Re: [Wien] core hole in high energy level
What one can do is a "2-window" calculation with "semicore states. You divide your electronic states into semicore and valence, such that the state you want to calculate is the highest semicore state. Then you create case.in1sc and case.in2sc with NE(sc)=NE(sc)-1/2. In case.in2 you would change Emin such that you cut away these semicore states and add 1/2 electron to NE to compensate for the hole. Be careful with this and watch the scf carefully if the cutoff energies are working and :NEC01 is ok. Special tricks have to be made when MULT > 1 to make them inequivalent, but in addition the state with the hole will go down in energy and no longer at the "top" of the semicore bands, so one needs tricks (either with case.inst or using LDA+U) to seperate this state such that it is "top of semicore", while the full semicore states should go into the valence window. Eventually, it would also help to first create a real core-hole (setting E-cut higher than the 6 eV and neglecting the core leakage). Once you have a decent scf-potential with the core hole, you can do the "semicore" 2-window calculation as indicated above. Regards Am 30.06.2019 um 15:02 schrieb Lyudmila Dobysheva: 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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] core hole in high energy level
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, > 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=chLasXOzKupXvZ_pqjhmpub252M-ddPXBDnKBfJtz90=FPKO5X9Pfujxmalscx06wovFjVmi5AxgkjA2xzqWcrA= > 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=chLasXOzKupXvZ_pqjhmpub252M-ddPXBDnKBfJtz90=G5WLven5-LhNcgUH3dMOc7_gFy-tcLaio7q5ft_XLHA= > -- 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] core hole in high energy level
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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
