[Pw_forum] constrained cell optimization
germaneau at gucas.ac.cn
Tue May 24 19:52:29 CEST 2011
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.
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.
> 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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> Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>
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