[Wien] EXAFS

[Peter Blaha]

No, it does not make sense to extend the calculations to the EXAFS 
region (maybe you can go a bit higher to 50 or 60 eV, where you can see 
the soft-core transitions, although they will be not at a proper energy 
because you neglect core-hole effects!!).
Even when you do, you will not get the oszillations, which are coming 
from multiple scattering and are a structural, but not an electronic 
information.

As far as I know, codes like FEFF can calculate the EXAFS region.



On 11/28/2013 04:38 PM, prasenjit roy wrote:
> Dear Prof Blaha, and Wien2K users,
>
>                                 I am using WIEN_13.1 to calculate x-ray
> absorption spectra for a metallic system. I plotted K-edge spectra for
> Mn in my material in the Near-edge region (-10 eV to 30 eV) [ i.e.
> XANES]. My question is can I extend this to few hundred eV ( i.e. EXAFS)
> ? If possible, what parameters ( like, number of bands, energy range etc
> ) we need to change in order to do that. If the calculation is too
> expensive, is there any estimate how big it can be (keeping same
> accuracy)? I will appreciate your kind help. Thank you very much in advance.
>
>
>
> With kind regards
> Prasenjit Roy
> Electronic Structures of Materials
> Radboud University
> Nijmegen
> +31 (0) 24 36 52805
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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