Hi Patricia, I suppose that your problem is not connected to atoms number in the unit cell. Otherwise a warning message should be appeared.
Unfortunately, your message is not informative to say more. Regards, Eyvaz Isaev Theoretical Physics Department Moscow Steel and Alloys Institute --- Patricia Paredes <patricia at fcq.unc.edu.ar> wrote: > Hi, I-m trying to calculate some properties of an > adsorbate-surface system. I have 72 atoms in the > 'unit cell' (ibrav=0) and the old version of pwscf > starts and dies before the first scf iteration > without any message. Is there any restriction with > respect to the number of atoms in the unit cell?? > > thanks > > Patricia. > > <bold><underline>Prof. Dr. Patricia Paredes Olivera > > </underline></bold>Facultad de Ciencias Qu?micas > > Universidad Nacional de C?rdoba > > ph/fax: 054-0351-434-4972 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum __________________________________________________ Do you Yahoo!? Yahoo! Platinum - Watch CBS' NCAA March Madness, live on your desktop! http://platinum.yahoo.com
