It might be a problem of memory or access to disk I don't see anything of fundamentally different when you increase number of k points or cutoff. stefano
On 06/30/2011 10:28 AM, 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 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110630/833592d6/attachment.htm
