mirror of
https://github.com/triqs/dft_tools
synced 2024-09-12 05:38:31 +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
44 KiB
Plaintext
142 lines
44 KiB
Plaintext
10 5 3 : number of k-points, lmmax, reduced lmmax
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1 0.000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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1 12 28 : spinor index, minimum and maximum band indices
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2 0.5555555556E-01 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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1 12 28 : spinor index, minimum and maximum band indices
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3 0.1111111111 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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1 12 28 : spinor index, minimum and maximum band indices
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4 0.1666666667 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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1 12 28 : spinor index, minimum and maximum band indices
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5 0.2222222222 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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1 12 28 : spinor index, minimum and maximum band indices
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9.6572458445953404E-016 -5.1406861767538586E-002 1.6467689398187799E-002 0.15543269003886989 -0.13104675551253908 -1.1917747832686609E-014 -4.9712867813655555E-015 8.4017247633574835E-002 2.3587926638007628E-002 -1.9068548132886737E-015 0.41814287528476435 -0.25827673121181227 1.9753457409399561E-016 -4.6091400621932307E-016 5.7614250777415379E-016 -2.7744005285076810E-016 2.7161003937924396E-016
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6 0.2777777778 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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1 12 28 : spinor index, minimum and maximum band indices
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5.8809755094276281E-016 -3.1029858619567179E-004 -5.8381708210154863E-002 0.21609139279449846 3.8940648301788734E-002 3.9043142965366756E-015 -6.7658445096887308E-015 -6.1655459694230232E-002 3.4744027319234254E-002 -2.1384810828581596E-015 -8.0963181509075860E-002 0.47982088361080877 -2.0038879513605254E-015 -1.3722276188664468E-015 -8.3041552332195696E-017 3.4969342221856992E-016 -1.5246973542960519E-015
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3.4850225241052615E-016 -2.6037142923160026E-004 -4.8988069826640564E-002 0.18132220799444829 3.2675083627835139E-002 3.2780993117365119E-015 -5.6566952512845265E-015 -5.1735073489494278E-002 2.9153700509182839E-002 -1.7943968505385312E-015 -6.7936175743204930E-002 0.40261752646898646 -1.7207298712769728E-015 -1.1761951018855256E-015 -6.2621498480016419E-017 2.7124638200311459E-016 -1.1380776680281244E-015
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1.3227767125686541E-030 -5.8381708210159311E-002 3.1029858619770044E-004 3.8940648301788054E-002 -0.21609139279449430 1.2442365163620341E-029 -2.1470572252937645E-029 3.4744027319244648E-002 6.1655459694224243E-002 -0.45451947437197143 0.47982088361080377 8.0963181509075263E-002 -6.5312081998093370E-030 -4.4643701669097110E-030 -2.3768639480210695E-031 1.0295437659660245E-030 -4.3196919020903190E-030
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7 0.3333333333 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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1 12 28 : spinor index, minimum and maximum band indices
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1.9463910383346455E-016 -1.3935306512214385E-002 3.4143481304968908E-002 -9.1128268523844883E-002 -0.11995740578082145 -2.3789223801867890E-016 9.6255119317643010E-016 -1.5271036368372480E-002 -3.1543178333921569E-002 1.3830124110049107E-015 -7.6324754209390847E-002 0.30641842069572572 -4.9308572971144347E-015 1.8598847699642166E-015 1.9734242472004044E-016 -1.1193438045978322E-016 -5.4336749820175523E-016
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8 0.3888888889 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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1 12 27 : spinor index, minimum and maximum band indices
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1.7091761797276113E-015 -2.2102182130640465E-002 -5.2658331567458076E-002 -9.1379178130961122E-002 0.27908134658704720 -9.8949476316935045E-015 -1.0759361469052791E-014 -1.0418536228173529E-002 -4.2441703095499279E-002 -8.2181112795377600E-016 0.55458811704195288 0.20624094598071951 8.8576174345632190E-015 5.8047492896409443E-016 1.4565620902710147E-015 3.5103952590710575E-016
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9 0.4444444444 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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1 12 27 : spinor index, minimum and maximum band indices
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10 0.5000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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