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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 0.9985326467826638 0.9989441658634133 0.4079565921886269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1106944328406886 0.2176164178182836 0.4044481527795407 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2116154968643141 0.1086081181718407 0.4056866280776844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9941521814459972 0.3356151837066422 0.4079917149020977 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1117948128877568 0.5605054192363736 0.4068538985751352 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2147349380412383 0.4381153315054578 0.4087314386711153 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.0042065575670739 0.6725642174945184 0.4055241201067256 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1042758066827935 0.8852392216701459 0.4067756328470246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2240499820430091 0.7773452092833076 0.4060467066720328 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3338290950110090 0.0018036381261280 0.4086492872905347 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4421513518010943 0.2203834435503392 0.4058758772400282 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5469541399178554 0.1109216626551616 0.4063150970170840 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3288666880796546 0.3334227224623190 0.4076650852052175 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4390193575738250 0.5505245537213248 0.4052221948528110 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5590118772628178 0.4510893881875858 0.4072327643980965 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3218439828567799 0.6628847398764597 0.4059682674751814 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4337945594872774 0.8854232752160086 0.4071813811565263 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5558898743758540 0.7744607797183485 0.4084165826083908 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6627002333988596 0.0033915632442121 0.4094782144213430 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7744572665641023 0.2236790186199850 0.4071757329615668 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8805280221566106 0.1046494138805578 0.4072549135777701 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6609550757149643 0.3300044290462464 0.4078417847334270 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7784677083906179 0.5609833911369363 0.4040109186850592 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8831994633985062 0.4420746564203013 0.4060955481879410 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6701120148636557 0.6706266507988690 0.4092299121687662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7746582602970284 0.8840875250157030 0.4043806218516851 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8811163631752520 0.7746742852009643 0.4072314187452893 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.6736043033968436 0.5514847724135885 0.5922200748398760 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.7817846448915301 0.7832310873789997 0.5921440440676328 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.8882334610220692 0.6644881595627221 0.5942823771624015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.6731883983338800 0.8915345943981651 0.5928862099405962 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.7836811619810183 0.1169404665038690 0.5937451917801443 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.8923859489575448 0.0020898842751084 0.5928277094240433 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.6761049125618727 0.2236917743329358 0.5931891786765391 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.7800809539525010 0.4515191257606797 0.5950870440194705 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.8944141206971694 0.3394386206034825 0.5914000793061651 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.0040368523525994 0.5560317543363976 0.5943822870500558 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.1164125155593624 0.7727008938798046 0.5954247578136134 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.2212311857512042 0.6690982102519442 0.5933429252117477 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.0091740001689565 0.8918983399526741 0.5942207165644967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.1083479452076731 0.1105062390011631 0.5947271699513216 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.2308387175542423 0.0049926383721569 0.5919372450997143 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.0049646418593857 0.2160116710203466 0.5925646754691329 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.1207639878241452 0.4493610600493123 0.5942105584249709 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.2249194678948419 0.3376588494812284 0.5907287893423817 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.3294372308386292 0.5498362948391975 0.5922987235688102 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.4502494632607936 0.7826143143650810 0.5933248123353442 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.5635339890032059 0.6633336163107618 0.5926677509732791 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.3355941786493964 0.8916934226900830 0.5940347987822179 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.4511205402571816 0.1184274595570065 0.5943167634230471 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.5585217812288330 0.9978792909279055 0.5943052872730622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.3365288643125275 0.2207926169093377 0.5940838603518147 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.4485720457124140 0.4387093224275169 0.5923672460241183 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.5596561997964956 0.3299156380858989 0.5920020200510805 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9881095874063309 0.2155419379925699 0.3960969926133825 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1001528594987088 0.1052652112561897 0.3958484906138015 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2128162792552541 0.0001546247670892 0.3955485511369608 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9902923485734740 0.5564861283057615 0.3951893272501360 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1057930338762342 0.4506572130510382 0.3955088080226983 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2197937601577311 0.3297217965367195 0.3932726086636466 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9977976290841861 0.8879887942673802 0.3942060563135630 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1060887218997003 0.7754577384791168 0.3937597189716839 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2185425725651420 0.6691399066466212 0.3958735228576954 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3262252233337150 0.2170046853255948 0.3958690062423692 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4414848229464083 0.1128361871071204 0.3937710462080384 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5473677380958508 0.9951648946884238 0.3962415341598426 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3335834327730501 0.5595533062191566 0.3971048038967569 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4381067174707033 0.4504620271472213 0.3948584794179489 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5604512487231689 0.3396622540761758 0.3938763701356918 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3263148650138136 0.8860917155546937 0.3946086519350224 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4436596189224390 0.7788084173006380 0.3940347373214034 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5497098179441742 0.6658879289666317 0.3949913366062686 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6622778762546300 0.2178102887912109 0.3937022937909201 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7739129778760210 0.1040485026689275 0.3948625052650114 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8865877207822873 0.9974893215097217 0.3948280495003461 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6540221984397475 0.5500886715466397 0.3932438106041939 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7703697545415272 0.4473229276170568 0.3954961844813261 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8834170350190677 0.3392409680191016 0.3938073020583657 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6619637307110419 0.8856740916835188 0.3964045175761461 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7738740946270763 0.7754820747405087 0.3953566278193531 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8823030861352688 0.6705561180108027 0.3970921809426835 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.6649895083812207 0.7753772202590784 0.6064960188812906 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.7797953537616028 0.6617996859720368 0.6062245928297219 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.8883898437452070 0.5565549512021448 0.6029148985314269 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.6734675057829246 0.1140858066270427 0.6042504154963718 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.7746687279196287 0.9938917842883004 0.6050035736362198 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.8905713358936284 0.8848057502761547 0.6068063118776948 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.6748876996199319 0.4436177345074678 0.6035257586610711 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.7836709366192212 0.3328225650955903 0.6053899629811059 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.8924740485405687 0.2168282372210579 0.6033661247353418 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.0097371174401570 0.7815757406706139 0.6054762286870914 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.1176283278240776 0.6643792648790903 0.6042212342941331 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.2303678157389689 0.5602281161370898 0.6061436612202897 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.0013179876746281 0.1122305554877773 0.6028225803555263 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.1216609814443453 0.0065810482035769 0.6036449225551800 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.2335762459617151 0.8914267277867399 0.6056312801470622 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.9996120948374136 0.4395491109186609 0.6029761350123344 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.1100070255109722 0.3301077573359962 0.6041201465073628 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.2280902783598283 0.2289968941975874 0.6028776048363289 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.3302579885340570 0.7743965236795262 0.6035941223876090 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.4482488608665042 0.6731043180244906 0.6031874084146067 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.5586769994599271 0.5510560688111755 0.6036193153599089 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.3297506810978824 0.1042986460235268 0.6054661291780755 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.4414974018202525 0.9979133727603127 0.6032642075609903 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.5588582217673120 0.8898160762526929 0.6041501801603468 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.3310161151584126 0.4423193173077213 0.6045359969338063 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.4511541336571088 0.3272885237989129 0.6028319307351807 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.5594056507700534 0.2220393658887273 0.6031056701939141 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1135724207397402 0.2257700755722046 0.4352067969713140 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9869638501910832 0.2151576109658112 0.3717412613863958 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1059265190125657 0.1043182699582189 0.3711351460312234 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2224628420431822 0.0004696431501827 0.3730273094920720 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1091514662870305 0.5506473494064588 0.4348285281297221 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9979594058388015 0.5596546790125595 0.3728261289451271 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1131532629499965 0.4426963589519473 0.3731108868279657 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2211071821153382 0.3311302052893915 0.3721701849066562 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1151817152805739 0.8954167338768683 0.4376392386359388 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9953472351743322 0.8873206258337407 0.3727818008228565 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1073233483218264 0.7762186262192733 0.3742957555574140 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2282599446933364 0.6714791001923569 0.3713345413259513 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4365970128773620 0.2236477192296470 0.4364643783784373 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3302759065227326 0.2194959162431532 0.3725348585469473 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4376594663143619 0.1029765840147481 0.3727122948808291 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5534285993506900 0.0065085478669461 0.3734012673652395 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4366770052752751 0.5511421020156323 0.4367564477645601 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3290995755060643 0.5551218264983672 0.3718489244229742 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4330041827898184 0.4338535810569681 0.3717011917816834 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5511880512814840 0.3402296313865647 0.3741537462615158 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4319080783463427 0.8825821630223188 0.4359356628790518 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3218986610562188 0.8866102912038427 0.3716085097995038 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4361618822061091 0.7704140934585932 0.3713030415927771 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5561056810452812 0.6725190284194745 0.3749540166167767 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7686596244914422 0.2219007038049578 0.4348618506898093 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6558194106339049 0.2198867689551204 0.3741347538655482 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7812748125783654 0.1129580385483155 0.3721169248187414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8952945997987276 0.0052279873127853 0.3716335560834604 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7726786404446304 0.5556705728349580 0.4359571071984464 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6655403664426873 0.5594602984707431 0.3714586705151736 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7672354143322648 0.4375023549482027 0.3720481688281890 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8833222700598220 0.3332799468695953 0.3743587631378029 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7679209599965198 0.8823436704957349 0.4351278968985383 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6604072596811439 0.8876890357806383 0.3733428411355212 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7776841904452543 0.7746045090178666 0.3713244527297653 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8900036268069750 0.6691678384324432 0.3727606425400996 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.7833082420576318 0.7719493395732443 0.5633858536463066 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.6738367576668922 0.7819720083248096 0.6279499758642043 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.7801637584799298 0.6611288386622799 0.6258064058108486 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.8940510737593068 0.5557870722910335 0.6269116519557538 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.7766361007118276 0.1078046433533461 0.5657854730271317 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.6638138463159341 0.1069111335740754 0.6278767555193414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.7806498762645511 0.9966457925850465 0.6270648278440339 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.8995764564762981 0.8918832712631549 0.6250199124382495 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.7822246702921712 0.4386619492253398 0.5656907237281105 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.6652589733877700 0.4456242749212511 0.6276447142449891 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.7776350042071891 0.3338225431339654 0.6285733500631995 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.8901913946342934 0.2201604560556748 0.6268498645698685 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.1172482725993491 0.7800671885058724 0.5649333623052012 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.9927425447486350 0.7731187508239906 0.6267984227249117 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.1136432720126668 0.6658877006593601 0.6276027604375495 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.2266004034672741 0.5576768376478249 0.6286254279692025 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.1151579676265397 0.1117273234214854 0.5654116920762154 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.0012584007332032 0.1166230336593656 0.6252130479592761 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.1156030917429232 0.0009929624838587 0.6250917827693577 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.2256303599370545 0.8860720708968139 0.6285763294236955 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.1174966985897076 0.4384945286332692 0.5652261775677708 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.9984563252886424 0.4405261888196141 0.6254463656087575 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.1211591472165740 0.3347937840157609 0.6250201318261381 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.2305805413648814 0.2310386001478201 0.6253048961507754 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.4529392866767718 0.7839193925246097 0.5624911933311416 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.3429794419774135 0.7845779519893558 0.6287712995515076 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.4461802552433232 0.6596902243109468 0.6289337927265705 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.5633792918364660 0.5521284592253015 0.6284243420854474 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.4503497763858644 0.1170974130619123 0.5650654538995492 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.3350446568118472 0.1059618030375628 0.6276053519165559 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.4475746271275517 0.0007206808214772 0.6274133997691973 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.5634873240312650 0.8909011631066766 0.6279703083371759 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.4421056496279660 0.4416369325341975 0.5657872781038897 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.3395272278393757 0.4490582215487484 0.6282498287346570 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.4421301731966513 0.3282279500629789 0.6252035196189776 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.5614192800959223 0.2206370016970852 0.6278517011486466 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9976910499358311 0.0019357137107455 0.4614257133944911 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2253802055662210 0.1170617454559086 0.4630564122576425 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9917736026644274 0.3303983824662604 0.4631685539166290 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2163333820409197 0.4456312919263584 0.4631180215325585 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.9964367228184199 0.6609699339028881 0.4627151414047204 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2124404367371224 0.7774096908133522 0.4636900931552975 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3228389477427970 0.9986668717350796 0.4621278524493953 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5520531078888204 0.1061323096798959 0.4619973059365458 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3216311234555482 0.3274472512560536 0.4642689022902655 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5510908848147271 0.4398867827646070 0.4629631285206639 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3247898877622855 0.6689037687733147 0.4617647288021238 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5511934360963531 0.7781102458060576 0.4640069440209222 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6677407973910261 0.0069960062082032 0.4621979407740434 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8792086316783203 0.1114091508257049 0.4611704541818540 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6608335972303385 0.3298433361696507 0.4606452274443936 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8774782995256343 0.4406028969142093 0.4634253209706687 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6686014070683078 0.6665939074772456 0.4620500759203092 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8770953993310373 0.7714161519437096 0.4630056707982297 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.6638354328402207 0.5485259974136798 0.5394152314381073 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.8948309232918080 0.6601519695228227 0.5362518335287649 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.6702000987604373 0.8844355004070498 0.5372755949591449 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.8892120533184309 0.0027072284941661 0.5379719337511152 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.6713246686432537 0.2214044942484807 0.5361870488815229 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.8968461691084639 0.3299289538158700 0.5378356055158232 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.9998476452941031 0.5565344595497290 0.5357072140626380 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.2217602180473894 0.6649114065084083 0.5396429220501716 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.0079753847538025 0.8849480621460730 0.5357299158492365 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.2288158409154532 0.9938030758227691 0.5361400467724683 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.0106213970737447 0.2289819183677050 0.5392801334258193 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.2308854863564370 0.3364553967167302 0.5396490712316692 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.3341176758655427 0.5598139563068300 0.5370970726271139 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.5568637304902500 0.6607727290819551 0.5375252102105815 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.3345589317805337 0.8921178085560708 0.5393763674357502 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.5541561190842851 0.0015243776029587 0.5363602245554089 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.3397002928778545 0.2233824563416142 0.5365734244103473 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.5631432038973797 0.3395987394992589 0.5386988379031067 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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