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Core-level calculation in charged supercell

Posted: Tue May 26, 2026 2:06 pm
by ashwin_r

I have a supercell (metal oxide; 3D bulk) that has been fully optimized with an oxygen vacancy in a 2+ charge state. More precisely, I created an O vacancy, removed 2 electrons from the supercell and relaxed the entire structure. I now want to see how this vacancy modifies the core-level spectra of the neighboring metal atoms.

My question is whether running a core-level calculation in the final-state approximation (ICORELEVEL = 2) is compatible with charged supercells. The VASP documentation mentions that the core electron is moved to the valence, effectively increasing NELECT by 1 (or CLZ), which would require a neutralizing background. Given that the supercell already requires a neutralizing background from the outset, does the core-level calculation take this into account properly, i.e., use a net neutralizing background that effectively compensates 1 missing electron (2 electrons originally removed plus the 1 electron added from core level)?

I don't expect that the initial-state approximation should pose any such issues but please let me know if that is also potentially problematic for charged supercells.


Re: Core-level calculation in charged supercell

Posted: Mon Jun 01, 2026 6:44 am
by marie-therese.huebsch

Hi, thank you for your question. This is certainly good to clarify. I will investigate the issue and ask a team member that knows the method better than me. Once I have some insight, I will let you know.

Best regards,
Marie-Therese