Dear Paolo, Thanks for your advice. The wild pressure oscillations dissapear using a smaller value of con_thr.
>it looks like a nonlinear interaction between symmetry and insufficient >convergence of self-consistency. If you reduce the convergence >threshold >to conv_thr=1.0e-8 or so (default is 10e-6) the jumps disappear; same if >you use all symmetries, whether their fractional translation is >commensurate or not with the FFT grid (option use_all_frac). I guess >that the discrepancy wrt previous versions has a similar origin. >The default value for the convergence threshold is good if you are >interested in energies, reasonable if you are interested in forces, >not so good for stress and pressure Best regards -- Eduardo Menendez Proupin Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://fisica.ciencias.uchile.cl/~emenendez *"Lograremos el anhelado desarrollo cuando sea la ciudadan?a, y no los cient?ficos, la que pida m?s ciencia para Chile." J. Babul* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130405/6617e195/attachment.html
