surface core level shifts

[fatihgsen]

Dear VASP users,

I am trying to calculate surface core level shifts. For that purpose, as I learned from the forum, I first did a calculation with ICORELEVEL =1 and then in order to excite one electron from the 27th ion (atom at surface) I did a second run with setting

ICORELEVEL = 2
CLNT = 27
CLN = 2
CLL = 1
CLZ = 1

for ICORELEVEL = 2 calculation in the outcar all of the ions' core state eigenenergies were changed by the same amount. Is there something wrong? Because I wanted to see the core level shift only on the surface atom.

I checked the OUTCAR file's first lines where VASP reads and sets input data, it was written that

CLNT=1.

In INCAR file I used different CLNT values but VASP always reads 1. Is there anything I am doing wrong?

Could you please help me how can I set CLNT value in order to excite 1 electron from only 1 specific atom. Could you please inform me if there is another parameter that I need to set in order to get surface core level shifts?

Thanks in advance.

[support_vasp]

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