Closed giovannipizzi closed 4 years ago
Here: https://github.com/aiidateam/qe-tools/blob/develop/qe_tools/parsers/qeinputparser.py#L1107
we are assuming that alat is np.linalg.norm(cell[0]). This is true only for ibrav = 0. For the other cases, we should use the value already stored above in alat.
alat
np.linalg.norm(cell[0])
Here is an example input file that gives the wrong result:
scf.in.txt
See #18 on how to run the example
Here: https://github.com/aiidateam/qe-tools/blob/develop/qe_tools/parsers/qeinputparser.py#L1107
we are assuming that
alat
isnp.linalg.norm(cell[0])
. This is true only for ibrav = 0. For the other cases, we should use the value already stored above inalat
.Here is an example input file that gives the wrong result:
scf.in.txt