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 <lyuk...@mail.ru> 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, > Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. > 426000 Izhevsk Kirov str. 132 > Russia > --- > Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) > Skype: lyuka18 (office), lyuka17 (home) > E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=chLasXOzKupXvZ_pqjhmpub252M-ddPXBDnKBfJtz90&s=FPKO5X9Pfujxmalscx06wovFjVmi5AxgkjA2xzqWcrA&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=chLasXOzKupXvZ_pqjhmpub252M-ddPXBDnKBfJtz90&s=G5WLven5-LhNcgUH3dMOc7_gFy-tcLaio7q5ft_XLHA&e= > -- 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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