 0.3961503379284135 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1091806396157821 0.7753753506991727 0.3969925298244006 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2191032875888750 0.6604306706242374 0.3936746229167833 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3291028598053646 0.2156720189163638 0.3955463010449677 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4443072811530911 0.1075081211648365 0.3953066898614068 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5554355094320289 0.0020166310375940 0.3955228312900707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3291596044577114 0.5569164074368939 0.3936055491154098 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4438325789029960 0.4369831201658651 0.3966353026961967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5562813403571244 0.3250880781509468 0.3935873504940078 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3237597628524905 0.8853529234315549 0.3937265034316823 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4388784569157085 0.7694034177898667 0.3966527756063252 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5522996623666652 0.6650742505509745 0.3954919829668478 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6631463486063409 0.2161797400583488 0.3970094597440220 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7729544340612210 0.0994937447258049 0.3958062212864221 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8888215141520098 0.0011109355733514 0.3965931695913356 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6624767247549861 0.5565887101942469 0.3959338884438946 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7773435112653553 0.4384018639081717 0.3967103650006127 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8802733733447776 0.3234445650941809 0.3957285610745057 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6573356097806684 0.8800411309250130 0.3961079728641188 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7728619023392262 0.7755523716209972 0.3939320029128232 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8844854099228675 0.6627051421600119 0.3934335736039310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.4417021307904690 0.9973314306296613 0.6059354938168132 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.5594091507293900 0.8917058452524581 0.6027914317994392 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.6686161231367910 0.7868750131468012 0.6048923660762905 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.4513993874606473 0.3435286828630690 0.6054815784841907 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.5589049848409516 0.2322349857200308 0.6036895514781139 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.6703026126933591 0.1087192187059962 0.6042739735074246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.4444993404340070 0.6758263871895186 0.6027842702572564 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.5580216123718617 0.5594988619509574 0.6053159635463001 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.6718048912900036 0.4498783957455519 0.6027947234557616 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.7743004868060419 0.9973989326141165 0.6042514908173987 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.8882321619217124 0.8958995968907258 0.6041139895683856 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.0005976855463847 0.7775559776278567 0.6064908627710296 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.7836713508688733 0.3432979536252250 0.6060625859677468 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.8853181699501943 0.2198845561160477 0.6049155402946806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.9996386477176238 0.1125447428314017 0.6066496747635938 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.7790992756947642 0.6746747270836685 0.6059577165692985 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.8951688735807620 0.5566319451294574 0.6034674388150235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.0064741673654410 0.4525478972914472 0.6053898540459496 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.1149042302497262 0.9983394248160024 0.6065458092141206 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.2191396318678866 0.8913429683987679 0.6044515018706084 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.3401178150924880 0.7769979515119462 0.6030085139098798 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.1103124491789009 0.3385644673419456 0.6051529068789265 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.2236195166222467 0.2267452035440659 0.6030517906147036 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.3405589137817790 0.1130330417177833 0.6038631775982424 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.1125250712262610 0.6750214544952139 0.6033726107698648 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.2296022027983545 0.5612155960450932 0.6066793166811844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.3406063865390713 0.4496570893751534 0.6031234266084965 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1044144171465232 0.2176282028013190 0.4355366961778228 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9875362511389029 0.2127541991606031 0.3731512797186264 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1114330597651108 0.1011702102844611 0.3728604359490970 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2268137396664272 0.9989763984078698 0.3715960759710306 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1097601077938795 0.5536997957029719 0.4352995645544834 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9992635244848005 0.5553528565767756 0.3721975408970227 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1047950605740491 0.4385135901014000 0.3729752347820899 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2259720437375352 0.3312432250821351 0.3736615901695413 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1038724655907428 0.8878092330620598 0.4356350429246900 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9901107943374187 0.8807209300692511 0.3725029930632276 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.0996680598295479 0.7661136179405419 0.3738529898911695 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2242652207450839 0.6701522276777263 0.3719136316443588 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4436248294265944 0.2157932096430181 0.4354636427639514 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3289428888278011 0.2158014343288927 0.3734573299182247 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4459431408075457 0.1064086550581672 0.3711671134044531 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5611116763700912 0.0055192587261093 0.3735072342179652 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4432869331998439 0.5568021667067181 0.4350101507147373 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3278845997256405 0.5564051208482869 0.3720393488706115 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4399082909404838 0.4337648983815357 0.3721110055815716 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5512169303925492 0.3285820388783537 0.3748260699285550 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4448993175001080 0.8865256410871483 0.4366358950408439 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3297180683600769 0.8910580125712406 0.3734940383397581 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4468562024600707 0.7767684908007205 0.3714666832463061 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5613005802403840 0.6681127888073851 0.3716431064354762 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7727866312433582 0.2211229398422428 0.4347218472853127 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6621696405885623 0.2179240289849802 0.3713642779986814 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7688169992086769 0.1018658272199118 0.3732415400938059 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8919239997721246 0.0006034976683022 0.3750313138407286 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7806433520631424 0.5567605105486496 0.4340671595948871 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6635476349781406 0.5526169754339285 0.3725751898505731 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7760807802243196 0.4383791057153132 0.3738085372632819 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8964320062521977 0.3380551982107170 0.3713040547608804 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7776595433267327 0.8888306447095943 0.4342831872532786 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6523843675024661 0.8821183809943793 0.3735344684903159 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7652374720286174 0.7633196905981591 0.3745776542998893 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8949454202879447 0.6702198360666259 0.3733697736968702 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.5674856931630793 0.0106930720672184 0.5625017467587512 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.4504273777017582 0.0101252468215876 0.6255121740970864 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.5630958228213829 0.8963275638945741 0.6250244920622063 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.6741564013352910 0.7910932622560133 0.6261256534335773 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.5560896625713690 0.3359627839952800 0.5624502278109975 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.4418193134140665 0.3338729059818004 0.6279546967588655 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.5597570914642840 0.2236860191989327 0.6250010383774695 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.6750016588971204 0.1223628285160313 0.6262015984685296 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.5583282404194384 0.6657537981736885 0.5630201449093477 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.4419342670649646 0.6671274804232272 0.6259240806158194 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.5582494055332871 0.5624237995575062 0.6272019943638117 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.6718163921240466 0.4573351152860863 0.6279436383585257 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.8901135727260500 0.9976964805093319 0.5645232692256562 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.7745067642621231 0.9999090020163236 0.6278359830394153 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.8942587691999702 0.8841322140713923 0.6277204500342457 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.0105130217272473 0.7814098166202901 0.6251586535119038 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.8888949155060172 0.3312989102565249 0.5634937704183255 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.7778153322733444 0.3443588128172790 0.6259623576056056 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.8908771343839627 0.2219278636395370 0.6277676709944792 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.0090154377183769 0.1254430431196318 0.6249345725977175 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.8948686340399331 0.6679734172774626 0.5649411304398750 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.7758407758824536 0.6770686240647902 0.6248942234572062 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.8949591948559313 0.5505918734251741 0.6258555819851259 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.0100085204928641 0.4505703337981843 0.6248963743753950 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.2260242448347435 0.0047510041936158 0.5657028983601556 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.1087323223524738 0.0077354536545710 0.6274298107785959 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.2221998156921479 0.8900800407758824 0.6250249128606911 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.3431649283562851 0.7791467723570202 0.6264849760224063 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.2284804993169192 0.3314267342873776 0.5630233067673054 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.1064328521875647 0.3321602714540274 0.6256014473777813 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.2228486109558750 0.2222182791636052 0.6260263844107498 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.3403545508514401 0.1176318695706496 0.6274860398007016 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.2245455811929102 0.6722824515386103 0.5648607759018517 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.1131209324108086 0.6689734590678279 0.6271228942262073 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.2268263357769782 0.5627044388218057 0.6279573640147933 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.3377357280293602 0.4514180724892972 0.6284688158609194 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9976269212503562 0.9940465526446471 0.4627401102913343 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2126540764743138 0.0998637622652935 0.4618736992907116 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9917454659277783 0.3268464680531202 0.4642183423448600 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2235666503747019 0.4449172626338479 0.4623608503382572 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9993725991290900 0.6680394862481637 0.4621069862777087 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2140206382467608 0.7671214608808314 0.4639046742834030 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3291718759241471 0.9917116722777382 0.4636991013037249 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5513245565138817 0.1042282604120899 0.4628296303256863 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3321974220609807 0.3360855557804874 0.4611103155561493 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5541430676302683 0.4355066233998076 0.4627526879392949 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3236625758556978 0.6602683363846064 0.4636597661798108 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5568825361445265 0.7796398646567324 0.4624450021837168 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6683998019915615 0.9938451024355203 0.4608971349378947 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8869838409108066 0.1087987633063258 0.4635832527221196 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6575008940531468 0.3280716835806984 0.4641586816851689 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8844039634942124 0.4444066557057709 0.4633493814280876 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6705772172588470 0.6660054924534737 0.4610702583365738 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8851516883726488 0.7752211679118357 0.4643772245428142 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.4524158611783393 0.7884832890364619 0.5356732808818369 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.6731010976374318 0.8932338467090658 0.5388544839683361 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.4487935141475787 0.1162022663961393 0.5394759553366097 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.6711075395987209 0.2256673665736015 0.5377642944321455 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.4512471775704283 0.4482115064776705 0.5389739641322353 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.6703345381733999 0.5595158330801101 0.5365691479528630 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.7793094306279994 0.7798860890603905 0.5371053762446241 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.0067282649195656 0.8993018229609929 0.5388904018853221 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.7816607255763395 0.1184842676939427 0.5370405645720377 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.0008134586561699 0.2331227179680846 0.5391229940653772 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.7867179228029511 0.4528253074445778 0.5364099823220602 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.9990844892193913 0.5561296808675258 0.5373378410062467 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.1091516048541254 0.7769349733370767 0.5358617971279673 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.3369082189751076 0.8876780120087409 0.5359093591350070 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.1224590913532450 0.1216444885792027 0.5360570174626103 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.3361271317816705 0.2194624333008247 0.5387425279157365 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.1136393073479614 0.4473572483557761 0.5393054303232643 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.3374092492395420 0.5630838732445799 0.5374008511110631 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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