[Ifeffit] Generating single scattering paths in Artemis

Anatoly Frenkel frenkel at bnl.gov
Wed Jan 5 20:26:56 CST 2005

Re: [Ifeffit] Generating single scattering paths in ArtemisAdding to my
previous example of the feff.inp file that calculates single scattering
paths only, below are the links to FEFF6 document where the use of SS and
OVERLAP cards is explained. As I checked some time ago, without the OVERLAP
card, the results may be different (and worse) than with it, so it is more
safe to use this card. As reality checks have shown, It produces very
similar results for single scattering feffxxxx.dat paths (if the feff.inp
file is constructed correctly!) to those calculated when the atoms list is
explicitely used to model the structure.




Anatoly Frenkel
Yeshiva University
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