Il giorno 24/nov/2010, alle ore 12.18, Mahmoud Payami ha scritto: > Dear Gabriele, > > I found the origin of the stop: > I must NOT force any coordinates of any atom to remain fix. I just removed " > 0 0 0" after the coordinates of the first atom and now it works at the > expense that there is a whole translation of the system along the z-direction.
By inspecting your forces I guess that this should not happen, because the slab is mirror symmetric wrt xy plane and so the forces are. Even if this is not the case, the translation of the whole slab should be small and should cause no problem (unless you have a sawtooth potential, maybe). Regards, GS > Thank you again for your kind help. > > Bests, > mahmoud > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101124/c1062120/attachment.htm
