[Pw_forum] fixing cell symmetry

[Максим Арсентьев]

maybe you can do internal optimization with fixed cell. Do it with a set of
parameters "a". Approximate curve to get your equilibrium parameter "a".

2016-07-11 19:28 GMT+04:00 Federico Gallino <Federico_Gallino at saes-group.com
>:

>
> 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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-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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