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ELNES (calculation of energy loss near edge structure)

Piere-Henri Louf, Michael Nelhiebel, Peter Schattschneider
Inst. f. Angewandte und Technische Physik
Wiedner Hauptstr. 8-10
A-1040 Wien, AUSTRIA
schatt@atp6000.tuwien.ac.at

This program calculates energy loss near edge structures (ELNES) according to the formalism described by Nelhiebel M., Louf P. H., Schattschneider P., Blaha P., Schwarz K. and Jouffrey B.; Theory of orientation sensitive near-edge fine structure core-level spectroscopy, Phys.Rev. B, 1999.

To calculate orientation dependent spectra formula ``F'' or ``H'' are required in the input. For systems with lower symmetry than orthorombic ``H'' has to be selected and the following steps must be performed: generate a ``full-k mesh'' (make all positions inequivalent, set symmetry operations only to the identity), run x kgen, edit case.struct and set ISPLIT=99, rerun x lapw1 and x lapw2 -qtl. For Formula ``F'' ISPLIT=88 is required.



 


2000-04-11