[CP2K-user] [CP2K:22113] Re: Question on Slater TP (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)

[Marcella Iannuzzi]

Hello,

Activating the XAS section you should get a first GS SCF and one additional 
SCF for each excited atom from ATOMS_LIST . 
Is this the case?
Sharing the output would help to understand what the problem is.
Regards
Marcella

On Friday, February 20, 2026 at 9:53:11 AM UTC+1 Harry Lim wrote:

> Dear CP2K developers and users,
>
> I am trying to reproduce C 1s and O 1s binding energies (from XPS 
> simulation) using CP2K, following the methodology described in the 
> Supporting Information of the following paper:
>
> “Reaction Intermediates Involved in the Epoxidation of Ethylene Over 
> Silver Revealed by In Situ Photoelectron Spectroscopy”
> Man Guo, Nanchen Dongfang, Qiang Liu, Marcella Iannuzzi, Jeroen Anton van 
> Bokhoven, Luca Artiglia,
> *Small* 2024, DOI: 10.1002/smll.202408432. 
> https://onlinelibrary.wiley.com/doi/10.1002/smll.202408432?af=R
>
> “Slater transition potential method with half-core hole approximation 
> using GAPW and all-electron basis sets.”
>
> According to the SI, they:
>
> Performed geometry optimization with GPW + GTH pseudopotentials
> Switched to GAPW
> Treated C and O as all-electron (no pseudopotentials)
> Used 6-311G all-electron basis sets
> Applied the Slater transition potential method (half-core-hole)
> Extracted binding energies from core-level eigenvalues after removing half 
> an electron
>
> I have added the following in the input file of my final states (with 
> core-hole).
> &XAS 
>   RESTART .FALSE.
>   METHOD TP_HH        
>   STATE_TYPE 1S    
>   ATOMS_LIST 37       ! target atom index
>   ADDED_MOS 200
>
>   &SCF
>     MAX_SCF 300
>     EPS_SCF 1.0E-6
>
>     &MIXING
>       METHOD BROYDEN_MIXING
>       ALPHA 0.2
>       NBROYDEN 10
>     &END MIXING
>
>     &SMEAR
>       METHOD FERMI_DIRAC
>       ELECTRONIC_TEMPERATURE 500
>     &END SMEAR
>   &END SCF
>
>   &LOCALIZE
>   &END LOCALIZE
> &END XAS
>
> But the calculation keeps give me the same total energy as the initial 
> state (without core-hole). I'd appreciate if someone can point out the 
> mistake? 
>
> Thank you in advance for any advice or examples you can share.
>
> With best regards,
>

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