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
