[Ifeffit] Connecting Artemis to FEFF9.6.4

Bruce Ravel bravel at bnl.gov
Fri Jan 10 10:13:29 CST 2014


Hi Bao,

This posting and its conversation thread is relevant to your question:

 
http://www.mail-archive.com/ifeffit@millenia.cars.aps.anl.gov/msg03810.html

The one thing that has changed since then is that progress has been
made on making a version of feff8 with its XANES functionality
stripped out and which can be redistributed.

One thing that has not changed is that its integration into Artemis is
very incomplete.  Following the instructions in my first response to
that post may work for you with feff9.6.4.  Or maybe not.  I have no
idea.

Another thing that has not changed is my skepticism that feffN (where
N>6) offers a substantial improvement for EXAFS data analysis.  As I
said in that conversation, it may, but no one has demonstrated it tomy
satistfaction.  Multi-pole self-energies are likely to represent a
significant improvement in the EXAFS, but again, that systematic study
has not been done.

B

PS: FWIW, getting feff8-for-EXAFS ready for use is something that
neither Matt nor I have found much time for.  A volunteer would be
very welcome.



On 01/10/2014 11:00 AM, Bao Nguyen wrote:
> Dear all,
>
> I’m new and have a daff question which must have been asked before:
>
> Can I refer Artemis to FEFF9.6.4, which I have, rather than the
> standard-issued FEFF6 for more streamlined structural refinement?
>
> Many thanks!
>
> Bao Nguyen
>
> Tenure-track Research Fellow
> School of Chemistry
>
> University of Leeds
>
> Woodhouse Lane
>
> Leeds, UK
>
> Tel: +44 (0)1133430109
>
>
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>


-- 
  Bruce Ravel  ------------------------------------ bravel at bnl.gov

  National Institute of Standards and Technology
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