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 < [email protected]> 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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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