On Fri, 06 Feb 2009 01:14:39 +0100, Timothy Mason <thmason24 at yahoo.com> wrote: > does this imply that a good fix to the checkallsym error in vc-relax is > to increase ecut to avoid numerical errors that would break the symmetry > during vc-relax?
It can help, but a better solution would be to upgrade quantum espresso to more recent version, where that problem has been fixed (adding an additional active enforcement of the symmetry). cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
