[Wien] retrieving electrostatic crystal field from case.vns?

Alessandro Mirone mirone at esrf.fr
Tue May 9 16:42:02 CEST 2006


Hello All,

 I am trying to  get the electrostatic contribution to  crystal field 
splitting
( discarding the hybridization )
As freezing the shell could not give the answer ( lcore is spherical)
I was thinking to inspect case.vnsup/dn.

That gives spherical harmonics contributions, so I can have already an idea
going at the radial point that correspond to the 3d average radius, read
the spherical harmonics coefficients, and then multiplying that by
the factor ( containing two 3J symbols and a square root)
that comes  from the angular integration.
Is it right to do that?

Then comes the most difficult part, because I would like to get a more 
precise
idea doing a radial integral, and I was looking for the wavefunctions
in case.corewfup/dn but the corresponding radius I dont know how to read
them. May be in outputcup/dn?
Can you help me?
Thank you
   Alessandro Mirone



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