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.
Dear all,
I think I found a small typo/error in the methods related to the
ibravparameters.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.
https://github.com/aiidateam/qe-tools/blob/5fe555c3aab02edb62e250e12d85d5ee1b463f06/qe_tools/parsers/_input_base.py#L984-L988