[Wien] Electron density plots
georg.eickerling at physik.uni-augsburg.de
Wed Jan 14 18:29:35 CET 2004
Hi All !
I have a question concerning electron density plots in WIEN:
When I look at the example in the manual (Quickstart TiC) there is a plot of
the density - which looks more like a laplacian plot to me rather then a plot
of rho. There are minima and maxima and there even seems to be something like
a "shell structure" inside. I did several other calculations on
transitionmetall-oxides and I get the same features in rho as well.
Regardless if I plot the total density or just valence, there are always
features in the plots which look like "charge concentrations". Even if the
plot shown in the manual is a VAL-rho-plot, I would expect just a "hole"
around the core but no maxima and minima in this region. So how can these
features be explained in rho(r) ?
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 ?
Thank you very much in advance for your help !
Dipl.-Chem. Georg Eickerling
Institut für Physik
Lehrstuhl für Chemische Physik und Materialwissenschaften
E-Mail: georg.eickerling at physik.uni-augsburg.de
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