[Pw_forum] weird error when computing phonons

Pascal BOULET pascal.boulet at univ-amu.fr
Wed Mar 19 08:39:41 CET 2014

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 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

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