[QE-users] B3u and B3g crystallographic axes in QE for the Pnma spacegroup

[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   10Ag + 5B1g + 10B2g + 5B3g + 5Au + 10B1u + 5B2u +10B3u.
However, what i got was:  10Ag + 5B1g + 10B2g + 10B3g + 5Au + 10B1u + 5B2u +5B3u.

which, if I am not mistaken, is a characteristic of the space group 53 (Pmna)

Could this be due to the way the spacegroup 62 was set in Quantum espresso?

Any help would be appreciated

Regards

Elio M
Federal University of Rondonia
Porto Velho
Brazil
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