[WIEN] WDA and GW Approximation method

[Peter Blaha]

> I would like to try calculating band gap of semiconductors.
> How do you think about capability of Weighted Density Approximation (WDA)
>  or GW approximation method?

Yes, at least GW should give reasonable gaps. But his is not available in
WIEN2k (I guess some groups are working on that ?) and it will be a very
timeconsuming calculation.

Try the Engel-Vosko GGA, by using potential #25 in case.in0.
But not: This GGA is good only for gaps. E-tot is completely wrong!!!


                                      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/
--------------------------------------------------------------------------