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dft_tools/test/python/elk/elk_bands_convert/LATTICE.OUT
AlynJ ce4aed3551
elk-interface bug fixes (#228)
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.
2022-11-10 11:11:28 -05:00

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+----------------------------+
| Real-space lattice vectors |
+----------------------------+
vector a1 : 7.260500000 0.000000000 0.000000000
vector a2 : 0.000000000 7.260500000 0.000000000
vector a3 : 0.000000000 0.000000000 7.260500000
Stored column-wise as a matrix :
7.260500000 0.000000000 0.000000000
0.000000000 7.260500000 0.000000000
0.000000000 0.000000000 7.260500000
Inverse of matrix :
0.1377315612 0.000000000 0.000000000
0.000000000 0.1377315612 0.000000000
0.000000000 0.000000000 0.1377315612
Unit cell volume : 382.7362428
+----------------------------------+
| Reciprocal-space lattice vectors |
+----------------------------------+
vector b1 : 0.8653929216 0.000000000 0.000000000
vector b2 : 0.000000000 0.8653929216 0.000000000
vector b3 : 0.000000000 0.000000000 0.8653929216
Stored column-wise as a matrix :
0.8653929216 0.000000000 0.000000000
0.000000000 0.8653929216 0.000000000
0.000000000 0.000000000 0.8653929216
Inverse of matrix :
1.155544464 0.000000000 0.000000000
0.000000000 1.155544464 0.000000000
0.000000000 0.000000000 1.155544464
Brillouin zone volume : 0.6480970070