[CP2K-user] [CP2K:22110] 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 
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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