[Pw_forum] Imposed symmetry

[Lorenzo Paulatto]

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


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Lorenzo Paulatto
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