[CP2K-user] [CP2K:22116] Re: Question on Slater TP (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)

[Harry Lim]

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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