Dear all, I have been calculating the phonons (QE 5.0.2) on a 6x6x6(=28) grid of q-points. There are 15 irreps and 5 atoms in the structure. Everything has gone fine until q-point 22, but q-point 23 has failed with error message:
Error in routine phq_setup (1): problem with modes file I have tried to "recover" the calculations but without success. Hence, I am now calculating q-points 23-28 with the start-q/last-q option, and it seems to work (so far: 2nd irrep of q-point 23 in under way). Have you ever encounted such a problem? Thank you for your help. Best regards Pascal >----------------- Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.boulet at univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50