[Wien] Geometry Optimization with EECE/HYBRD

[Pavel Novak]

Dear Shin-ichi Nishimura,

at the moment EECE/HYBRID contribution to the forces is not included,
neither it is included with LDA+U. Nevertheless when calculating forces in
RE compounds I believe it is better to use EECE/HYBRID or LDA+U in order
to get rid of false RE contribution when 4f electrons are on the Fermi
energy.

Regards
Pavel Novak

_________________________________________________
Dr. Pavel Novak
Department of Magnetism and Superconductivity
Institute of Physics AS CR
Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
tel: +420 2 20 318 532
e-mail: novakp at fzu.cz

On Mon, 23 Jul 2007, Shin-ichi NISHIMURA wrote:

> Dear Wien2k developers and users.
>
> I have a question about geometry optimizations with EECE/HYBRD.
> Are forces calculated with runeece correct?
> I know force calculations with LDA+U are not correct.
> But, I want to do structure optimization for localized systems.
>
> with best regards.
> Shin-ichi NISHIMURA
>
> -------------------------
> Shin-ichi NISHIMURA
>
> Graduate Student
>
> Department of Electronic Chemistry
> Interdisciplinary Graduate School
> Tokyo Institute of Technology
>
>