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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 0.9933562246842613 0.9972808406225617 0.4054472583841711 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1060161369079328 0.2196794809946656 0.4071288098725288 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2203979626906841 0.1137342560498791 0.4050083183353667 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9969908621122737 0.3323337888449538 0.4087247962304303 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1066430879923349 0.5500269703080264 0.4058116478416852 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2235127099992943 0.4502325206925230 0.4071625766535453 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0021563109596054 0.6616931351980639 0.4085711051091291 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1131717828113706 0.8930234303848347 0.4064562636936266 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2306371182862204 0.7849388633907108 0.4070393336671039 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3306061838107650 0.9992702226060998 0.4075414415435793 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4509137964421984 0.2276212301193254 0.4040933739455327 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5546169728579193 0.1156580914497185 0.4087287500820967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3333173095705247 0.3354988292873854 0.4060951405824092 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4435631287568659 0.5496206214711795 0.4046273564546735 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5538793298925508 0.4390947485106952 0.4069067888919756 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3328145549476063 0.6644043512806036 0.4083025907742126 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4415868219242406 0.8876574860090998 0.4046394998086829 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5552244639719638 0.7820533809329778 0.4072292894312141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6669338296816971 0.0061833385735788 0.4076556863031670 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7818572390380281 0.2268019519519564 0.4037757675238809 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8956961593973776 0.1150747741707603 0.4056476739629064 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6647316874994466 0.3381720149899818 0.4073530589013593 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7729446115677008 0.5592212968831147 0.4033509482595464 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8897547889230834 0.4469613225904914 0.4073720151563437 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6698819873204984 0.6685073190313073 0.4086700750730647 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7786382917564796 0.8885330277395533 0.4037905300253075 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8884485610408165 0.7731980880111269 0.4064763498981002 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.0028415237042214 0.2224937373412090 0.5916387416469456 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.1130653423712054 0.4401416682203309 0.5936272895698413 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.2246560772768536 0.3382526510923100 0.5929788414267019 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.9947483621285563 0.5522443125421383 0.5931862305863569 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.1163054991615385 0.7746177819935178 0.5936026971483312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.2222749379368852 0.6666581892608335 0.5926485439278992 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.9996489431073258 0.8941332639234921 0.5917123092942331 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.1176850842683410 0.1148049601458314 0.5960112386110118 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.2249581754453974 0.9949370997708655 0.5920264633616135 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.3341552646158523 0.2161628246360472 0.5926625500037592 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.4453314435738552 0.4446796506774182 0.5940812151210431 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.5559753785876937 0.3342220885574095 0.5921975883312466 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.3310475021282930 0.5478723863018431 0.5920592783784672 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.4382657217043917 0.7718614534511152 0.5941595562981683 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.5537219072761199 0.6638435057799207 0.5946469476053031 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.3293985174795048 0.8811449502076828 0.5915726325090394 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.4504234850503296 0.1157971539307481 0.5950148104214079 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.5521789616344828 0.9948286299843109 0.5932774198637312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.6649336879830793 0.2164960080802359 0.5926430900804102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.7749147720772944 0.4386749138204206 0.5956227098238176 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.8946629342843737 0.3382873340430407 0.5950500292949866 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.6673443654006559 0.5492763699358190 0.5935512488219628 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.7761728171433445 0.7727223468462945 0.5939877587715262 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.8833298940821346 0.6593681800085894 0.5940830989392537 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.6714299970960359 0.8906440614414779 0.5937420081811196 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.7706016190143821 0.1051693380073196 0.5942912555451421 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.8834673583284010 0.9941687209514909 0.5921728747680063 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9928728371859055 0.2228840346217781 0.3928083465672155 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1167246487906345 0.1119420947292084 0.3930644474965094 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2266522933515469 0.0079842037680949 0.3945524064405811 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9996945427682259 0.5612429522641373 0.3937149305510756 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1181146556188169 0.4516658938399204 0.3961980807103749 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2315010107894735 0.3413263715110570 0.3952006690677455 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.0001199192739611 0.8851452191145819 0.3949290093401597 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1015063743125746 0.7712041270685673 0.3950632571394157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2221620563294306 0.6730774528381563 0.3930766536996269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3383830417456784 0.2296386064969518 0.3930962343070135 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4429827372758134 0.1179315180499308 0.3954796462871448 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5502935486816899 0.9970909878917623 0.3953383942840186 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3335292338839717 0.5575952331327286 0.3955922505560883 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4380283305192213 0.4406284565812331 0.3955370402831047 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5590499868076916 0.3364634323934649 0.3925310492181274 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3379096677921007 0.8956603974758476 0.3927739394245834 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4404256164783906 0.7720106996324797 0.3961019076611535 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5564304572240358 0.6611535499229321 0.3932048143669657 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6613104476160425 0.2203311799043482 0.3959703301293891 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7724360072169290 0.1090458717110527 0.3933876727698133 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8867084195259427 0.0083344612153980 0.3959202116970014 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6728575038267435 0.5615067292811601 0.3933473322787125 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7719435831865846 0.4391606351516277 0.3957938857204561 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8819438415316532 0.3317563526789875 0.3954660082998613 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6627831344874535 0.8845824932229384 0.3934250730608730 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7747890221851489 0.7799663139629185 0.3935781752512795 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8874192454207251 0.6614819181421161 0.3933956359780707 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.9947588123298610 0.4457969367775693 0.6075550691741096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.1094049066176380 0.3259486086627962 0.6057723529052933 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.2194896820331824 0.2188776800763180 0.6065699035368574 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.0045219055004539 0.7796850645790450 0.6068926063280856 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.1128109161137419 0.6665791597697135 0.6038652460578718 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.2257715752934664 0.5490129820484447 0.6074489579202418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.9936589606334595 0.1060707194092382 0.6039962312453226 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.1083614601430820 0.0025533042158156 0.6074870577179566 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.2229575182547552 0.8951863028655284 0.6040072330510453 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.3382228547335513 0.4452320430869257 0.6066052572487902 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.4389815199434463 0.3268969469543649 0.6073847586251464 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.5614224326561321 0.2267880330510676 0.6041910018532722 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.3301292475455088 0.7777414406323674 0.6048558235831559 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.4493042292083176 0.6705779068723955 0.6037713020206947 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.5556177540837355 0.5609715161839335 0.6065529782851550 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.3271644119365054 0.1081257152410256 0.6056779013316013 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.4464313272445650 0.0017632134032809 0.6061908560539608 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.5598456793991344 0.8858770720769505 0.6059347720624482 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.6671282227293246 0.4400367070496929 0.6058046337779367 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.7827418792872222 0.3355056341919235 0.6053611690209055 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.8928577738290141 0.2216492557756538 0.6061249629215719 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.6729465798781863 0.7810863867961491 0.6036812724047596 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.7800215341592102 0.6676875472265305 0.6073432601145723 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.8961995349085286 0.5601605454982316 0.6045023920181686 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.6752046920009840 0.1158810034191219 0.6065177499829175 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.7785515223030177 0.9929546094687438 0.6068436793255272 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.8836013299428868 0.8864866922726393 0.6057160625302001 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1083880780741960 0.2215474486908644 0.4340861112961116 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9986310388826088 0.2201105061251446 0.3718318647124373 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1145719832029448 0.1088234505760417 0.3741636603782157 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2254540602095745 0.0103292222018721 0.3725569276152996 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1095470761736190 0.5604872861324994 0.4351929321081661 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9954240266104772 0.5523657352309087 0.3737167853798053 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1150762769896724 0.4405567502509536 0.3716352481624234 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2267128566553711 0.3380451375501198 0.3720993406447610 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1046022350684673 0.8850212612561895 0.4337165986627061 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9949575735462494 0.8952133688521705 0.3723759547847754 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1027087399476877 0.7691979264855815 0.3741125415719637 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2218705076139615 0.6718567379937150 0.3740626873268069 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4399866629961456 0.2213362747295427 0.4356746223669232 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3230540034744037 0.2199738045051657 0.3705702446957955 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4504330857078461 0.1125753062020407 0.3710615317482228 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5573991424530279 0.0010772567997410 0.3734640031242217 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4411380457704514 0.5592766238554394 0.4331843152147127 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3309610415448344 0.5512033088354716 0.3721187428486635 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4435500902880715 0.4388534059377047 0.3710309426004583 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5649201465220367 0.3444773865870439 0.3742082290245961 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4468600948778280 0.8954727833127123 0.4337244195715915 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3309238595573527 0.8945277640930565 0.3721169355394993 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4489398812778922 0.7757918777411715 0.3703723471165180 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5608101579918685 0.6652540055497813 0.3719377627579651 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7760655809237701 0.2260998730353460 0.4357619849590902 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6554780955642240 0.2187098046138907 0.3724812014720542 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7807714589885900 0.1138428130011215 0.3720096923552512 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8945185094523530 0.0084405154757165 0.3722383607520352 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7819615912589577 0.5585925289202198 0.4348833801047715 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6572967477854122 0.5516596732504823 0.3724444386919019 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7829422481045778 0.4412754739003630 0.3732662173769467 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8859759569257433 0.3315595600234194 0.3732452434064259 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7745008261651383 0.8952251994829242 0.4337381089082727 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6673527648277232 0.8939764226681985 0.3703844005064849 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7762167431603003 0.7819246058208631 0.3723374245008781 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8894214162370953 0.6749025723838488 0.3729354143574570 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.1043231831362313 0.4400625059436307 0.5664260198754930 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.9959879339133133 0.4399385200667905 0.6292242308441194 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.1090411411290002 0.3335777284124741 0.6293933604697537 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.2264139834320233 0.2181028443472771 0.6275359900137425 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.1140403092571848 0.7829743144201703 0.5646607714829348 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.9999882677706694 0.7762775652697246 0.6258675376182264 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.1092454266756876 0.6680470138707409 0.6289260884580704 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.2240148029768564 0.5531932601930970 0.6279552377938955 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.1191698580430553 0.1136166046717998 0.5633095855099071 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.0054975905647155 0.1156991613470925 0.6260854356983079 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.1039877128385087 0.9899375968683958 0.6266215163486472 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.2331431572337728 0.8939591919511006 0.6283338039479002 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.4397584633200430 0.4395005798447870 0.5655137605720941 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.3346652010896655 0.4402093509559691 0.6280968377240103 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.4444818477268642 0.3229810298154497 0.6257967160550572 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.5630856888981303 0.2232407742439707 0.6275976520835979 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.4445963280750787 0.7734091971554856 0.5657166320873543 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.3338114248628158 0.7750693143744851 0.6285926434583003 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.4454914715501387 0.6674932087164758 0.6264487787360303 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.5631961616146051 0.5544105648357052 0.6277596003547774 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.4441193497720571 0.1153026125517023 0.5643839985125164 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.3347288222877417 0.1131949690956720 0.6273804958074083 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.4402749297659925 0.9910512073378051 0.6283436029819054 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.5640981925773971 0.8969457869532755 0.6268236757841147 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.7756042332808172 0.4490665373302184 0.5636825417649769 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.6632642822532012 0.4374514050365879 0.6290365749990123 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.7811618498893562 0.3228159676849777 0.6273535741027909 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.8956464450625788 0.2304189734096920 0.6263138841345479 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.7789864482343464 0.7709541522554700 0.5649911669077831 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.6659622777169031 0.7699722380090648 0.6265278385443760 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.7781213337222853 0.6632839175353694 0.6281133863911790 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.8974316956015569 0.5594491910035998 0.6258316949894052 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.7794365601398042 0.1144095172591062 0.5652327694041152 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.6608380725152520 0.1094517647812424 0.6286464455709435 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.7762232201236501 0.0006212763973062 0.6273197774410225 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.8852275325271636 0.8862569577132643 0.6271805951935516 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0029789582019921 0.0067578474653557 0.4601628187203813 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2214590102631152 0.1095681182348980 0.4620814579434120 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9970079667321577 0.3378443429989615 0.4617086038228795 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2176083500089778 0.4485391565628912 0.4604384815185760 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9998671079490731 0.6629561020742354 0.4616669099841165 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2184252154300581 0.7725439053302066 0.4618837284961793 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3287177371815715 0.0041765216942309 0.4599434467027907 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5534964334557921 0.1125479079533892 0.4627437868461821 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3314013509021610 0.3297346007736975 0.4614315591105290 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5521510749989795 0.4404798885642832 0.4630517893062830 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3392868969906023 0.6703386323049204 0.4629686351441539 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5531928078696430 0.7744791583739233 0.4612234783556821 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6679042905906352 0.0043926287307617 0.4627269584760012 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8897361740947279 0.1116612661613052 0.4621325189489983 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6618474336802534 0.3329359391479330 0.4615677882682372 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8871757967244869 0.4501930910080400 0.4606535587811142 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6618813955510788 0.6639025844590345 0.4615489087169853 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8908086615849085 0.7763252881392875 0.4607705928059068 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.0000419434191249 0.2228043718662340 0.5388528253926743 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.2238624522962349 0.3389054021792008 0.5382334202069822 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.9988559730834184 0.5547248755847264 0.5403518097178921 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.2242274732662846 0.6606536790906398 0.5377017930723933 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.0042787266839100 0.8938998097090224 0.5400663279566618 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.2274936214288325 0.0045959875399404 0.5368959014538212 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.3320473519085910 0.2175125986708733 0.5394107805386456 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.5503073106890782 0.3301636132715411 0.5400901306479114 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.3328545446346056 0.5560479596506381 0.5399548684977972 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.5482777736471769 0.6594950587752550 0.5364230013676707 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.3297077578413216 0.8846540897449420 0.5366476918191454 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.5567655784012236 0.9989209856556278 0.5379005288569290 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.6605098739498636 0.2153163854309346 0.5389546800820050 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.8904667447085527 0.3381806444378750 0.5367937800796930 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.6664981855323829 0.5533370291747095 0.5367830745392744 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.8926170998779380 0.6614188432961136 0.5390323766021595 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.6717382020519185 0.8924154166926245 0.5403656855381785 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.8950552054228622 0.0011748578440872 0.5376066939119579 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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