[CP2K-user] [CP2K:22260] The calculated XAFS spectrum for the Fe-N4 structure with an added axial ligand shows an intense peak at ~6999 eV

[Eason Jane]

Dear Community，
  I would like to ask a question regarding a recent calculation. After 
adding an O2 molecule as an axial ligand to an Fe-N4 structure, the 
calculated XAFS spectrum using CP2K shows an intense peak at ~6999 eV. 
Could anyone kindly provide some insights into why this happens? I have 
found that this specific feature appears whenever the Fe center is bonded 
to O or S atoms. 
  Thank you in advance for your time and help.
Eason

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