[CP2K-user] [CP2K:22118] Re: Question on Slater TP (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)

[Marcella Iannuzzi]

Hello

The output that you posted shows that the calculation stops soon after the 
GS optimisation. 
No XAS calculation has been performed. 
Try to remove the PRINT_LEVEL HIGH. It is possible that this automatically 
triggers the calculation of other properties that are not compatible with 
the computational settings in use.

Regards
Marcella


On Friday, February 20, 2026 at 1:02:35 PM UTC+1 Harry Lim wrote:

> 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,
>>>>
>>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/71c2f46a-b65a-4198-ad86-9a8a183bdf2bn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260220/0c1023f6/attachment-0001.htm>