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dft_tools/test/python/elk/elk_equiv_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 : 6.750100000 0.000000000 0.000000000
vector a2 : 0.000000000 6.750100000 0.000000000
vector a3 : 0.000000000 0.000000000 6.750100000
Stored column-wise as a matrix :
6.750100000 0.000000000 0.000000000
0.000000000 6.750100000 0.000000000
0.000000000 0.000000000 6.750100000
Inverse of matrix :
0.1481459534 0.000000000 0.000000000
0.000000000 0.1481459534 0.000000000
0.000000000 0.000000000 0.1481459534
Unit cell volume : 307.5605440
+----------------------------------+
| Reciprocal-space lattice vectors |
+----------------------------------+
vector b1 : 0.9308284777 0.000000000 0.000000000
vector b2 : 0.000000000 0.9308284777 0.000000000
vector b3 : 0.000000000 0.000000000 0.9308284777
Stored column-wise as a matrix :
0.9308284777 0.000000000 0.000000000
0.000000000 0.9308284777 0.000000000
0.000000000 0.000000000 0.9308284777
Inverse of matrix :
1.074311781 0.000000000 0.000000000
0.000000000 1.074311781 0.000000000
0.000000000 0.000000000 1.074311781
Brillouin zone volume : 0.8065085666