[Wien] Calculate energy densities

Georg Eickerling georg.eickerling at physik.uni-augsburg.de
Thu May 11 17:19:47 CEST 2006


Dear WIEN users,

I have a question concerning energy densities:
When I run the AIM-package, I can locate the bond critical points, I can 
follow the bondpathes and bader charges. 
What I would be interested in is the kinetic and potential energy density for 
instance at the BCPs. Is there any way to calculate the values for G(r) 
and/or V(r) using WIEN2K ?

Thanks in advance for any answer

Georg



More information about the Wien mailing list