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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