[Wien] More Bands

Peter Blaha pblaha at theochem.tuwien.ac.at
Tue Jun 19 07:42:29 CEST 2007


use siteconfig to redimension lapw1(c) and recompile. NUME is set as 
fixed parameter limit in param.inc_r/c. (Nume will be removed in next 
release)

Robertson Burgess schrieb:
> Dear Wien Users,
>      I'm trying to model the optical properties of nanostructures of
> metals, and as such I'm working with quite large supercells, often with
> around 50 non-equivelant atoms. Unfortunately this means that I have a
> very large number of bands, and the current restriction of 1000 bands
> for lapw2 -fermi means I can not get a good range of bands to model
> over, I often have to work with only around 1ev above and below the
> Fermi level.
> How do I allow WIEN to calculate for a larger number of energy bands?
> Any help would be muchly appreciated.
> 
> Bob Burgess,
> University of Newcastle
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