[Wien] TELNES bcc Fe

[Peter Blaha]

No, there is no parameter where you can modify occupancies.

The only comment I have: What is the character of this 8eV edge in the 
partial DOS ?
On one site you mention L=l+1 rule, but on the other you also set a 
monopole term ??
Monopole terms should play a role only under certain geometry conditions.



Am 03.02.2015 um 18:00 schrieb Schneider, Sebastian:
> Dear WIEN2k users,
>
> I want to calculate an ELNES spectrum for bcc Fe and compare it with
> actual EEL data from experiments in the TEM. The calculated DOS looks
> like expected with an energy splitting of the spin-up and spin-down
> electrons in the 3d states. Roughly 8 eV above the FERMI level there is
> a small edge observable in both the spin-up and spin-down states.
> According to older publications, e.g. Papaconstantopoulos, D. A.:
> Handbook of the Band Structure of Elemental Solids, these dips are
> correct, but they turn out to be a problem when using TELNES 3.0.
>
> With TELNES I want to calculate the L_3 and L_2 absorption edges of bcc
> Fe. That is why I set the core state (2p) n=1 and l=2 and set the
> selection rule L=l+-1. I choose to calculate all transitions (monopole,
> dipole etc.). Unfortunately TELNES not only fills the empty 3d states
> near the FERMI energy, but also those little dips I talked about. This
> results in an additional edge between the L_3 and L_2 absorption edges,
> which is not negligible and not observed in the experimental spectra.
>
> Is there any parameter which can determine up to which energy the states
> are filled in TELNES or could suggest any other solution?
>
> Thanks for your efforts in advance!
>
> Kind regards,
>
> Sebastian Schneider
>
> IFW Dresden e.V., Helmholtzstraße 20, D-01069 Dresden
>
> VR Dresden Nr. 1369, Vorstand:
>
> Prof. Dr. Manfred Hennecke, Dr. h.c. Dipl.-Finw. Rolf Pfrengle
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
+43-1-5880115671