If you interpret +U as a Slater-Janek method (see DOI:
10.1103/PhysRevMaterials.2.025001 and references therein), you can use it
to estimate the effect fairly well.
On Sun, Jun 30, 2019 at 2:05 PM Lyudmila Dobysheva wrote:
> Dear WIEN-users,
>
> How to calculate the high-lying energy level in XPS (close to valence
> band, less than the standard 6 Ry)?
> To put the core hole, the only way that I know is to change the 6 Ry to
> a less value and move the level from the semi-core (valence) to the core.
> Is it correct?
>
> Best regards
> Lyudmila Dobysheva
> --
> Physics-Techn.Institute,
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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