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 <ssel...@princeton.edu>
To: PWSCF Forum <pw_forum@pwscf.org>,
Date: 11/07/2016 17:21
Subject: Re: [Pw_forum] fixing cell symmetry
Sent by: pw_forum-boun...@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_gall...@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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