The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <Xavier.Gonze@uclouvain.be>]

On 02 Feb 2010, at 16:43, Martin Haeufel wrote:
> @Xavier, all ABINIT users: Question
>
> There's another thing I would like to point out:
>
> If you start with optcell 0 and then continue with optcell 2, you  
> might
> end up with a different crystal symmetry.

In principle, no ...

> Why is that? Well, in step 1 the structure symmetry might change,
> because it corresponds to energetically more favourable ionic  
> positions.

In principle no : the symmetries are used to symmetrize the atomic  
positions.

> But in step 2 the symmetry is fixed to the input symmetry, which is  
> now
> the output of step 1!
>
> Is that correct?

If you have observed such a behavior, please could you post your input  
files,
so that they can be examined ?

Best regards,
X.