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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 0.0007027505176788 0.9964690235109691 0.4045112344275148 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1056467536553745 0.2182443197070663 0.4046911949329521 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2173623106374046 0.1143256023276857 0.4046130067398308 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.0024006712726431 0.3308550706092124 0.4054933838283902 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1080437929405512 0.5527400289419573 0.4013592154545725 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2214909657694051 0.4377123755052814 0.4030928388242805 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9972812144066976 0.6649479780312769 0.4057743962266652 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1081416984338900 0.8859452794189998 0.4014482019955443 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2149538691113445 0.7759453759982397 0.4059829490265265 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3357686215022298 0.9953725147584256 0.4056924763957488 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4359211879516134 0.2178869924136909 0.4037528354606021 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5490025052930039 0.1052277737215030 0.4057515885319233 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3274833201020769 0.3235532002033550 0.4051278136198046 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4398972871026892 0.5568715086880078 0.4050296440238343 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5586326216578505 0.4483335508669218 0.4044733831467222 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3332301632297743 0.6667838201371933 0.4065188274417475 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4459152706150488 0.8916696806983299 0.4042253521440530 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5447255047587312 0.7687755063527739 0.4041199363167214 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6598335424810812 0.9985483940356596 0.4051606861074353 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7774243915018061 0.2246170144398031 0.4014857874694738 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8820855783280934 0.1043527917252010 0.4039994295017609 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6693023626421890 0.3320269382250827 0.4059037647906367 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7797192155609806 0.5559511972881840 0.4033824689071981 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8865362499684973 0.4404404307825426 0.4049634699598915 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6646603386422285 0.6639311383893367 0.4064440777870963 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7775804941897160 0.8820191701081199 0.4041986731415458 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8783600368083690 0.7706006223408547 0.4067786776784551 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.7769110663797411 0.4492538572936268 0.5952903621494018 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.8901414831912104 0.6661212396770103 0.5980476939850243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.0043874798654939 0.5628006914108782 0.5970339698594721 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.7759823277362685 0.7830093914752747 0.5959386653486055 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.8959347127272321 0.0014422422253555 0.5967101270454984 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.0059071500362188 0.8984536643153651 0.5950613266718199 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.7809554268178899 0.1188448710520602 0.5940488708659214 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.8942183690728269 0.3430058608223118 0.5956199413963617 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.0004794837040550 0.2238958058069139 0.5966034651606043 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.1169891846802990 0.4506651802738545 0.5964100243378417 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.2247813947870961 0.6710228830692189 0.5956978783936899 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.3350421192578165 0.5555972939380112 0.5957598368716243 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.1215657176853182 0.7876534863931749 0.5939703820043342 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.2274682014307289 0.9977217686826471 0.5946718439728662 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.3341608601859506 0.8964355591248069 0.5961241002428238 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.1185974652019743 0.1133286588213046 0.5949238735997994 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.2241776778618959 0.3387016322927974 0.5971025305904837 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.3412562024481069 0.2274162449512000 0.5958280246340197 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.4539134598960305 0.4526455072658374 0.5934985541727698 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.5664194417467199 0.6755726653147236 0.5981534989598219 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.6756383499954595 0.5632814858576174 0.5962615632605491 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.4513428452241525 0.7828258743962723 0.5964519910913403 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.5578641711353318 0.9990592291554932 0.5948221270793337 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.6647186829474078 0.8922598663606732 0.5933301590269480 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.4429122317007092 0.1177290316415631 0.5957156967992555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.5556816691531852 0.3374434080672107 0.5972170097869407 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.6687064244977580 0.2320539994439796 0.5964313695701644 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.0041031640078715 0.2232467834909895 0.3917223638917571 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1166553462264167 0.1138831322661276 0.3907610538780654 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2206155138440442 0.9969995514079937 0.3930207238086125 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9910652242867383 0.5501366221285903 0.3945188868086916 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1078323412556655 0.4474864829705223 0.3934466666448166 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2139555742484214 0.3243660167523166 0.3928605121421678 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9937432442229125 0.8856548606395177 0.3914624785028499 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.0995033480162953 0.7672892808741099 0.3944344231856053 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2126095329153394 0.6601148214309215 0.3914008046273226 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3328448929162630 0.2249802495666810 0.3943125548273656 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4429201833781780 0.1085288223436171 0.3944789577215203 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5622632815292918 0.0030179866566135 0.3931461651372887 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3324116222203009 0.5553851321812064 0.3922577815854925 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4451133617530458 0.4406465410340482 0.3935597017214200 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5524366306757645 0.3293878433402695 0.3922874104109396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3253040933275345 0.8796453229956098 0.3922911895351058 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4445074492693830 0.7794848293477509 0.3944313752844376 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5586648229816282 0.6632278760742188 0.3909807857347157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6693316308382516 0.2229048072334215 0.3942164101562811 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7722109768637424 0.1129629428003569 0.3929962890677043 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8835165385967498 0.9942483747467348 0.3930093423776592 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6714455943842468 0.5569530663214733 0.3942475240988829 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7758522502113188 0.4418316395218519 0.3926757265673715 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8822751141625840 0.3298350013110943 0.3912022689155411 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6657390224445597 0.8898601162530453 0.3918592545477547 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7783436219275661 0.7730247101430759 0.3934772458675113 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8793230925743891 0.6603763808195030 0.3940787148766259 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.7771477895033690 0.6658319963203021 0.6055485947436595 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.8980314713486398 0.5613884351460620 0.6082024461616531 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.0036309637556653 0.4499098809629427 0.6077522007605098 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.7758155522070156 0.0021428122630027 0.6074501322905846 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.8901284281841156 0.8964863255646170 0.6080858438486501 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.0044873159737505 0.7768158942005927 0.6053466978095495 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.7780360273886590 0.3383917039665676 0.6064650307695285 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.8920291338224883 0.2207290515591200 0.6058757309035664 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.0067212732446011 0.1136102128713941 0.6069203411414555 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.1174847393184183 0.6739851038829342 0.6069098949331336 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.2235641755967940 0.5595652371103811 0.6090676113584856 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.3342288970275563 0.4445853641587214 0.6053601232839069 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.1177149608620666 0.0076925121204236 0.6090194859862537 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.2300100514050585 0.8898390869097876 0.6072273297952157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.3408171095369137 0.7871108393462899 0.6054391318898272 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.1125550596553210 0.3418342807541791 0.6093766933067949 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.2227244526916494 0.2250169689721987 0.6066960904868121 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.3430499862198678 0.1192540643261618 0.6089939751365349 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.4408038477943356 0.6637181697034472 0.6067919110669978 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.5570073158946103 0.5598159132620320 0.6062018913968835 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.6665015003488767 0.4467292036066333 0.6076787835617136 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.4509100859917489 0.0061050806754723 0.6071464884436790 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.5524306718582412 0.8887380083041619 0.6053813399882301 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.6679199000085118 0.7802693825259942 0.6067603427057360 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.4450060360799237 0.3356104301612546 0.6075068991519147 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.5571467513404071 0.2309408714958384 0.6057093860079410 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.6728270474912570 0.1169666440662117 0.6091756677744319 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1085349577492331 0.2129736958109248 0.4351350385856971 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9899537105378812 0.2233069959855695 0.3721350652730193 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1087771718796636 0.0980940273560887 0.3722846474512977 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2280345068546019 0.0052470460041252 0.3701670990301836 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1040732214549921 0.5520265423870627 0.4331217854405687 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9872391681250520 0.5458104918646285 0.3684998504120102 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1037129253318079 0.4379057080191212 0.3698340895688801 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2216445462276208 0.3364120186950992 0.3689106117193920 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1049270145131711 0.8873076266769624 0.4317725933008033 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9902045764709245 0.8862823839156779 0.3685711621253895 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1174155198607546 0.7775519886309792 0.3699329778358704 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2264329267253520 0.6614166184728281 0.3699050702002903 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4396719090132938 0.2210912534853954 0.4351495467385560 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3292638543438616 0.2155574703247541 0.3697960269625304 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4419723880242820 0.1048052204814508 0.3707358406387484 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5573567477990632 0.0061380090659651 0.3687319816782935 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4463231635639667 0.5552954151843014 0.4321085771820432 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3266663620842469 0.5531915020924025 0.3709427315893286 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4463714166135320 0.4362054886438326 0.3687916442841913 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5552712494170788 0.3298893390329957 0.3694206575289421 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4383858293164897 0.8878718576344266 0.4346854676281702 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3228209549666591 0.8799002674274435 0.3711562587296731 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4431607738331702 0.7766368574005473 0.3707157713005940 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5644937707813398 0.6736623035779365 0.3686407795419189 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7775968366209361 0.2143903060823293 0.4345586369520020 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6612421355545698 0.2187918799315917 0.3709149360682680 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7755599169962256 0.0976315989789276 0.3697956723559425 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8918896624832774 0.0008599761302596 0.3688232180692941 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7823353153231193 0.5579228035282627 0.4352403529567719 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6637261991586264 0.5520679643254508 0.3693487784027471 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7758883566203301 0.4317779625014991 0.3686022106461962 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8818757644065519 0.3290465548223858 0.3706860108506836 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7818599784423715 0.8878526582812639 0.4350530439511719 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6574499476224399 0.8822988717071439 0.3717726354615078 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7781527276503154 0.7748910192352430 0.3722344688608132 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8974047249780448 0.6739920738061093 0.3708117617134885 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.8935393537701365 0.6662643192500507 0.5679795559304871 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.7827799913548340 0.6707297374824159 0.6311363421097751 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.8912158890753837 0.5549768267247405 0.6289062255686533 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.0064892897320394 0.4489860291293140 0.6289904177091343 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.8932557863243045 0.9982484970899651 0.5654220926553798 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.7770577969045567 0.0021995237084004 0.6304231186883724 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.8920562917644750 0.8880500879196462 0.6301519605183770 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.0044833439278994 0.7833754795562237 0.6280899365942286 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.8876629804959826 0.3359839279450881 0.5674827877829192 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.7747276640091301 0.3355140582076305 0.6282367482321161 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.8918594298546644 0.2185120828797912 0.6312257693493843 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.0101408674449679 0.1139550612744971 0.6287065266381969 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.2229168266946365 0.6754601142062669 0.5660420608229999 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.1120212921404166 0.6627440582630018 0.6295499962208334 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.2213250128609340 0.5522727234440542 0.6304161777601163 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.3412395704292010 0.4556471907325322 0.6287492126083877 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.2233903233697160 0.0086709846856713 0.5686887794967079 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.1075463559287350 0.9973796614495365 0.6306638403937966 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.2219165952201319 0.8931751502195344 0.6306388910998542 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.3426426045718202 0.7807216607328674 0.6277918594706678 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.2204504037423571 0.3349575224861093 0.5672655032796805 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.1169040219627737 0.3414504113730637 0.6284172940152898 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.2327456141331764 0.2255919609789718 0.6297892109299665 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.3456702836003571 0.1239570450206608 0.6284666016945437 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.5644208246674310 0.6755949813349210 0.5685452871631476 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.4494854907510268 0.6724824139800967 0.6303442092257346 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.5558301981817628 0.5509705739866415 0.6293496872891317 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.6644360766251753 0.4452779969408001 0.6312770289686929 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.5639915116313799 0.0029220295194410 0.5653278542546497 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.4389436443263130 0.0035413299714730 0.6312487697390986 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.5632190596312009 0.8869286579036056 0.6292900558249744 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.6709890059889498 0.7785641335141349 0.6309650891121220 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.5603778620554620 0.3361850580806007 0.5678643287590982 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.4460580600221952 0.3341911557790510 0.6288420509459897 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.5630674058803330 0.2264587125503300 0.6294838117233217 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.6793304189339445 0.1197961715182072 0.6275066944756591 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.9909431813562395 0.9962074123444103 0.4599396553834970 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2133682210547384 0.1046624529624896 0.4601888565831465 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9948535298137601 0.3261549274615135 0.4615068892034494 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2236999608101522 0.4406763420038296 0.4584337782698762 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0003093270259534 0.6611464254340014 0.4590233301253018 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2189188423990429 0.7769954863996535 0.4581978156626956 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3376732189043957 0.9987184574280688 0.4600307071132961 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5585348772227342 0.1067710987638529 0.4587587100740890 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3283369822013249 0.3307447685938220 0.4608216448192524 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5597201281785009 0.4482808294926459 0.4612831115938457 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3297284115033342 0.6668225409987458 0.4585811229202980 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5567361008099504 0.7746922684347869 0.4599253258972033 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6632522268367494 0.9917021267887418 0.4584027316558881 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8867881981907945 0.1013723561606398 0.4587686437603646 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6583850406461892 0.3245521438989662 0.4591971601879430 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8822472136027664 0.4444692356411316 0.4615906443012019 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6734793408805598 0.6707493185019164 0.4579775903184785 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8900696064833070 0.7772162374140115 0.4608186513942210 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.7858216311681073 0.4502984377626221 0.5411008704293387 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.0048222596023514 0.5602384740377102 0.5408912807752523 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.7859184414433757 0.7869835267893781 0.5394887280930293 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.0033980886124251 0.8940602657328027 0.5410245922569976 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.7806170573504624 0.1113699092187677 0.5412848596770163 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.0045537802335096 0.2313216015430994 0.5421439575194769 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.1126058254634482 0.4423938289426648 0.5402862292034371 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.3429051913602646 0.5639102566511666 0.5419333806103821 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.1179200120883508 0.7853609688576296 0.5391062381815942 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.3365804108009710 0.8895301788402302 0.5397562608146368 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.1134217048765150 0.1123745006312358 0.5411397862332494 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.3315639067821605 0.2277365443652793 0.5415226653817710 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.4442560840348833 0.4456958479355618 0.5398954894783736 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.6620357728607326 0.5523490626325211 0.5417134427108232 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.4492434469419427 0.7846033742610260 0.5398478868225550 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.6658487208117623 0.8923468650387315 0.5388164900475843 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.4495084609059862 0.1205310062284582 0.5404182831171465 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.6628627013789625 0.2247634526368769 0.5402351011060498 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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