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
_______________________________________________
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

Reply via email to