[CP2K-user] [CP2K:22262] Axial ligand-related issues in XAFS calculations

[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. 
  （ GLOBAL ： RUN_TYPE ENERGY    theoretical method：PBEh_ADMM with HFX of 
45.000 % without RI-HFX    basis set and 
pseudopotential：DZVP-MOLOPT-SR-GTH     OT   GAPW     TD-DFT 
   Fex ： POTENTIAL ALL  BASIS_SET：def2-TZVP）
  Thank you in advance for your time and help.
Eason

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