[Wien] Electron density plots

[Vladimir Timochevski]

Hello, Georg!

I think everything is OK with the RHO plot in the UG.
If you have (valence) S-electrons, you will always have a certain
electronic density on the nucleus. For example, for carbon atom you have
2S-electrons in the valence band. Their wavefunction has one node. If
you square it, you will obtain exactly what you see in the UG: the
electron density has two maxima with the first one on the nucleus. This
gives a "shell structure" that you observe. 

As for the discontinuities at the sphere boundary, I also had this
"feature". But usually it was negligible and hardly seen, if I used
sufficient Fourier reexpansion. So, check if your Gmax is large enough
(12-14).

Good luck,
Vladimir.


Georg Eickerling wrote:
> 
> 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
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> 
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-- 

---------------------------------------------
Vladimir Timoshevskii
Departement de Physique, Universite de Montreal
C.P.6128, succ. Centre-Ville, 
Montréal (Québec) Canada, H3C 3J7 
Tel.: +1 (514) 343 611 - 4226
email: Vladimir.Timochevski at umontreal.ca
---------------------------------------------