[Wien] LDA+U and forces

[Peter Blaha]

The rumor is correct, and you are able to read the UG.

The current release does not support forces, i.e. to be more specific:
the forces ONLY for atoms where U has been applied, are wrong; while
even now the forces on atoms without U are ok (eg. on oxygen sites in
your nickelates.

We already have a version with corrected forces also for "U-corrected" atoms
and this will be included in the next release (which I plan to release
in a few weeks, unless some issues appear in our developer version).

Cosima Schuster schrieb:
> Dear WIEN developers,
> 
> a colleague  told me that he heard about
> that a new wien version allows to calculate  forces
> using a LDA+U potential.
> 
> As I am interested in optimizing a layered nickelate structure,
> where the use of LDA+U is suggested, I am interested in optimizing the
> structure within LDA+U.
> 
> However, on the webpage "Known limitations and bugs" I find the  (old)
> statement: "In LDA-U calculations forces are not yet implemented" and  on
> the list of Update-infos I also  cannot find a hint regarding
> calculation of forces within LDA+U.
> 
>   So, is this an unfounded  rumour or am I not able to read the UG?
> 
> 
>   Best regards
> 
>   Cosima Schuster
> 
> 
> 
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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