[Pw_forum] constrained cell optimization

[Eric Germaneau]

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 <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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