[Pw_forum] Possible bug in TB09 MetaGGA

[Paolo Giannozzi]

Hard to say. Since you already had a look at the problem, you are in the
best position to find whether the code computes what it is expected to
compute or not. Try to set c to 1, then to a different parameter, see what
happens.

Paolo

On Wed, Feb 24, 2016 at 4:05 PM, Pedro Miguel Castro Borlido <
pedro.borlido at uni-jena.de> wrote:

>
> Greetings,
>
>     I understand that the implementation of the TB09 meta gga is done
> in Espresso
> though Libxc, as described in the article by Germaneau and colleagues.
>     However, while looking through the code it seems that at no point
> the c parameter
> (equation 3 of PRL 102, 226401 (2009)) is set with
> xc_f90_mgga_x_tb09_set_par thus
> leaving c equal to 1 by default (i.e. the original BJ is used).
>
>    Could someone please check if this is actually a bug of if c is
> actually set?
>
> Best regards,
> Pedro Borlido
>
> Friedrich-Schiller Universität Jena
> Institut für Festkörpertheorie und -optik
> Max-Wien-Platz 1
> 07743 Jena
>
>
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> Pw_forum at pwscf.org
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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