[Wien] Electron density plots

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Thu Jan 15 08:11:19 CET 2004

> Apart from that I often get discontinuities at the sphere-boundary which show
> up when making a countour plot in Xcrysden. The contourlines at the
> sphere-boundary don't match. Any hint how I could get rid of this ? Is this a
> problem with sphere-sizes ?

Small discontinuities may come from the limited LM expansion inside spheres
(and from core-leakage in the total density). Expand the LM list in case.in2
and rerun lapw2.

Large discontinuities probably come when you select   TOT   in case.in5, but
still use case.clmval (as is the default with   x lapw5).
In order to plot the total density you must put   TOT into case.in5, than:
x lapw5 -d; edit lapw5.def and change clmval to clmsum; then do
lapw5 lapw5.def

(I know that this is not elegant at all and plan to change this with some
modifications in x_lapw   (allowing something like   x lapw5 -tot )

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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