[Wien] calculation of binding energy

[Lyudmila Dobysheva]

In a message of 15 Dec 2004 07:23 Vicki Keast wrote:
> I am trying to compare experimental (XPS) binding energies to 
> calculations for  S atoms in different Ni sulfides with different 
> structures and co-ordination.
In a message of 15 Dec 2004 11:15 Peter Blaha wrote:
> To overcome this, you have to do either "Slater's transition state" or
> "delta-SCF" calculations. 
...
> Relative shifts should be quite precise, absolute binding energies have 
> errors of 1% 

I have done such calculations (Slater's state) for the EELS spectra in Ni and 
Cu oxides - O K-edge and Cu and Ni L-edge. 
The result didn't satisfy me. The errors (relative 0.5eV for O K in the row of 
the CuO, Cu2O and NiO, absolute 20eV for 930eV of Cu L, 5eV for 530 of O K) 
are rather large, though some trends in changing are followed. 

Best regards
  Lyudmila Dobysheva 
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