Please note that the maximum number of k points is still a parameter in QE (presently set to 40000), so to make phonon calculations with a very large mesh of k points you have to increase the value of npk in Modules/parameters.f90.
HTH, Andrea On Thu, 2011-06-30 at 11:58 +0330, Mohammad Saghayezhian wrote: > 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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum