[Wien] Bandgap calculations

[Martin Kroeker]

Peter Blaha wrote:
>I would NOT use the Engel-Vosko GGA (option 25) for metals !

Is this just for the obvious reason - that its advantage with respect
to band gaps is pointless for metals while the drawbacks regarding energy
remain - or would you expect inferior or outright wrong results
for the band structure and DOS in this case as well ?

(Not that i would consider it a particularly useful combination per se,
 but it seems to make sense to use the same GGA (as well as RKMAX, etc) 
 in a series of computations encompassing both semiconductors and metallic 
 compounds - unless similarity between EV-derived and PBE-derived "metallic"
 DOS were fortuitous )

Thanks,
Martin Kroeker
-- 
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg