Yes. L23 for Cr/Ni.
Some look "fine", some look like rubbish.
On Wed, Jul 31, 2019 at 6:45 AM Peter Blaha
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
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
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
3 matches
Mail list logo
