[QE-users] switched phonon mode symmetries

[Elio Physics]

Dear all,

I have performed some calculations on a structure, the spacegroup (SG) of which is 62 (Pnma).
This spacegroup is also found by QE (confirmed using the verbosity ='high' flag in an scf run and running a thermo_pw.x to determine the SG and the special points in the reciprocal Brillouin zone).
When I did a phonon calculation, some modes did not have the correct symmetry:

For the SG 62, I expect 10 Ag + 5 B1g + 10 B2g + 5 B3g
However, what i got was: 10 Ag + 5 B1g  + 5 B2g + 10 B3g
which, if I am not mistaken, is a charactaeristic of the space group 53 (Pmna)

Anyone has an idea of what could be going wrong?

Regards

Elio M
Federal University of Rondonia
Porto Velho
Brazil
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