[CP2K-user] [CP2K:22110] Slater transition potential (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:

*“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* (e.g., page numbers), DOI: *10.1002/smll.202408432*.

“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,

Harry

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