[Pw_forum] constrained cell optimization

[Seyed Mojtaba Rezaei Sani]

Dear Eric

May be variable-cell optimization has broken the starting symmetry of the
cell. did you set cell dynamics='damp-w' ?

On Sat, Mar 19, 2011 at 6:15 AM, Eric Germaneau <germaneau at gucas.ac.cn>wrote:

>  I'm sorry I had to provide more details.
> I use the last version (4.2.1).
> I set ibrav=4, calculation='vc-relax' and cell_dofree = 'x' (I also tried
> xy).
> The program crash with the following message:
>
> * from checkallsym : error #         2
>  not orthogonal operation*
>
> What I'd like to do is to optimized the lattice parameter "a" and keep "c"
> constant.
> Thanks,
>
>                  Eric.
>
>
>
> On 03/18/2011 03:30 AM, Paolo Giannozzi wrote:
>
> On Mar 18, 2011, at 18:24 , Eric Germaneau wrote:
>
>
>  I tried to set "cell_dofree" but the program complains.
>
>    which version of which code complains how when you
> set cell_dofree to what?
>
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
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> --
>  * Be the change you wish to see in the world
> *  — Mahatma Gandhi —
>
> Dr. Éric Germaneau <germaneau at gucas.ac.cn>
>
> College of Physical Sciences
> Graduate University of Chinese Academy of Sciences
> Yuquan Road 19A
> Beijing 100049
> China
>
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-- 
==========================================
Seyed Mojtaba Rezaei Sani
Computational Condensed Matter Research Lab
Physics Department, Isfahan University of Technology
84156-83111 Isfahan, Iran
Tel Lab: +98 311 391 3731
s.rezaeisani at ph.iut.ac.ir
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