The ABINIT Users Mailing List ( CLOSED )

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

Looks like the line

symmorphi 0

is the cause of your problem ...

X

On 02 Feb 2010, at 23:18, Martin Häufel wrote:

> Dear Xavier, dear ABINIT users,
>
> please see attached file (input file). The symmetry group of the  
> output crystal structure is:
>  space group P-4 m 2 (#115); Bravais tP (primitive tetrag.)
>
> While tetragonal zirconia has space group P4_2/n m c (#137), which  
> was used as starting point for the whole optimization.
>
> Best regards,
>
> Martin Haeufel
> TU Munich, WSI (T33)
> www.wsi.tum.de
>
>
> On 02.02.2010 17:46, Xavier Gonze wrote:
> > 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.
>
> <ZrO2_gw.in>