Hello,If I remember correctly, the XANES does not care if the final state is virtual of valence, so if your smearing is too large, valence states may appear in the final spectrum. As the XANES spectra is closely related to the DOS, I would align and compare spectra and DOS side by side to try to understand from where it comes.
hth On 07/03/2025 05:46, Ishiyama,Takahisa_石山 貴久 wrote:
J. Phys.: Cond. Matter.,21 (2009) 104204-1-6.
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