Re: RA hole counts (Nesvizhiskii)

[Alex Ankudinov <alex@leonardo.phys.washington.edu>]

Dear  Kevin,

This option is really not documented, since it is still experimental.
You will get renormalized atom counts if you use the following card
PRINT 0  3  0  0  0  0
It will report on the screen the warning that central atom contribution
ONLY is calculated, but you can ignore it. The scattering contribution
is added for the RA electron counts below (N_l). Also reported the counts
for j=l+- 1/2 electrons scaled by 2(2l+1)/(2j+1) for easy estimate of the
importance of spin-orbit interaction. (It is essential for heavy elements
like Pt).

To check the counts you can shift fermi level up and down using EXCHANGE
card. If you want to get count with Fermi level shifted up by 'x' eV, use
EXCHANGE  2  -x  0   2
Notice the opposite sign.

Let me know if you need more information or help.
Best wishes
Alexei Ankudinov

On Wed, 3 Sep 2003, Jorissen Kevin wrote:

> Dear FEFF users,
> 
> I am very interested in the renormalized atom hole counts and the
> separation of spectra in localized and continuum contributions, as
> described in the Ph.D. dissertation of A.I. Nesvizhskii.
> In his work, it is mentioned that these features were implemented in the
> feff8-code, but I do not see them straight away.
> Since I am just getting started with FEFF, it's quite possible that I
> have just missed them.
> 
> Could anyone give me advice on where to look for those features, or how
> to use them?
> 
> Thank you very much,
> 
> Kevin Jorissen
> kevin.jorissen@ua.ac.be
> EMAT
> University of Antwerp
> Belgium
> 
>