[Wien] :WARN : bad integral E= (telnes3)

[Laurence Marks]

Yes. L23 for Cr/Ni.

Some look "fine", some look like rubbish.

On Wed, Jul 31, 2019 at 6:45 AM Peter Blaha <pblaha at 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
> >
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> --
> --------------------------------------------------------------------------
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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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