The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Mustafa,

On 19 Apr 2006, at 07:52, Mustafa Uludogan wrote:

> Hi
> I am trying to plot phonon band structure of rhombohedral phase  
> with anaddb for BaTiO3. As far as I know , anaddb does not support   
> rhombohedral bravais lattice  .

It is supported, but there is no specific treatment for it in anaddb  
(unlike for the face centered, body centered and hexagonal lattices) .
Treat it as a simple lattice ... it should work. Actually, there has  
been phonon band structures of other rhombohedral perovskites computed
with anaddb, and published ...

> Is there any way around to play with this?  I  also suspect that  
> there is a discontiunity problem for the modes at gamma point while  
> reaching gamma from different directions.

Yes, as for most of the non-metallic compounds.

Best regards,
Xavier