[Ifeffit] Possibly non-reproduceable fits

Bruce Ravel bravel at bnl.gov
Tue Aug 4 15:18:08 CDT 2015

Hi Ian,

I just uploaded trial installers.  Links can be found at

I am pretty sure that the plotting issue is resolved and that you can
configure the programs to use the wxt terminal everytime.

I found and solved /a/ problem with fitting.  Whether I found and
solved /your/ is something you'll have to tell me :)

I was able to replicate something quite similar to what you
described.  I believe that my comment about it being a problem with
quick first shell paths was incorrect and that my suggested
work-around was a red herring.  That is, I suspect you will see
exactly the same problem with my "work-around".

If the thing I fixed is the same issue that you are seeing, the fit is
not retroactive.  That is, I cannot fix the history in an existing
project file.  But I think your next project file will work as you

Give the new installer a try and let me know if you think it is

And thanks, as always, for the bug reports.  (Although the fitting
problem was a seriously tough one!)


On 08/04/2015 11:46 AM, Godfrey, Ian wrote:
>> I'll look into it.  Since your description isn't exactly a recipe, I am
>> going to have to do some testing to try to find the problem.
> Sorry. I've never encountered (or at least noticed) it before so I'm not sure exactly what it takes to reproduce it. Probably I should have taken a bit more time to investigate before reporting it.
>> Perhaps the easiest work-around would be to not use the quick first
>> shell tool.  For the Au-Au parts of the fit, using the crystal structure
>> for the pure metal is simple.  For the Au-Ag, Ag-Au, and Au-Cl parts, it
>> should be fairly simple to make a feff.inp file.  For the mixed metal
>> parts, try replacing the entire first shell with the other metal.  For
>> Au-Cl, try this: http://www.crystallography.net/cod/1510088.html
> Thanks for the work around.
> Ian
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  Bruce Ravel  ------------------------------------ bravel at bnl.gov

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS-II
  Building 535A
  Upton NY, 11973

  Homepage:    http://bruceravel.github.io/home/
  Software:    https://github.com/bruceravel
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