[Wien] Electron density plots

Georg Eickerling 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 !

Georg Eickerling

Dipl.-Chem. Georg Eickerling
Universität Augsburg
Institut für Physik
Lehrstuhl für Chemische Physik und Materialwissenschaften
Universitätsstr. 1
86159 Augsburg

E-Mail:	georg.eickerling at physik.uni-augsburg.de
Phone:	+49-821-598-3358
FAX:		+49-821-598-3227
WWW:	http://www.physik.uni-augsburg.de/cpm/

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