Core-Hole Pseudo Cu 2p |
- Date: 2025/03/25 01:59
- Name: Luca Sementa
<luca.sementa@pi.ipcf.cnr.it>
- Dear Prof. Ozaki
I am working on preparing both VPS and PAO files to calculate the Cu 2p(1/2, 3/2) binding energies for several systems. However, I have not been able to obtain a good pseudopotential, as ghost states consistently appear. I started by modifying the Cu_PBE19H.vps input file while also referring to your approach for the iron atom in the Fe_PBE19_2p file.
Could you kindly provide me with any advice or suitable input files to generate appropriate core-hole VPS and PAO files?
Best regards,
Luca
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