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@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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