[CP2K-user] [CP2K:22117] Re: Question on Slater TP (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)

[Harry Lim]

For reference, the Supporting Information of *Small* 2024 (DOI: 
10.1002/smll.202408432) states:

“The calculation of the C and O K-edge, used to reproduce the binding 
energies of 1s electrons, was achieved by applying the Gaussian augmented 
plane wave method (GAPW). For the C and O elements, all electrons were 
explicitly considered (no pseudopotentials) and 6-311G** all-electron basis 
sets were employed to expand the molecular orbitals. The calculations of 
the energies of the core states were based on the Slater transition 
potential method with half-core hole approximation, where initial and final 
state effects were accounted for by electronic energy eigenvalue 
calculations after removing half an electron from the core state.”

In my case, I am using CP2K version 2025.1, and I am planning to calculate 
the C 1s and O 1s binding energies for adsorbates on a metallic surface 
slab model.

Conventionally, core-level binding energies are often computed using a 
pseudopotential containing an explicit core hole (for example, ΔSCF with a 
core-hole pseudopotential). However, in this work the authors instead 
employ an all-electron GAPW treatment with a half-core-hole Slater 
transition potential and extract the binding energy from the core 
eigenvalue.

I would greatly appreciate any guidance on the recommended way to implement 
this approach correctly in CP2K.

Thank you very much in advance..

On Friday, February 20, 2026 at 6:08:56 PM UTC+9 Harry Lim wrote:

> Dear Professor Iannuzzi, 
>
> I attach the following outputs from my calculations.
> Is there a special keyword that I can search?
> Currently I just grep "Total energy" from the main output file.
>
> I'm sorry that I'm a new user of CP2K.
> Please let me know if you need more information .
>
> On Friday, February 20, 2026 at 5:58:41 PM UTC+9 Marcella Iannuzzi wrote:
>
>> 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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