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

[Peter Blaha]

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
> www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
> Corrosion in 4D: 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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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