[Wien] Improving vacuum basis set

[georg@chem.au.dk]

Do you mean an atom some distance from (weakly bonded to) the surface?

One thing is that WIEN sets the linearization energy to 0.30 because the
fermienergy is "usually" around 0.5 Ry in densely packed solids, so 0.3Ry can
be expected to be somewhere in the valence bands.

If you have an atom the upper most state will have a negative energy so often
the lineraization energy needs to be changed. As the bands are flat sometimes
the energies have to be set very precisely. Maybe the -in1new option can help
you.

 Best wishes Georg
Quoting Laurence Marks <L-marks at northwestern.edu>:

> I am running in to some issues with electrons at some distance from a
> surface, and I suspect that I might not have the best basis set for
> these in a conventional calculation. I'm wondering if anyone has
> thought about this problem and come up with some ideas to try.
> 
> -- 
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> http://www.numis.northwestern.edu
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-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm