[Pw_forum] constraint variable cell relaxation

[cesards at msi.umn.edu]

Dear Jess,

To the extent of my knowledge, constrained cell dynamics was never developed,
for either PR or Wentzcovitch lagrangians. Even if somebody did so,
Pwscf does not implement it.

With some programming you can do that in a non-formal way. At the end you
will
have to find a way to check for the validity of your results. Depending
on the constraint you will have also to allow symmetries to break.

Your,

Cesar R.S. da Silva.


> --__--__--
>
> Message: 6
> Date: Thu, 19 Oct 2006 16:39:24 -0500
> From: "Jess Kondor" <jess.kondor at gmail.com>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] constraint variable cell relaxation
> Reply-To: pw_forum at pwscf.org
>
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> Dear All,
>
>  Sorry, if this question was asked, but I did not find in the 'archive'
> the
> similar one.
>
>  Is it possible to perform constraint variable cell relaxation? For
> example,
> to fix "a" and "b" parameters and relax ''c''?
>
>  Thanks,
>     JK
>