[CP2K-user] [CP2K:22111] Question on Slater TP (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)

[Harry Lim]

Dear CP2K developers and users,

I am trying to reproduce C 1s and O 1s binding energies (from XPS 
simulations) using CP2K, following the methodology described in the 
Supporting Information of the following paper:

“Selective Capture and Activation of CO₂ over Ag(111) via Metal–Support 
Interactions on a Designed Cu–Ag Alloy Surface”
Q. Guo, J. Zhang, Y. Xie, J. Zhao, X. Li, Y. Zhang, W. Qiao, Z. Wu,
*Small* 2024, 20, DOI: 10.1002/smll.202408432.

In the SI, the authors mention using the Slater transition potential method 
with a half-core-hole approximation within GAPW and all-electron basis sets.

According to the Supporting Information, they:

   - 
   
   Performed geometry optimization with GPW + GTH pseudopotentials
   - 
   
   Switched to GAPW for core-level calculations
   - 
   
   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 from the core state
   
To reproduce this approach, I added the following block to the input file 
for my final-state (core-hole) calculation:
&XAS
  RESTART .FALSE.
  METHOD TP_HH
  STATE_TYPE 1S
  ATOMS_LIST 37
  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

However, the calculation gives exactly the same total energy as the initial 
(ground-state) calculation without the core hole.

I would appreciate it if someone could point out what I might be doing 
incorrectly. Thank you very much in advance for any advice or examples you 
can share.

With best regards,
Harry

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