mirror of
https://github.com/triqs/dft_tools
synced 2024-08-17 17:51:44 +02:00
![AlynJ](/assets/img/avatar_default.png)
updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
142 lines
43 KiB
Plaintext
142 lines
43 KiB
Plaintext
10 5 3 : number of k-points, lmmax, reduced lmmax
|
|
1 0.000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
|
1 12 28 : spinor index, minimum and maximum band indices
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -6.7105655955802212E-031 -6.3882801826833444E-034 6.6550957365569281E-017 2.1138614120121491E-017 4.6399095851368767E-017 0.0000000000000000 0.0000000000000000 -2.7914921757873600E-018 -8.3744765273620791E-018 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.7795494640664351E-015 1.2776560365366689E-033 -0.48033027589968202 -0.30182410550742983 -0.42211967324074606 0.0000000000000000 0.0000000000000000 3.5748250748869175E-034 1.0724475224660752E-033 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -5.8038606982369813E-015 -1.2776560365366689E-033 0.48033027589968202 0.30182410550742983 0.42211967324074606 0.0000000000000000 0.0000000000000000 -3.5748250748869175E-034 -1.0724475224660752E-033 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.7105655955802212E-031 6.3882801826833444E-034 -6.6550957365569281E-017 -2.1138614120121491E-017 -4.6399095851368767E-017 0.0000000000000000 0.0000000000000000 2.7914921757873600E-018 8.3744765273620791E-018 0.0000000000000000
|
|
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -2.8255013034021984E-031 1.5172165433872943E-033 0.43321280875551299 -0.54988314907614744 -9.9775587396690527E-002 0.0000000000000000 0.0000000000000000 7.0219778256707301E-035 2.1065933477012192E-034 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6510026068043968E-031 3.7367733404265051E-015 0.28567371515838208 0.32639043313926341 -0.55844408562618808 0.0000000000000000 0.0000000000000000 -1.3618381237664447E-034 -4.0855143712993341E-034 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -5.6510026068043968E-031 3.7629626999920564E-015 0.28567371515838241 0.32639043313926330 -0.55844408562618786 0.0000000000000000 0.0000000000000000 1.3618381237664447E-034 4.0855143712993341E-034 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8255013034021984E-031 -1.5172165433872943E-033 -0.43321280875551299 0.54988314907614744 9.9775587396690527E-002 0.0000000000000000 0.0000000000000000 -7.0219778256707301E-035 -2.1065933477012192E-034 0.0000000000000000
|
|
|
|
2 0.2500000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
|
1 12 28 : spinor index, minimum and maximum band indices
|
|
-1.1479430934821716E-015 -4.1201831605635411E-002 3.2486659603760099E-002 -0.12807750971585008 -0.14798916110561403 6.5050108630656391E-015 -1.5203412994034713E-016 -5.5437384367849923E-002 -4.7068691699284550E-002 3.8676270967438337E-015 0.28354081699962441 0.35108151134858573 2.0116336114354248E-015 -9.6208564025172474E-016 6.0267012407814007E-016 -3.6044046536419372E-017 -8.7189011147812559E-016
|
|
8.5377531061272291E-030 -3.2486659603760328E-002 -4.1201831605645070E-002 -0.14798916110561686 0.12807750971585027 -4.8386162189772038E-029 1.1319321334491101E-030 4.7068691699284550E-002 -5.5437384367842069E-002 -0.50000000588867755 -0.35108151134858362 0.28354081699963019 -1.4965863616643814E-029 7.1586280823072410E-030 -4.4832527087694744E-030 2.6846185502485039E-031 6.4859609978193888E-030
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
9.6023541003411349E-030 3.2486659603757316E-002 4.1201831605643016E-002 0.14798916110561308 -0.12807750971584711 -5.4388032826178798E-029 1.2663340192084875E-030 -4.7068691699288519E-002 5.5437384367849549E-002 -0.50000000588868243 0.35108151134858584 -0.28354081699962064 -1.6806651697050644E-029 8.0332260598548725E-030 -5.0369932458614618E-030 2.9974335319816809E-031 7.2871449951516586E-030
|
|
1.1479430934821716E-015 4.1201831605635411E-002 -3.2486659603760099E-002 0.12807750971585008 0.14798916110561403 -6.5050108630656391E-015 1.5203412994034713E-016 5.5437384367849923E-002 4.7068691699284550E-002 -3.8676270967438337E-015 -0.28354081699962441 -0.35108151134858573 -2.0116336114354248E-015 9.6208564025172474E-016 -6.0267012407814007E-016 3.6044046536419372E-017 8.7189011147812559E-016
|
|
|
|
1.2026070503146559E-015 4.1201831605635363E-002 -3.2486659603760099E-002 0.12807750971584989 0.14798916110561408 -6.5050108630656391E-015 9.3099551480324920E-017 5.5437384367849923E-002 4.7068691699284480E-002 -3.8990903550046676E-015 -0.28354081699962458 -0.35108151134858545 -1.8585745323044683E-015 8.3089214385376231E-016 -5.7943794242433422E-016 1.6228362184643793E-017 8.3909173737863501E-016
|
|
-8.9875410208915991E-030 -3.2486659603757254E-002 -4.1201831605643023E-002 -0.14798916110561297 0.12807750971584725 4.8619734901916953E-029 -6.9690248987368002E-031 4.7068691699288415E-002 -5.5437384367849514E-002 0.50000000588868232 -0.35108151134858606 0.28354081699962030 1.3894100743379659E-029 -6.2126072080984171E-030 4.3312506232071474E-030 -1.2164973826120052E-031 -6.2721260719165434E-030
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
-9.8628943930235077E-030 3.2486659603760279E-002 4.1201831605645146E-002 0.14798916110561680 -0.12807750971585041 5.3325135644498058E-029 -7.5837313976920981E-031 -4.7068691699284765E-002 5.5437384367842062E-002 0.50000000588867721 0.35108151134858406 -0.28354081699962996 1.5223248368559501E-029 -6.8005595393138963E-030 4.7480720351308591E-030 -1.3141386159899770E-031 -6.8758148150297549E-030
|
|
-1.2026070503146559E-015 -4.1201831605635363E-002 3.2486659603760099E-002 -0.12807750971584989 -0.14798916110561408 6.5050108630656391E-015 -9.3099551480324920E-017 -5.5437384367849923E-002 -4.7068691699284480E-002 3.8990903550046676E-015 0.28354081699962458 0.35108151134858545 1.8585745323044683E-015 -8.3089214385376231E-016 5.7943794242433422E-016 -1.6228362184643793E-017 -8.3909173737863501E-016
|
|
|
|
3 0.5000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
|
1 12 27 : spinor index, minimum and maximum band indices
|
|
3.8301697230931260E-035 0.0000000000000000 -3.8473417400210853E-031 -1.4998533703594799E-014 -0.32186355830931351 3.8170613586327409E-002 0.0000000000000000 0.0000000000000000 0.0000000000000000 -8.5114882735402794E-035 -0.57790552524403449 -0.24692524177247691 4.1150949961117418E-014 -5.1068929641241676E-035 0.0000000000000000 0.0000000000000000
|
|
3.2684114970394673E-033 0.0000000000000000 -3.7571696679893411E-034 1.3809106840985814E-032 3.7975521566674866E-021 3.2021849668353347E-020 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.70710678846348274 -2.4566319383574014E-020 5.7495181961827470E-020 0.0000000000000000 -4.3578819960526231E-033 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
-3.2684114970394673E-033 0.0000000000000000 3.7571696679893411E-034 -1.3809106840985814E-032 -3.7975521566674866E-021 -3.2021849668353347E-020 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.70710678846348252 2.4566319383574014E-020 -5.7495181961827470E-020 0.0000000000000000 4.3578819960526231E-033 0.0000000000000000 0.0000000000000000
|
|
-3.8301697230931260E-035 0.0000000000000000 3.8473417400210853E-031 1.4998533703594799E-014 0.32186355830931351 -3.8170613586327409E-002 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.5114882735402794E-035 0.57790552524403449 0.24692524177247691 -4.1150949961117418E-014 5.1068929641241676E-035 0.0000000000000000 0.0000000000000000
|
|
|
|
6.4164108193376199E-017 0.0000000000000000 3.7571696679893412E-033 -1.2913794316588710E-031 1.5415557644344527E-019 -3.4300380962353796E-019 0.0000000000000000 0.0000000000000000 0.0000000000000000 -8.7157639921052461E-033 -7.3603942728612875E-018 -4.2755390331683307E-019 -2.4564375171018604E-032 -8.5552144257834928E-017 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 3.7774225529275110E-015 -1.3880436723964524E-013 -3.8170613586328082E-002 -0.32186355830931335 0.0000000000000000 0.0000000000000000 0.0000000000000000 -8.5114882735402794E-036 0.24692524177247693 -0.57790552524403405 -2.0961600145935875E-030 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 -3.7755202722709817E-015 1.3879660278213001E-013 3.8170613586328082E-002 0.32186355830931335 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.5114882735402794E-036 -0.24692524177247699 0.57790552524403405 2.0961600145935875E-030 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
-6.4164108193376199E-017 0.0000000000000000 -3.7571696679893412E-033 1.2913794316588710E-031 -1.5415557644344527E-019 3.4300380962353796E-019 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.7157639921052461E-033 7.3603942728612875E-018 4.2755390331683307E-019 2.4564375171018604E-032 8.5552144257834928E-017 0.0000000000000000 0.0000000000000000
|
|
|
|
4 0.2500000000 0.2500000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
|
1 12 28 : spinor index, minimum and maximum band indices
|
|
0.11405873451729223 0.0000000000000000 -0.23546202097124866 -1.0249723439205300E-014 -7.5095022555978797E-029 1.4256280234270332E-002 1.6008330212215150E-072 -4.0356122523790583E-016 8.0041651061075750E-073 1.0211551832557298E-015 -8.2276812085473522E-030 0.65046168029731499 -2.8615062075332712E-002 0.0000000000000000 8.5241414050527639E-002 3.0015619147903406E-073 -1.2637206311404530E-002
|
|
1.2970648841605209E-016 0.0000000000000000 -2.6776513017420174E-016 0.10777800260674454 -0.20344147977690030 1.6212103833065352E-017 -2.4476840433737368E-032 -0.17944970424762796 -1.2238420216868684E-032 0.45407235424606457 -0.45674014977267807 7.3969872414969147E-016 -3.2540771500809966E-017 0.0000000000000000 9.6935710631055850E-017 -4.5894075813257564E-033 -1.4370908646132197E-017
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
1.2970648841603394E-016 0.0000000000000000 -2.6776513017416427E-016 0.10777800260674460 -0.20344147977690041 1.6212103833063084E-017 2.4476840433737368E-032 -0.17944970424762796 1.2238420216868684E-032 0.45407235424606457 -0.45674014977267796 7.3969872414958813E-016 -3.2540771500805417E-017 0.0000000000000000 9.6935710631042292E-017 4.5894075813257564E-033 -1.4370908646130188E-017
|
|
-0.11405873451729223 0.0000000000000000 0.23546202097124866 1.0249723439205300E-014 7.5095022555978797E-029 -1.4256280234270332E-002 -1.6008330212215150E-072 4.0356122523790583E-016 -8.0041651061075750E-073 -1.0211551832557298E-015 8.2276812085473522E-030 -0.65046168029731499 2.8615062075332712E-002 0.0000000000000000 -8.5241414050527639E-002 -3.0015619147903406E-073 1.2637206311404530E-002
|
|
|
|
8.4830568833071528E-057 0.0000000000000000 -1.7512360856982293E-056 -8.4996316805575910E-030 -1.5967693001622960E-029 1.0603031559441650E-057 -2.1523961360357707E-017 1.4098841695660923E-029 -1.0761980680178853E-017 -3.5706112729657061E-029 -3.5848571791187747E-029 4.8377736766289603E-056 -2.1282298136282648E-057 0.0000000000000000 6.3397842108666782E-057 -4.0357427550670704E-018 -9.3988540587814491E-058
|
|
-1.2970648841600493E-016 0.0000000000000000 2.6776513017410441E-016 -0.10777800260674987 -0.20344147977689339 -1.6212103833059460E-017 -2.4476840433746263E-032 0.17944970424763437 -1.2238420216873132E-032 -0.45407235424593645 -0.45674014977280492 -7.3969872414942266E-016 3.2540771500798139E-017 0.0000000000000000 -9.6935710631020623E-017 -4.5894075813274246E-033 1.4370908646126974E-017
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
1.2970648841600493E-016 0.0000000000000000 -2.6776513017410441E-016 0.10777800260674987 0.20344147977689328 1.6212103833059460E-017 -2.4476840433742842E-032 -0.17944970424763437 -1.2238420216871421E-032 0.45407235424593645 0.45674014977280503 7.3969872414942266E-016 -3.2540771500798139E-017 0.0000000000000000 9.6935710631020623E-017 -4.5894075813267828E-033 -1.4370908646126974E-017
|
|
-8.4830568833071528E-057 0.0000000000000000 1.7512360856982293E-056 8.4996316805575910E-030 1.5967693001622960E-029 -1.0603031559441650E-057 2.1523961360357707E-017 -1.4098841695660923E-029 1.0761980680178853E-017 3.5706112729657061E-029 3.5848571791187747E-029 -4.8377736766289603E-056 2.1282298136282648E-057 0.0000000000000000 -6.3397842108666782E-057 4.0357427550670704E-018 9.3988540587814491E-058
|
|
|
|
5 0.5000000000 0.2500000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
|
1 12 26 : spinor index, minimum and maximum band indices
|
|
-6.3668189435616237E-016 -0.18223854982126789 -4.9236733163543227E-015 7.4171311499880794E-016 -7.1437508893710305E-017 -2.4220390038509475E-002 8.5269507474275604E-016 1.3370319781479410E-015 -7.5133050247464681E-002 2.6175052499622367E-015 1.0144798346011778E-013 0.45708432412351058 1.4272285798483975E-015 1.8676002234447431E-015 4.0390906993363444E-002
|
|
-3.9006444403437280E-030 -1.1192009657532371E-015 -3.0238277993990591E-029 0.13007658391645993 -0.22022796738043829 -1.4874725434660121E-016 0.14953984256448338 8.2084132100147222E-030 -4.6142258308914335E-016 0.45904020626500547 -0.44888712188601743 9.6109557704032248E-014 8.7670860389131959E-030 1.1465900567272340E-029 2.4805696796291071E-016
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
-3.5047980595012034E-030 -1.0001488463490106E-015 -2.7021759073373006E-029 0.13007658391648030 0.22022796738041847 -1.3292464837377286E-016 0.14953984256448932 7.3409867883768362E-030 -4.1233994454731150E-016 0.45904020626500514 0.44888712188601965 -1.0338072313387919E-013 7.8306949231194690E-030 1.0253874782319225E-029 2.2167054704958030E-016
|
|
6.3668189435616237E-016 0.18223854982126789 4.9236733163543227E-015 -7.4171311499880794E-016 7.1437508893710305E-017 2.4220390038509475E-002 -8.5269507474275604E-016 -1.3370319781479410E-015 7.5133050247464681E-002 -2.6175052499622367E-015 -1.0144798346011778E-013 -0.45708432412351058 -1.4272285798483975E-015 -1.8676002234447431E-015 -4.0390906993363444E-002
|
|
|
|
-5.3056824529680209E-016 -0.18223854982126789 -4.9236733163543227E-015 7.4036041072192792E-016 3.0045909029674252E-017 -2.4220390038509496E-002 8.5113996637112640E-016 1.3051978834301330E-015 -7.5133050247464597E-002 2.6127315571761811E-015 1.0168625660577876E-013 0.45708432412351024 1.4484513096602696E-015 1.8251547638209989E-015 4.0390906993363389E-002
|
|
-3.1541802740951059E-030 -1.0866470977127699E-015 -2.9358746130001496E-029 0.13007658391648030 0.22022796738041847 -1.4442068687788747E-016 0.14953984256448924 7.7797553366254320E-030 -4.4800132065244875E-016 0.45904020626500491 0.44888712188601987 -1.0319415938154905E-013 8.6386818504508475E-030 1.0879192393604050E-029 2.4084180817599187E-016
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
-3.0284833209840673E-030 -1.0365749548733396E-015 -2.8005910114608585E-029 0.13007658391645993 -0.22022796738043829 -1.3776585544499688E-016 0.14953984256448336 7.4271620057299764E-030 -4.2735764878586052E-016 0.45904020626500536 -0.44888712188601754 9.5909708886168520E-014 8.2366865939716298E-030 1.0385743193524026E-029 2.2974394075787760E-016
|
|
5.3056824529680209E-016 0.18223854982126789 4.9236733163543227E-015 -7.4036041072192792E-016 -3.0045909029674252E-017 2.4220390038509496E-002 -8.5113996637112640E-016 -1.3051978834301330E-015 7.5133050247464597E-002 -2.6127315571761811E-015 -1.0168625660577876E-013 -0.45708432412351024 -1.4484513096602696E-015 -1.8251547638209989E-015 -4.0390906993363389E-002
|
|
|
|
6 0.5000000000 0.5000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
|
1 12 25 : spinor index, minimum and maximum band indices
|
|
1.9904393575877005E-044 -1.5213912285706144E-030 0.0000000000000000 8.3729592206912046E-018 7.3577767781499387E-018 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -2.3025874687632881E-017 -5.5396052311209310E-018 3.8836854682080942E-030 0.0000000000000000 0.0000000000000000
|
|
-1.2336801708594021E-029 9.4296276028308642E-016 0.0000000000000000 0.22619354084849880 0.19876862389466571 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.62203863526044945 -0.14965114353276954 -2.4005413215827795E-015 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
1.2336801708593996E-029 -9.4296276028308445E-016 0.0000000000000000 -0.22619354084849885 -0.19876862389466565 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.62203863526044945 0.14965114353276948 2.4005413215827748E-015 0.0000000000000000 0.0000000000000000
|
|
-1.9904393575877005E-044 1.5213912285706144E-030 0.0000000000000000 -8.3729592206912046E-018 -7.3577767781499387E-018 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.3025874687632881E-017 5.5396052311209310E-018 -3.8836854682080942E-030 0.0000000000000000 0.0000000000000000
|
|
|
|
3.3823515129924870E-015 -0.25852985192404110 0.0000000000000000 -8.2896497133453311E-016 -6.9643953468960711E-016 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.2240652965211908E-015 -2.3491838355034916E-014 0.65815069114715030 0.0000000000000000 0.0000000000000000
|
|
-1.4707475819705201E-031 1.1241651056193009E-017 0.0000000000000000 0.19876862389466440 -0.22619354084849866 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.14965114353277023 -0.62203863526045011 -2.2661669332034500E-014 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
-4.0115646914573124E-031 3.0662372662402646E-017 0.0000000000000000 0.19876862389466440 -0.22619354084849866 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.14965114353277012 -0.62203863526045011 -2.2717014727130095E-014 0.0000000000000000 0.0000000000000000
|
|
-3.3823515129924870E-015 0.25852985192404110 0.0000000000000000 8.2896497133453311E-016 6.9643953468960711E-016 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -2.2240652965211908E-015 2.3491838355034916E-014 -0.65815069114715030 0.0000000000000000 0.0000000000000000
|
|
|
|
7 0.2500000000 0.2500000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
|
1 12 28 : spinor index, minimum and maximum band indices
|
|
6.5185430169567571E-002 -3.5038568544752853E-002 -6.5914736754188663E-003 -0.15525577702516663 6.8417886978873995E-003 8.2533393249869927E-002 7.8168717743380516E-004 -1.6579945584513589E-002 0.0000000000000000 0.26850385997716292 0.30136108599967554 -0.21680511699339700 2.5889253990976670E-003 1.5209320034720263E-002 1.3345850802680949E-002 4.6941946680567836E-002 -2.6538822391732445E-002
|
|
0.13037086033913570 3.5038568544752832E-002 6.5914736754215351E-003 0.15525577702517801 -6.8417886979202924E-003 0.16506678649971773 -7.8168717743100878E-004 1.6579945584513235E-002 0.0000000000000000 0.53700771995465735 -0.30136108599945866 0.21680511699328650 -2.5889253990982360E-003 -1.5209320034722170E-002 2.6691701605374533E-002 -4.6941946680564117E-002 2.6538822391730377E-002
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
4.5796699765787707E-016 -1.1416767302579048E-002 6.0688580943984272E-002 -1.1850325639411172E-002 -0.26891089397617984 -3.1891156382357622E-014 2.8717308139104315E-002 1.3539219069360368E-003 0.0000000000000000 2.8532731732866523E-014 -0.37551747797341473 -0.52197271237544640 -2.6343315048716787E-002 4.4841503282434751E-003 9.7144514654701197E-017 4.5966588755524715E-002 8.1305836656931224E-002
|
|
-6.5185430169567571E-002 3.5038568544752853E-002 6.5914736754188663E-003 0.15525577702516663 -6.8417886978873995E-003 -8.2533393249869927E-002 -7.8168717743380516E-004 1.6579945584513589E-002 0.0000000000000000 -0.26850385997716292 -0.30136108599967554 0.21680511699339700 -2.5889253990976670E-003 -1.5209320034720263E-002 -1.3345850802680949E-002 -4.6941946680567836E-002 2.6538822391732445E-002
|
|
|
|
6.5185430169567432E-002 -3.5038568544752728E-002 -6.5914736754187509E-003 -0.15525577702516671 6.8417886978873821E-003 8.2533393249869955E-002 7.8168717743375485E-004 -1.6579945584513561E-002 0.0000000000000000 0.26850385997716264 0.30136108599967532 -0.21680511699339683 2.5889253990975781E-003 1.5209320034720286E-002 1.3345850802680918E-002 4.6941946680567830E-002 -2.6538822391732407E-002
|
|
4.5796699765787707E-016 -1.1416767302579090E-002 6.0688580943984292E-002 -1.1850325639411172E-002 -0.26891089397617984 -3.1891156382357622E-014 2.8717308139104281E-002 1.3539219069360420E-003 0.0000000000000000 2.8088642523016460E-014 -0.37551747797341473 -0.52197271237544651 -2.6343315048716776E-002 4.4841503282434759E-003 9.5409791178724390E-017 4.5966588755524763E-002 8.1305836656931169E-002
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
0.13037086033913564 3.5038568544752853E-002 6.5914736754213929E-003 0.15525577702517812 -6.8417886979203479E-003 0.16506678649971770 -7.8168717743102439E-004 1.6579945584513207E-002 0.0000000000000000 0.53700771995465746 -0.30136108599945843 0.21680511699328692 -2.5889253990982568E-003 -1.5209320034722151E-002 2.6691701605374596E-002 -4.6941946680564152E-002 2.6538822391730353E-002
|
|
-6.5185430169567432E-002 3.5038568544752728E-002 6.5914736754187509E-003 0.15525577702516671 -6.8417886978873821E-003 -8.2533393249869955E-002 -7.8168717743375485E-004 1.6579945584513561E-002 0.0000000000000000 -0.26850385997716264 -0.30136108599967532 0.21680511699339683 -2.5889253990975781E-003 -1.5209320034720286E-002 -1.3345850802680918E-002 -4.6941946680567830E-002 2.6538822391732407E-002
|
|
|
|
8 0.5000000000 0.2500000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
|
1 12 26 : spinor index, minimum and maximum band indices
|
|
-6.3902110296014757E-017 -9.3076033745933400E-018 1.4574573712154764E-018 6.3625020862179494E-017 6.9786660235996577E-018 3.9635343096053287E-017 -1.0602157366543321E-017 -2.0603807915533907E-020 4.4108003956556141E-019 3.4956394117262753E-018 -1.8376999757161989E-019 -3.0927763597852459E-018 0.0000000000000000 -3.1137320462453242E-019 -2.0826701349418139E-020
|
|
1.8469445908623847E-017 0.18939373930528577 5.3672720102345376E-015 3.6744061299585066E-014 0.19906928784828620 1.6855865508930965E-016 -4.5690151792572493E-035 -5.1234444209252668E-002 6.4757479001692958E-002 4.3669839910413437E-016 -0.45697153295168591 -0.45406815591303057 0.0000000000000000 1.7732931159954541E-017 -5.1788702007069407E-002
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
-1.8469445908623835E-017 -0.18939373930528572 -5.3680060741837366E-015 -3.6728848115247388E-014 -0.19906928784828609 -1.6855865508930965E-016 5.3787778486691807E-036 5.1234444209252668E-002 -6.4757479001692930E-002 -4.3669839910413427E-016 0.45697153295168591 0.45406815591303057 0.0000000000000000 -1.7732931159954553E-017 5.1788702007069379E-002
|
|
6.3902110296014757E-017 9.3076033745933400E-018 -1.4574573712154764E-018 -6.3625020862179494E-017 -6.9786660235996577E-018 -3.9635343096053287E-017 1.0602157366543321E-017 2.0603807915533907E-020 -4.4108003956556141E-019 -3.4956394117262753E-018 1.8376999757161989E-019 3.0927763597852459E-018 0.0000000000000000 3.1137320462453242E-019 2.0826701349418139E-020
|
|
|
|
-5.1382803247400577E-020 0.18939373930528286 -9.8521484661681720E-018 -1.4975546199713079E-014 -0.19906928784828906 -4.6893752270371995E-019 -3.4045953094161118E-035 -5.1234444209262001E-002 -6.4757479001681537E-002 -1.2149139736317286E-018 -0.45697153295107440 0.45406815591364624 0.0000000000000000 -4.9333787126022779E-020 -5.1788702007072474E-002
|
|
-2.7423270555167738E-002 -1.2886061741333177E-016 0.12444747797607369 1.0236327120419281E-014 -1.3662752402271416E-016 -0.25027440594582290 -1.9614254233517326E-020 3.4854439737542258E-017 -4.4448481912953314E-017 -0.64840593534262703 3.1087458843089252E-016 3.1166500806526016E-016 0.0000000000000000 -2.6329699945602331E-002 3.5231497502317978E-017
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
-2.7423270555167752E-002 -1.2973986782186648E-016 0.12444747797607361 1.0223036072694910E-014 -1.3569121362929055E-016 -0.25027440594582290 1.9614254233517085E-020 3.5101685432529068E-017 -4.4137131296789429E-017 -0.64840593534262703 3.1307982840172554E-016 3.0948187181129249E-016 0.0000000000000000 -2.6329699945602310E-002 3.5481417918511137E-017
|
|
5.1382803247400577E-020 -0.18939373930528286 9.8521484661681720E-018 1.4975546199713079E-014 0.19906928784828906 4.6893752270371995E-019 3.4045953094161118E-035 5.1234444209262001E-002 6.4757479001681537E-002 1.2149139736317286E-018 0.45697153295107440 -0.45406815591364624 0.0000000000000000 4.9333787126022779E-020 5.1788702007072474E-002
|
|
|
|
9 0.5000000000 0.5000000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
|
1 12 26 : spinor index, minimum and maximum band indices
|
|
0.0000000000000000 -1.8230783598022972E-014 0.19293299718525062 2.5466225671343455E-016 1.0409089582396298E-015 1.5326428947128836E-028 1.1573175490054142E-016 -1.3550276889043726E-016 0.0000000000000000 -1.8661991535287374E-014 -3.5152784546027826E-014 -0.46127742169477443 0.0000000000000000 1.9322950357351540E-015 0.0000000000000000
|
|
0.0000000000000000 7.1307488708024601E-029 -7.5579680122416447E-016 -0.27507746919793985 -9.1363091035742541E-002 2.7706028680412377E-014 1.4396808402775799E-002 4.5999674987817193E-002 0.0000000000000000 -0.58187627301991085 0.27401082087626072 1.8070107492244622E-015 0.0000000000000000 -7.5695833700634030E-030 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 -1.1638664467388150E-028 1.2328740225980597E-015 -9.1363091035743693E-002 0.27507746919793874 6.6430297191598048E-014 4.5999674987818318E-002 -1.4396808402775334E-002 0.0000000000000000 -0.27401082087626039 -0.58187627301991118 5.6651283044966971E-014 0.0000000000000000 1.2347687478599862E-029 0.0000000000000000
|
|
0.0000000000000000 1.8230783598022972E-014 -0.19293299718525062 -2.5466225671343455E-016 -1.0409089582396298E-015 -1.5326428947128836E-028 -1.1573175490054142E-016 1.3550276889043726E-016 0.0000000000000000 1.8661991535287374E-014 3.5152784546027826E-014 0.46127742169477443 0.0000000000000000 -1.9322950357351540E-015 0.0000000000000000
|
|
|
|
0.0000000000000000 1.8209780391112807E-014 -0.19293299718525059 -2.6360054071206119E-016 -1.0849558116118420E-015 -1.6039482283692331E-028 -1.2080760720516328E-016 1.4098863375687541E-016 0.0000000000000000 1.8621223863448538E-014 3.5178394099917911E-014 0.46127742169477443 0.0000000000000000 -1.9322950357351540E-015 0.0000000000000000
|
|
0.0000000000000000 1.1931507925383082E-028 -1.2629814828551432E-015 9.1363091035743665E-002 -0.27507746919793874 -6.6430297191598061E-014 -4.5999674987818290E-002 1.4396808402775303E-002 0.0000000000000000 0.27401082087626039 0.58187627301991096 -5.6564282479981723E-014 0.0000000000000000 -1.2649224783478277E-029 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 -7.6399142749002089E-029 8.0827335401526789E-016 0.27507746919793996 9.1363091035742680E-002 -2.7811681194123867E-014 -1.4396808402775827E-002 -4.5999674987817159E-002 0.0000000000000000 0.58187627301991085 -0.27401082087626094 -1.9324752852243200E-015 0.0000000000000000 8.0951553765635636E-030 0.0000000000000000
|
|
0.0000000000000000 -1.8209780391112807E-014 0.19293299718525059 2.6360054071206119E-016 1.0849558116118420E-015 1.6039482283692331E-028 1.2080760720516328E-016 -1.4098863375687541E-016 0.0000000000000000 -1.8621223863448538E-014 -3.5178394099917911E-014 -0.46127742169477443 0.0000000000000000 1.9322950357351540E-015 0.0000000000000000
|
|
|
|
10 0.5000000000 0.5000000000 0.5000000000 : k-point index, k-point (lattice coordinates)
|
|
1 12 28 : spinor index, minimum and maximum band indices
|
|
1.8148523246257962E-036 -1.8037678867527362E-031 0.0000000000000000 0.10927326990241099 -8.6606668049354504E-002 -0.25411162833313000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.36421554683710755 0.10704988537924737 -0.52141469054033052 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
7.2594092985031848E-036 -6.9437201456989725E-015 0.0000000000000000 -0.22220175151177129 0.12479335934108761 -0.13808360224645710 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.49331257156752850 0.30519835063327877 -0.28192657826638168 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
7.2594092985031848E-036 -6.9472764684368455E-015 0.0000000000000000 -0.22220175151177129 0.12479335934108766 -0.13808360224645716 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.49331257156752861 0.30519835063327866 -0.28192657826638179 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
-1.8148523246257962E-036 1.8037678867527362E-031 0.0000000000000000 -0.10927326990241099 8.6606668049354504E-002 0.25411162833313000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.36421554683710755 -0.10704988537924737 0.52141469054033052 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
|
|
-2.2364641157415879E-018 -3.9333031062017203E-018 0.0000000000000000 -1.8675142556531655E-018 7.9250467726595417E-020 6.0409650092118317E-019 0.0000000000000000 0.0000000000000000 0.0000000000000000 -2.3004004700794433E-018 -7.1582385332678389E-018 -3.7238990687529476E-018 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
-2.9037637194012739E-035 8.5695585101572758E-031 0.0000000000000000 0.15066458186921941 0.24686025324795799 -1.9346349950785817E-002 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.19993915125460091 0.55801452565309440 0.25422440281092951 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
-8.7112911582038217E-035 -8.5655986057627803E-031 0.0000000000000000 -0.15066458186921936 -0.24686025324795799 1.9346349950785831E-002 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.19993915125460079 -0.55801452565309440 -0.25422440281092951 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
2.2364641157415879E-018 3.9333031062017203E-018 0.0000000000000000 1.8675142556531655E-018 -7.9250467726595417E-020 -6.0409650092118317E-019 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.3004004700794433E-018 7.1582385332678389E-018 3.7238990687529476E-018 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
|