I have another technical question on the EELS calculation, especially on correction of peak positions (other word is correction of loss energy)
As pointed out in the XAS tutorial, “Note that the absolute values of the experimental peak positions is not captured due to fundamental limitations…”, we have to correct the loss energy when comparing it with experimental spectrum.
In the case of CASTEP, for instance, the beginning of a spectrum start from 0, where LUMO maybe baseline, and the overall spectrum is given as relative. Its correction is done based on the delta-SCF method, which is described in "https://www.edge.iis.u-tokyo.ac.jp/CAST ... nglish.htm, 5. Calculate Theoretical transition energy".
However, in the case of the VASP-EELS calculation, the beginning of the spectrum has already certain value (certain energy eigenvalue?), it’s not 0, certian correction seems to be applied. What correction methods are applied for the VASP-EELS spectrum? I couldn't find mention of the correction in the XAS tutorial.
I may have missed some descriptions, but I would appreciate your comments on this topic as well.
Best regards,
Tomohisa Ogawa