[CP2K-user] [CP2K:22119] Re: Question on Slater TP (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)

[Harry Lim]

Thank you for kind reply.

I have removed the PRINT_LEVEL HIGH and indeed the XAS calculation can 
start.
However, the job soon stops with the following error.
Is it due to the memory problem?
I will try to change the number of processor/increase the number of node..
Thank you again for your kind attention..

With best regards, 

Harry

Sat Feb 21 00:07:31 JST 2026
[c15u07n4:652783:0:652783] Caught signal 11 (Segmentation fault: address 
not mapped to object at address (nil))
[c15u07n4:652786:0:652786] Caught signal 11 (Segmentation fault: Sent by 
the kernel at address (nil))
[c15u07n4:652790:0:652790] Caught signal 11 (Segmentation fault: address 
not mapped to object at address 0x31)
==== backtrace (tid: 652783) ====
 0 0x0000000000012ce0 __funlockfile()  :0
 1 0x0000000001e5a7ab __xas_methods_MOD_cls_assign_core_states() 
 /home/k0739/k073900/program/cp2k-2025.1/build/src/xas_methods.F:1595
 2 0x0000000001e62e94 __xas_methods_MOD_xas() 
 /home/k0739/k073900/program/cp2k-2025.1/build/src/xas_methods.F:397
 3 0x0000000001510d3b __qs_energy_utils_MOD_qs_energies_properties() 
 /home/k0739/k073900/program/cp2k-2025.1/build/src/qs_energy_utils.F:184
 4 0x0000000001509f0b __qs_energy_MOD_qs_energies() 
 /home/k0739/k073900/program/cp2k-2025.1/build/src/qs_energy.F:162
 5 0x00000000009c0591 __force_env_methods_MOD_force_env_calc_energy_force() 
 /home/k0739/k073900/program/cp2k-2025.1/build/src/force_env_methods.F:260
 6 0x0000000002916b8d __cp2k_runs_MOD_cp2k_run.constprop.0() 
 /home/k0739/k073900/program/cp2k-2025.1/build/src/start/cp2k_runs.F:327
 7 0x00000000029196eb __cp2k_runs_MOD_run_input() 
 /home/k0739/k073900/program/cp2k-2025.1/build/src/start/cp2k_runs.F:935
 8 0x0000000000403bf7 MAIN__() 
 /home/k0739/k073900/program/cp2k-2025.1/src/start/cp2k.F:379
 9 0x000000000040159f main() 
 /home/k0739/k073900/program/cp2k-2025.1/src/start/cp2k.F:44
10 0x000000000003acf3 __libc_start_main()  ???:0
11 0x00000000004015de _start()  ???:0
=================================

Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.


On Saturday, February 21, 2026 at 12:04:06 AM UTC+9 Marcella Iannuzzi wrote:

> 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,
>>>>>
>>>>

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