[Pw_forum] constrained cell optimization

[Eric Germaneau]

Dear Seyed Mojtaba Rezaei Sani,

Thank you for your reply.
No I did not set cell dynamics='damp-w'
But I figure that cell_dofree corresponds  to the Cartesian axis and not 
to the cell.
So it may not work.
Anyway, I solved this issue by calculating energy of structures with 
different lattice parameters.
Thanks again,
Best,

                  Éric.

On 05/24/2011 01:44 AM, Seyed Mojtaba Rezaei Sani wrote:
> 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 
> <mailto: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  <tel:%2B39-0432-558216>, fax+39-0432-558222  <tel:%2B39-0432-558222>
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>
>     -- 
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>     / — Mahatma Gandhi —
>
>     Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>
>
>     College of Physical Sciences
>     Graduate University of Chinese Academy of Sciences
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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 <mailto:s.rezaeisani at ph.iut.ac.ir>
> ===========================================
>
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-- 
/Be the change you wish to see in the world
/ — Mahatma Gandhi —

Dr. Éric Germaneau <mailto: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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