[QE-users] assignments of N-K edge XAS peaks in NH2CH3

[Lorenzo Paulatto]

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. 
-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://people.impmc.fr/lpaulatto/ - https://anharmonic.github.io/
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