[Pw_forum] relaxation and symmetry

[Paolo Giannozzi]

On Feb 26, 2007, at 11:23 , Javad hashemifar wrote:

> Does the relaxation procedure obeys the symmetry of the initial atomic
> configuration?

in principle, the relaxation should not break the initial symmetry

> I mean during the relaxation process, forces acting on atoms could
> move them in such a way that change the symmetry of the system.

in practise, this may occasionally happen due to numerical noise

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy