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FEFF questions
Dear authors,
We have some troubles with using FEFF8. They are concerned with following cards:
OVERLAP and SS.
As for OVERLAP card - the examples from description for version 8.10
(paragraphs 2.2) cannot describe the full logic of using this card. The main difficult in understanding are:
1) OVERLAP n means the overlapping of n-th coordination sphere, isn't it?
2) n belongs to the interval (0..7), what does it mean?
3) How can we calculate, for example EXAFS Cu, on 10 spheres?
As for SS card (paragraphs 2.6) - we quite understand the meaning of its parameters, but is it necessary to define this card each time before OVERLAP card description?
What additional cards do we need to use with OVERLAP and SS cards?
If you have time and possibility, please, send me the example of feff.inp file.
Also, then reading your article [1] some questions have been arised. Could you refine what 'configurational disorder' is talking about? Does it have some connection with FEFF8 card CFAVERAGE and that is it?
Another question: is it possible to calculate phase functions ph(k,r) and amplitude functions amp(k,r) for any distance (for example, for metal Cu at r = 1A, 2A,…10A)? How to do this?
[1] Rehr J.J., Albers R.C. Theoretical approaches to x-ray absorption fine structure.
Best regards,
Yuri mailto:Babanov@imp.uran.ru
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Prof.Yuri A.Babanov
Institute of Metal Physics
Russian Academy of Sincess
S.Kovalevskaya, str.18
GSP-170
620219 Ekaterinburg Russia
Tel: +7 3432 499337
Fax: +7 3432 745244