The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

Since atoms (more precisely ions) are absolutely frozen within Abinit
they have no rotational or vibrational degrees of freedom. Then when
you give zero degrees of freedom to an ion it gets no translational,
vibrational or rotational degree of freedom. Yet, fortunately :-), the
valence electrons can still reach ground state.

regards

PMA

On Fri, Aug 15, 2008 at 11:52 AM, Hongsheng Zhao <zhaohscas@yahoo.com.cn> 
wrote:
> Hi all,
>
> We know that there're the following type of the Degrees of freedom: 
> translational, vibrational, and rotational.
>
> So, I want to know whether the abinit code can deal with all of these 
> Degrees of freedom or not?  In detail, if we say that a atom in a specific 
> crystal cell has Zero Degrees Freedom in the geometry optimization, we mean 
> that the translational, vibrational, and rotational of this atom are all be 
> frozen or only the translational mode of this atom is frozen?
>
> Sincerely yours,
> --
> Hongsheng Zhao <zhaohscas@yahoo.com.cn>
> Xinjiang Technical Institute of Physics and Chemistry
> Chinese Academy of Sciences
> GnuPG DSA: 0xD108493
> 2008-8-15
>
>



-- 
Pierre-Matthieu Anglade