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 _______________________________________________ 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
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