Yes. L23 for Cr/Ni. Some look "fine", some look like rubbish.
On Wed, Jul 31, 2019 at 6:45 AM Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > NI/Cr K-edges or more likely L2,3 edges ??? > > TM-K edges should be fully converged (but beware of neglected quadrupole > excitations due to the high energy) > TM-L edges are quite problematic anyway, at least in "correlated" oxides. > > Rerun with larger TM radii (and smaller O) and compare the spectrum. I > don't think you will see much difference. > > I've never used the extended potential option, but maybe it is ok. > > Am 31.07.2019 um 06:23 schrieb Laurence Marks: > > For a (strange) Ni/Cr/O with RMTs of 1.75, 1.75, 1.52 I am getting > > reasonable K-edge EELS for the O (with a Slater 1/2 hole), but some of > > the Ni/Cr look bad. With them I am getting a stack of warnings in > > case.outputelnes which look like the radial integral is not converging > > well. Is this where one would use the extend potential option (not yet > > sure how to use that)? > > > > Or something else... > > > > -- > > Professor Laurence Marks > > Department of Materials Science and Engineering > > Northwestern University > > http://www.numis.northwestern.edu <http://www.numis.northwestern.edu/> > > Corrosion in 4D: http://www.numis.northwestern.edu/MURI > > <http://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 > > > 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=F2JyXaoDgMb0Js2GokN-qw2_FDH7YyK550lwvJmb6eM&s=G974wWewKMiDxvrleBldHGNvilCcgNwahitdzroyyBs&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=F2JyXaoDgMb0Js2GokN-qw2_FDH7YyK550lwvJmb6eM&s=r3AUNcZATo9AdRo6iuulgQf8xpVBOt9ShqHo_oHkEWg&e= > > > > -- > -------------------------------------------------------------------------- > 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.at WIEN2k: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=F2JyXaoDgMb0Js2GokN-qw2_FDH7YyK550lwvJmb6eM&s=nk7f-JC6nOED9kgQKdDZvl5z7VoAaHyVvkktmim7YLs&e= > WWW: > > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_tc-5Fblaha-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=F2JyXaoDgMb0Js2GokN-qw2_FDH7YyK550lwvJmb6eM&s=TXQBi6yuLwiPKd3mLerYRKTsFk2RqKE6hQ-gN-zf6_4&e= > > _______________________________________________ > 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=F2JyXaoDgMb0Js2GokN-qw2_FDH7YyK550lwvJmb6eM&s=G974wWewKMiDxvrleBldHGNvilCcgNwahitdzroyyBs&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=F2JyXaoDgMb0Js2GokN-qw2_FDH7YyK550lwvJmb6eM&s=r3AUNcZATo9AdRo6iuulgQf8xpVBOt9ShqHo_oHkEWg&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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