[Wien] discontinuity of the valence charge density from a certain energy window

[Laurence Marks]

You need many LM's (beyond 6), large RKMAX; there is a discontinuity
in the gradient at the muffin tin (APW+lo feature) and there can be a
charge discontinuity if the calculation is not "good".

On Fri, Jan 23, 2009 at 3:18 PM, Martin Gmitra <martin.gmitra at gmail.com> wrote:
> Dear Wien2k users,
>
> My valence charge density plots are continuos when considering valence
> charge from -9.0Ry up to the Fermi level. But if I am choosing a window
> of few meVs' below the Fermi level, the density is no more continuos across
> the spheres (x lapw2 -all X Y). Should not be the density continuous anyway?
> What is the reason for this?
>
> Is it possible to plot an orbital like charge densities from a given energy
> window according to, let say, a chosen QTL specified by the ISPLIT?
>
> With many thanks in advance,
> Martin Gmitra
>
>
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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
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.