[Pw_forum] fixing cell symmetry

Sencer Selcuk sselcuk at princeton.edu
Mon Jul 11 17:21:43 CEST 2016

Hi Federico,

Wouldn't using ibrav = 1 do that?



On Mon, Jul 11, 2016 at 11:19 AM, Federico Gallino 
<Federico_Gallino at saes-group.com> wrote:
> Dear All,
> a quick question about vc-relax.
> Is it possible to keep the symmetry of the cell during the 
> optimization?
> For example, if you consider a cubic cell and you introduce a defect, 
> loosing all the
> symmetry operations, is it possible to use vc-relax in order to see 
> how the cubic cell
> will expand or contract due to the defect but still keeping the cubic 
> shape?
> Thank you,
> Federico Gallino
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