[Wien] Bandgap calculations

[Peter Blaha]

Maybe my statement was too strong?
I just wanted to emphasize that for metals (and with "metal" I mean "real"
metals, not just some doped semiconductors,...) regular GGA produces usually
quite reasonable fermi-surfaces/bandstructure. In these cases I would not
expect that EV gives much better bands. 

> >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
> 
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> 


                                      P.Blaha
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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/
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