[Wien] Improving vacuum basis set

[Laurence Marks]

Not in fact an atom, rather the electron density. I'm getting some
relatively flat, small density (~1e-4 via lapw5/rhoplot) far from the
surface, which appears to be stabilized by it's exchange-correllation
energy (vxc potential around -0.1 at z=0.5). I'm not sure if it's
real, or whether the basis-set for this type of density might not be
poor.

On 10/23/06, georg at chem.au.dk <georg at chem.au.dk> wrote:
> 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
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-- 
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