[Wien] Absolute excitation energy in the x-ray absorption spectra calculation

[Lily Anh]

Dear all,

I am wondering about how to get the absolute excitation energy in the x-ray absorption calculation with Wien2K.

Take the oxygen K edge XAS for example. 
1) I get the 1s electron orbital energy from case.outputst, say 515 eV
2)add the energy value above Fermi level, say 5 eV
3) add they two together, then get 520 eV

However, the experimental excitation energy is 535 eV. Is my calculation wrong?

Any reply will be greatly appreciated!

Best regards & Thanks

Lily

Ph D candidate

Division of Physics and Applied Physics
Nanyang Technological University
Singapore





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