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Dear all,
I think I found a small typo/error in the methods related to the ibrav parameters.
In the PW Input documentation one finds that the first lattice vector of the reconstructed cell for an orthorhombic base-centered structure (ibrav=-9) has the following shape:
v1 = (a/2, -b/2, 0)
Therefore, I think the following code needs to be adapted so that the minus is in the second component of the first lattice vector and not in the second lattice vector.
qe-tools/qe_tools/parsers/_input_base.py
Lines 984 to 988 in 5fe555c
| elif ibrav == -9: | |
| # -9 as 9, alternate description | |
| # v1 = (a/2,-b/2,0), v2 = (a/2,-b/2,0), v3 = (0,0,c) | |
| cell = np.array([[0.5 * alat, 0.5 * b, 0.], [0.5 * alat, -0.5 * b, 0.], | |
| [0., 0., c]]) |
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