aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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Ph Symmetry labels not correct when Raman active #962

Open mkotiuga opened 1 year ago

mkotiuga commented 1 year ago

The symmetry labels are parsed as the last field on lines with '-->' in the ph output:

https://github.com/aiidateam/aiida-quantumespresso/blob/5d4a7d9405b757e2ecf65a72c1ee92aa2fb36a39/src/aiida_quantumespresso/parsers/parse_raw/ph.py#L165

In cases where the mode is Raman active (thus the last field is "R" or "I+R" - if both Raman and IR active), the R/I+R label is kept and not the point symmetry label - Only the IR only case is treated. Note the "R" and "I" labels are only relevant for gamma point calcuations. https://github.com/aiidateam/aiida-quantumespresso/blob/5d4a7d9405b757e2ecf65a72c1ee92aa2fb36a39/src/aiida_quantumespresso/parsers/parse_raw/ph.py#L169

I suggest is just better to keep everything after the '-->' as it is all information related to the symmetry (labels in different conventions) so different users may have different preferences. i.e. something like:

symm_label = line.split('-->')[-1] replacing L169-172

running the following pw.in and ph.in should produce a system with R and I+R labels at gamma (the SSSP - with the updated Barium should be OK) ph.in.txt pw.in.txt

mbercx commented 1 year ago

Thanks @mkotiuga! I'll try to fix this asap.