[CP2K-user] [CP2K:22280] Re: Axial ligand-related issues in XAFS calculations

[Eason Jane]

Dear  Nanchen
   After reading this  literature, I have conducted the following tests: 
(1) increasing the GRID Fex to 500 and 1000; (2) modifying the RI_REGION to 
6.0; and (3) performing both modifications simultaneously. However, the 
resulting spectra do not show significant differences from previous ones. 
Subsequently, I attempted to change the functional (as shown in the 
figure), but the issue of a significant peak appearing before the main peak 
remains unresolved. Could you please advise on what steps I should take 
next?
  Thank you in advance for your time and help.
Eason

在2026年6月9日星期二 UTC+8 14:48:41<Nan Dong> 写道：

>
> Hi Eason,
>
> the GRID of Fe seems still small, you could check this 
> https://doi.org/10.1021/acs.jpclett.5c02836 
> It simulated Fe L-edge, and tested functionals (HF portions), basis-sets, 
> RI REGION, and also GRID (LEBEDEV, RADICAL) in SI. 
> Some factors influenced the shape of spectrum a lot. 
>
> Best,
> Nanchen 
>
>
> 在2026年6月9日星期二 UTC+2 08:28:37<Eason Jane> 写道：
>
> Dear Marcella
>   I have already tried (1) changing the GRID to CUTOFF 500 and REL_CUTOFF 
> 60; (2) changing the GRID Fex parameters to 200, 300; (3) increasing the 
> RI_REGION to 5.0. However, none of these adjustments resulted in any 
> significant changes in the values.  
>   Thank you in advance for your time and help.
> Eason
>
> 在2026年6月8日星期一 UTC+8 15:05:12<Marcella Iannuzzi> 写道：
>
>
> Hi
>
> Have you tried to modify some settings in XAS_TDP like the GRID, the 
> RI_REGION, the RI basis set?
>
> Regards
> Marcella
>
> On Monday, June 8, 2026 at 7:51:44 AM UTC+2 easo... at gmail.com wrote:
>
> Dear  Marcella
>
>   After performing the calculation using FDMNES, I observed a small peak 
> before the main peak (the black line). However, the spectrum obtained from 
> the CP2K calculation (the blue line) shows a huge peak in the same region. 
> This makes me suspect that the data for this peak might be incorrect, and I 
> am also concerned that my parameter settings may be improperly configured. 
> Therefore, I am seeking some assistance.  
>   Thank you in advance for your time and help.
> Eason
> 在2026年6月6日星期六 UTC+8 22:29:13<Marcella Iannuzzi> 写道：
>
> 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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