[Pw_forum] fixing cell symmetry

[Federico Gallino]

Unfortunately not.

If you introduce a defect, it loses all symmetry operators and performing vc-relax you
loose the cubic cell too.

Federico




From:	Sencer Selcuk <sselcuk at princeton.edu>
To:	PWSCF Forum <pw_forum at pwscf.org>,
Date:	11/07/2016 17:21
Subject:	Re: [Pw_forum] fixing cell symmetry
Sent by:	pw_forum-bounces at pwscf.org



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 This message
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