[Pw_forum] fixing cell symmetry

[Sencer Selcuk]

Hi Federico,

Wouldn't using ibrav = 1 do that?

Best,

Sencer


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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