Dear All, When I perform the scf calculation with high kp (45 45 45) and cut-off (42 Ry), the parallel execution ph.x fails and stops (q-points in ph.in: 4 4 3). but lowering the kp (15 15 15) and cut-off (22 Ry) solves the problem and the parallel ph.x goes on without any problem. Does this mean that I can not calculate phonon spectra with this accuracy? Also, the calculations are for metals.
> Dear PWscf users, > > I have encountered a problem during parallel execution of ph,x > > Actually the parallel pw,x performs good and without any error, but ph.x does not work, > I lowered the kpoints and kinetic-energy cut-off and the problem solved and ph.x works properly. > I need high accuracy in my calculation, so I cannot lower the kpoints and cut-off. > How can I perform parallel ph.x without lowering the computational parameters? > > Any help would be appreciated. > Thanks. > > ------------------------------ ------------------------------------- > Mohammad Saghayezhian > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110630/23db6c38/attachment.html -- ------------------------------------------------------------------- Mohammad Saghayezhian -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110630/86b6a20a/attachment.htm
