[Wien] (no subject)

[Jorissen Kevin]

Hello Wien users,
 
does anyone know a way to :
 
* restrict the Bader charge integration to a particular l-value?  (the difficulty here is that the Bader volume of an atom often extends into the interstitial region)
* plot the charge density as a function of r (distance to the nucleus, i.e., radial coordinate in spherical coordinate system) for a particular l-value?  For the total charge inside the MT this is easy, but is there a good way for, eg., s-charge or d-charge ...
 
Thank you very much,
 
Kevin Jorissen
EMAT
University of Antwerp
Groenenborgerlaan 171
2060 Antwerpen
Belgium
kevin.jorissen at ua.ac.be