I do not understand your statement:
> As it is supercell, I calculated every peak of unequivalent O K edge and
> summed them. I'm not sure all the steps I have done are right. The
Of course, only atom 7 has the core hole, the other atoms of the
supercell can contribute to screening. But only
There are two fundamental issues:
a) How to handle the dynamical diffraction of the swift electrons.
b) How to handle the core hole.
To my knowledge no DFT code handles a) correctly. (Some details are in Chpt
5 of "High-Resolution Transmission Electron Microscopy: and Associated
Techniques" Eds
This problem haunts me for nearly a year, and my questions are still unsolved
after consulting a lot of literature and mailing list.
I tried to get Oxygen K edge of the 3*3*3 SrCrO3 supercell.
In my calculations, I first converted the SrCrO3 (space group P4/mmm) into a
SrCrO3 3*3*3
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