[Wien] Geometry Optimization with EECE/HYBRD

[Laurence Marks]

On the same thread, while I realise that it is not a trivial task, in
my opinion the fact that one (currently) cannot optimize positions
with LDA+U, meta-GGA or the hybrids is a severe limitation on their
use. The issue is how much will the effects change if atoms are
allowed to move to minimum positions -- unknown!

While it is not hard to minimize with just energy (I can think of
several routines) this is going to be very expensive in CPU time. Even
having the leading force terms correctly in (say 90%) could be enough
-- and this could then be tested. Any hope of this?

On 7/24/07, Shin-ichi NISHIMURA <nishimura at echem.titech.ac.jp> wrote:
> 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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> >
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
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Northwestern University
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Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
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