[CP2K-user] [CP2K:22264] Re: Axial ligand-related issues in XAFS calculations

[Marcella Iannuzzi]

Hi Eason

What is exactly the problem. 
The output seems OK
Regards
Marcella

On Thursday, June 4, 2026 at 10:34:02 AM UTC+2 easo... at gmail.com wrote:

> 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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