[Ifeffit] Third cumulant in DWF

Joshua Kas joshua.j.kas at gmail.com
Tue Apr 5 11:51:53 CDT 2011


Hi all,
I agree that adding debye waller factors in feff might be confusing,
however, it can be useful if you are using a model for the DW factors that
is not included in ifeffit, i.e., the spring constant, equation of motion,
or dynamical matrix based methods. If these (or any of the other models in
feff) are used, it will not change the path parameters used by ifeffit. The
DWFs are only used in constructing chi(k), but the DWFs are printed out for
each path so that they can be used in ifeffit/artemis if needed.
Cheers,
Josh


> On Monday, April 04, 2011 06:51:23 pm Matthew Marcus wrote:
> > Another question is whether, if you add a sigma2 to feff.inp, what
> > does FEFF do?
>
> Ick!  As good of a question as that might be, I have to recommend
> against that practice in the strongest possible terms.  Adding
> sigma^2 <> 0 (or S0^2 <> 1, for that matter) to a Feff calculation
> intended for use with Ifeffit/Artemis is highly likely to be highly
> confusing.
>
> B
>
> --
>
>  Bruce Ravel  ------------------------------------ bravel at bnl.gov
>
>  National Institute of Standards and Technology
>  Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
>  Building 535A
>  Upton NY, 11973
>
>  My homepage:    http://xafs.org/BruceRavel
>  EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
>
>
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> End of Ifeffit Digest, Vol 98, Issue 4
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