mirror of
https://github.com/triqs/dft_tools
synced 2024-07-11 05:43:48 +02:00
ce4aed3551
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.
42 lines
1.4 KiB
Plaintext
42 lines
1.4 KiB
Plaintext
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+----------------------------+
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| Real-space lattice vectors |
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+----------------------------+
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vector a1 : 7.260500000 0.000000000 0.000000000
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vector a2 : 0.000000000 7.260500000 0.000000000
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vector a3 : 0.000000000 0.000000000 7.260500000
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Stored column-wise as a matrix :
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7.260500000 0.000000000 0.000000000
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0.000000000 7.260500000 0.000000000
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0.000000000 0.000000000 7.260500000
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Inverse of matrix :
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0.1377315612 0.000000000 0.000000000
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0.000000000 0.1377315612 0.000000000
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0.000000000 0.000000000 0.1377315612
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Unit cell volume : 382.7362428
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+----------------------------------+
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| Reciprocal-space lattice vectors |
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+----------------------------------+
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vector b1 : 0.8653929216 0.000000000 0.000000000
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vector b2 : 0.000000000 0.8653929216 0.000000000
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vector b3 : 0.000000000 0.000000000 0.8653929216
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Stored column-wise as a matrix :
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0.8653929216 0.000000000 0.000000000
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0.000000000 0.8653929216 0.000000000
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0.000000000 0.000000000 0.8653929216
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Inverse of matrix :
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1.155544464 0.000000000 0.000000000
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0.000000000 1.155544464 0.000000000
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0.000000000 0.000000000 1.155544464
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Brillouin zone volume : 0.6480970070
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