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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 0.0017170860099839 0.9992371746668076 0.4063950534134548 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1057145902671323 0.2217101255948741 0.4032788823827643 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2252856412672603 0.1162603913134584 0.4051289449049066 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9958100724011392 0.3257739057341267 0.4051168524546840 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1122067350610871 0.5548055050032009 0.4032683233634897 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2273340269015570 0.4502333000881160 0.4061074939687595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9929160813461728 0.6622264475937034 0.4044394184538078 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1071294005846354 0.8875893220395497 0.4034713911430051 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2264995841182581 0.7778233480144352 0.4058783762160493 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3264599336773841 0.9998911323976153 0.4033930908836633 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4374208400335776 0.2226988793607566 0.4013779970476834 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5532723621943310 0.1135157577880353 0.4029192860073579 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3287264855297495 0.3356398230939349 0.4056613426417642 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4450882622175146 0.5505067045830438 0.4025396777730157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5507243930979938 0.4431670721145855 0.4058713281306965 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3330528872903471 0.6642786566308576 0.4049318973563523 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4447809028471912 0.8888617086135089 0.4047220706433361 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5601270911575532 0.7789449464541128 0.4061915450745089 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6614774734381832 0.0015311582746508 0.4033861275024289 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7692399441840643 0.2186113360249035 0.4037533657367278 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8886943456776015 0.1131426297150792 0.4066187080098297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6672018002642073 0.3353484858154869 0.4050458447799227 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7749440343312669 0.5552882903771276 0.4048053087583233 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8940747340740441 0.4459910117233242 0.4058773186985804 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6624485749991039 0.6662710517225875 0.4047918043259306 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7763182099904977 0.8859461302257692 0.4037836195440738 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8828506953831723 0.7750851538848504 0.4029177311458609 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.3347207867138544 0.0009263149143190 0.5955992069428231 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.4435037057740444 0.2196541522608788 0.5971387177481288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.5547243920794639 0.1088232563343870 0.5932330174236473 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.3333864509784645 0.3376272514894872 0.5948167318908429 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.4417233640021527 0.5577239099866445 0.5977564945593581 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.5561464445469101 0.4437878539767416 0.5958584382319785 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.3325733092533016 0.6667669975003192 0.5968568510647038 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.4432368986079865 0.8938204707547451 0.5976542283555094 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.5540185705843842 0.7815539483011432 0.5949245402628128 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.6725177506781983 0.9982757631564287 0.5932570957587484 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.7824118691976698 0.2222028287496803 0.5948630215291233 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.8852326372968173 0.1061809144100466 0.5941626335887320 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.6732524236164521 0.3409181993943991 0.5937364049502674 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.7754422147004518 0.5499730078881424 0.5955489184787617 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.8919034730575999 0.4380560011185752 0.5934720332836600 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.6628994112000146 0.6685421241461565 0.5955804006702288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.7852858375074984 0.8917257107523567 0.5959930714995736 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.8929250798198197 0.7751982418535902 0.5968204582951421 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.9948693721146291 0.9963300080326351 0.5959428450901600 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.1122025345836905 0.2268094600597106 0.5966016460126995 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.2305228224001480 0.1149225804966090 0.5953078505058494 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.0084338419749370 0.3370033053781862 0.5960657490448228 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.1112143846880717 0.5609216526800977 0.5957483679245077 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.2204882065716150 0.4423404421817925 0.5943811653943736 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.9960423349743304 0.6644197283847886 0.5951188357903701 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.1107734430509283 0.8944773706564109 0.5978095487985914 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.2309541226502877 0.7809828130564272 0.5944046693576057 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9969571076911098 0.2273052652721263 0.3928206097369755 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1133508531344385 0.1145958784845809 0.3906541087338528 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2229513533689948 0.9983914544037202 0.3933202315816768 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9965637245729723 0.5523381292978182 0.3913502270861863 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1043299137279275 0.4414727258723810 0.3921290836096284 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2162412842103688 0.3273392644823086 0.3924054229523793 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0060275100670132 0.8951131060472149 0.3906374729963867 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1091873320529819 0.7801819022977677 0.3941566627667817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2172092228091480 0.6705284727753162 0.3941702188266702 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3351936257899622 0.2230240185957445 0.3916087362791765 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4456360989439078 0.1115634874253336 0.3945507086728246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5589241776377111 0.0008312730629074 0.3932517394263468 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3261784509388516 0.5574411215084218 0.3914661868528765 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4343269966123068 0.4376052822198694 0.3919100838408099 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5540325041334628 0.3288248245841220 0.3908367126068204 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3264772625704327 0.8879886653388034 0.3931568475151878 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4343520198088577 0.7714646168065142 0.3923502685669870 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5558787341080590 0.6721602093860878 0.3923960202447548 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6663894337170932 0.2264433258825813 0.3919594924338659 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7792904011467576 0.1063547244868980 0.3933998619621176 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8887841800447911 0.0006986087387443 0.3940059867657425 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6623203082580468 0.5578139736250275 0.3906408677835785 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7737687538275400 0.4420022271820029 0.3916159357113433 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8841468494769629 0.3357167136435815 0.3938296139253776 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6708165929657294 0.8887451857630047 0.3940159980415194 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7798705216985017 0.7829627625674813 0.3914633678222444 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8839078646943270 0.6623411787070834 0.3937649151107652 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.3338864308618767 0.2165563239048650 0.6080606854534839 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.4410129124475984 0.1109940403838648 0.6077238050251274 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.5604954037713984 0.0013911647016424 0.6091308595877465 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.3358960453093316 0.5628158444931300 0.6087974769928295 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.4418035395751123 0.4451401490935817 0.6058402343007312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.5579441923641824 0.3398637191764464 0.6062874569589174 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.3424298920500133 0.8960111562741656 0.6076942628767236 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.4475702913323171 0.7846443178711118 0.6063293557907520 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.5535357416366851 0.6653988663489626 0.6066223673477892 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.6673407012223321 0.2267816392001766 0.6086096484797840 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.7742767495487768 0.1104690005373759 0.6070977964452235 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.8952674403613446 0.0011604768584361 0.6074990012078297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.6750233709353715 0.5585435705633192 0.6058179811722588 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.7786078447576872 0.4388911264376513 0.6077817698748570 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.8978647257295781 0.3359978608083277 0.6078070502038493 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.6719375690926207 0.8862207157923189 0.6066539558170310 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.7766715293178256 0.7764281457552559 0.6074296202864674 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.8840491010245892 0.6616206276065517 0.6054922799603751 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.0041154876954886 0.2286966134648358 0.6074060469432859 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.1100499508288132 0.1136123957718237 0.6073275421894425 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.2208441642830825 0.9941305674607100 0.6076419748374873 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.0053732701216340 0.5613106941716057 0.6054492250093518 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.1042823932042710 0.4390322031177757 0.6067600986050603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.2245537556116146 0.3319323699605344 0.6076548726870298 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.0063604639880300 0.8900949218176669 0.6065873934743169 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.1149702420682164 0.7761317799679047 0.6058677556343047 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.2215763194454095 0.6701125553038005 0.6056348635764524 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1124782791804210 0.2197980092668475 0.4329261469016450 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9968926231090298 0.2170067031047606 0.3693578276587109 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1103361843795205 0.1089730409063868 0.3696830891096158 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2191269965873278 0.9994140295678072 0.3694557017037632 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1008384895881488 0.5494600475890296 0.4333263448335338 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.0014587152465983 0.5575280161919219 0.3716010539185889 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1132873072297559 0.4456241763563582 0.3690100601131969 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2252863132906014 0.3409529666029398 0.3717760065560561 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1069111392433747 0.8830700125252676 0.4343550027013333 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9871830920898749 0.8851264608345445 0.3695356266342689 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1129752993595773 0.7784104604471803 0.3709967499804251 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2203734877579308 0.6746605008361372 0.3700379008177498 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4506324469320382 0.2282336604349530 0.4322397057419918 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3212064539063379 0.2183201044380842 0.3710959259010682 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4393653753925130 0.1074087677242503 0.3688087207264627 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5505849814672773 0.9996299254448435 0.3708863994443754 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4387997780557258 0.5549165316746095 0.4315531259510316 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3314753575454072 0.5514371921414418 0.3694753347442119 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4376190609906637 0.4422708572696815 0.3687599913055715 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5599105036060038 0.3298935481457459 0.3719553576708104 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4396452106861575 0.8839215086695290 0.4328069680271131 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3355088630422021 0.8914238178643937 0.3712617971429748 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4424477428112259 0.7777478652364651 0.3693230143148687 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5638031842543409 0.6709135195591471 0.3706774305756586 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7741329969950969 0.2158092988109489 0.4322960348606030 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6616266539482898 0.2216356544480301 0.3716949075103948 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7825497032550847 0.1117646543064990 0.3721529248389587 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8957358936203452 0.0078373873900248 0.3717809031473719 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7740655127895012 0.5522645497407304 0.4336302923697401 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6633687686622614 0.5607544308062188 0.3722379800945887 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7713426550279212 0.4346788774285520 0.3695919574827167 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8926633106701882 0.3380519521223981 0.3714313215907749 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7786783366211733 0.8925151900097622 0.4344584406328509 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6678473223209437 0.8938321731776284 0.3701999874831168 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7779176666529637 0.7768825512673891 0.3708147212579553 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8880315092593967 0.6681109163038408 0.3704682009498419 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.4482106831485339 0.2241627167038143 0.5648505229587374 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.3250692996536853 0.2170110794760034 0.6280664171859258 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.4491403408569190 0.1081423975814386 0.6279789843606830 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.5615775780124131 0.9975926921533206 0.6302084802512720 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.4456659028805250 0.5603560240601385 0.5685160397756828 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.3313805572788879 0.5503241819931555 0.6292687706605986 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.4476487879165619 0.4359953726606922 0.6284501398894632 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.5572766351022879 0.3408752979449549 0.6278532107376366 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.4431340499505566 0.8937356116647680 0.5654022047478050 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.3385928912845853 0.8935097414792199 0.6301970680442974 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.4531820248334414 0.7767055773027342 0.6310417723896042 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.5619547900983790 0.6738885548062298 0.6309963657274280 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.7744549310462671 0.2192734087491175 0.5656177071200670 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.6641228201488418 0.2191778463042540 0.6298927379760026 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.7832136400745433 0.1096182878866215 0.6289164755714324 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.8880637704595774 0.0011068405021457 0.6307413448253548 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.7836815818606415 0.5632857616800544 0.5676949856110385 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.6637896972851499 0.5554440027360911 0.6304500050781416 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.7808860255371788 0.4382182466097207 0.6309947716097141 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.9023017863055751 0.3421531078793960 0.6288372289828091 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.7781507722073859 0.8911395301861291 0.5647409753574913 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.6675786168308124 0.8888439266433916 0.6279951158966181 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.7835731824235797 0.7759342336204080 0.6304487552045100 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.9016729233149774 0.6777505842332364 0.6293812800002794 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.1125127857497774 0.2244168414482487 0.5654191475961494 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.0047628867089802 0.2297486040435214 0.6296760138747061 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.1191290548767199 0.1146411119992663 0.6292910522428098 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.2247693526737889 0.0106194890218896 0.6315279147189364 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.1137366111475022 0.5533277938442769 0.5661351602054993 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.9988851604988064 0.5548596085651769 0.6296287196843521 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.1115820723593176 0.4400106364446745 0.6291028553284174 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.2245181695773885 0.3305757944417335 0.6307858037140052 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.1150379158206439 0.8872647646429621 0.5651829539282511 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.9901011347910373 0.8831043577327156 0.6314563495188638 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.1170572583971019 0.7790131367434006 0.6308480009764912 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.2198847221844509 0.6672497809747377 0.6288554661010065 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9965482395153562 0.9933568106994278 0.4611376537756069 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2167255344077051 0.1084802143243236 0.4591555293514618 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.0002260015784631 0.3340380300582648 0.4588239559858449 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2187986155624831 0.4499622762959598 0.4599470020131861 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0044479205204137 0.6714586924738286 0.4594387803131600 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2223313702310052 0.7825808598299184 0.4583906533551240 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3274539397942106 0.9953815008354769 0.4589840633070618 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5526288807703920 0.1162043684549357 0.4576338950674259 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3351329941678299 0.3280833759893816 0.4606181120795673 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5528412357613876 0.4491006118781552 0.4590791030385465 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3307882260545243 0.6606003192116598 0.4605919883628863 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5486320501958825 0.7766813946283703 0.4588820690576380 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6673843975782382 0.9966632019425917 0.4579756525197450 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8847994577539955 0.1097948154252074 0.4608631126938422 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6622845972803472 0.3332992627645745 0.4611275841485870 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8881313134431155 0.4508636591060328 0.4605620322310477 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6621451703299551 0.6688108890312494 0.4596605934514351 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8926371961763064 0.7816687255596909 0.4609881623459200 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.3376637173231495 0.9940725721215188 0.5398394076549464 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.5617024311940870 0.1144791320973415 0.5404859768161593 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.3326560427922773 0.3276936825192629 0.5402242051856596 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.5554400727604976 0.4405128059745037 0.5402778707852349 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.3291503341804325 0.6655449789391216 0.5394700599004393 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.5589950875934151 0.7810289364769921 0.5384267212335058 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.6736215440684303 0.9995893441601160 0.5404465550096081 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.8873118610748227 0.1137283835780938 0.5389101129761531 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.6736057390737868 0.3360315113556118 0.5415480483869840 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.8897702089334163 0.4382202350937123 0.5419160849345726 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.6673930836690274 0.6699577789598247 0.5391872157261267 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.8988550412058222 0.7847747878366512 0.5401440296356204 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.0052483187280345 0.0013326777629771 0.5406387611540121 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.2234548357729048 0.1081241765827104 0.5413474239974885 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.0015652750216827 0.3354659833136706 0.5413557374404979 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.2229284768833465 0.4444747676253279 0.5416866370245685 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.9978486081812467 0.6690579833366807 0.5388041769991933 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.2264061586834608 0.7824677054751861 0.5415467457292751 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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