[Wien] "overmagnetisation" of GGA

[Peter Blaha]

>  I'm doing GGA and LDA computations on transition metal intermetallics,
> and I found (in fact, the computer) that the Fe spin moment is about
> 20-30% higher with GGA compare to LDA.
>  Such an effect has been previously reported in the litterature, but I
> don't have the relevant references.
>  Could someone provide me some of these references ? Comments of
> experienced users are also welcome.

D.Singh (+ Askenazi ? don't know the spelling) pointed that out quite some
time ago in a PRB. (Cr ? )

                                      P.Blaha
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------