[Wien] Geometry Optimization with EECE/HYBRD

[Shin-ichi NISHIMURA]

Hello Dr. Novak.

Thank you for you reply and information.
I should consider other way.

Thank you very much again.
Shin-ichi NISHIMURA


Pavel Novak wrote:
> 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
>>
>>
>>     
>
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