[CP2K-user] [CP2K:22275] Re: Axial ligand-related issues in XAFS calculations

[Nan Dong]

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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