[Ifeffit] FEFF report: Hard tests failed in fovrg.

Bruce Ravel bravel at bnl.gov
Wed Aug 7 13:58:26 CDT 2013


Thank you for your email.  I apologize if I expressed myself in a way
that was too mean-spirited in my earlier email, but the basic point
was true.  The "hard test in fovrg" question has been asked
repeatedly.  Your response today is, by my memory, the first we've
seen on this topic, from your group, and on this mailing list.

I have a few comments.

  1. The original question remains unanswered.

  2. A lot of people use the software stack at the top of which Artemis
     sits.  For many of those people a $250 or $500 expense is
     completely out of reach.  Not a few.  Lots.  We have users who are
     impoverished grad students.  We have users who are researchers in
     developing countries.  To be so blithe about a $500 expense is
     unfair to those people.

  3. Feff6 is unambiguously not dead.  Feff6L is the only version (the
     *ONLY* version) I am allowed to package with my software.  That
     not only makes it alive -- it makes it the de-facto version for
     many people.

  4. Is Feff9L a thing?  I would be thrilled to put Feff6L out of our
     misery and replace it with something that post-dates Windows 95.

     I agree that it has been discussed, but no one has ever asked me
     to take a look at such a thing.  Perhaps I flatter myself, but I
     would think that I would be involved somehow, given that one of
     the main reasons to make Feff9L is to see it included in a package
     with Artemis.

So, let me end this on a positive note by reaching out to you with
some actionable questions:

   1. What should I tell my users who ask about the hard test failure
      in fovrg that is not a solicitation to spend money on Feff9?

   2. Can I take a look at Feff9L?


On 08/07/2013 02:29 PM, Kevin Jorissen wrote:
> Dear Ifeffit community,
> a short reaction from the FEFFgroup.
> 1/  It's true that we don't follow up on the ifeffit ML 100%.  Important
> issues usually do get through to us.  We highly value the ifeffit
> community.  We can also be contacted directly for problems that are FEFF
> related rather than iFEFFit related ( contact
> <http://www.feffproject.org/feffproject-contact.html> ).  We'll likely
> ask you for the feff.inp file that generates the problem.
> 2/  We're glad that FEFF6 is so successful.  Meanwhile FEFF6 is about as
> old as Windows95, and development is now focused on FEFF9
> <http://www.feffproject.org/feffproject-feff.html>, which has 15-20
> years of improvements over FEFF6.  It's a big improvement for anyone
> running FEFF calculations.  It costs $500, or $250 upgrade from any paid
> version of FEFF.
> 3/  The OP posted 5 input files.  4 of these run without problems in
> FEFF9.  The last has I atoms (Z=53) at a spacing of 0.8A, and doesn't
> run out of the box.  I expect the same result from FEFF8.
> 4/  There has been some effort to bring a "FEFF9lite" to the analysis
> codes, analogous to the FEFF6lite discussed here.  We would be very
> happy to see that effort succeed.
> 5/  FWIW the fovrg routine was retired in 1996 and replaced by a
> relativistic version called "dfovrg".  The "hard error" does not exist
> anymore.
> 6/  We're a small team; we apologize for all the 'bothering' we don't
> get around to.  We do care about supporting our users and put a lot of
> energy into support.  Please reach out ot us when you need us.

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

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2
  Building 535A
  Upton NY, 11973

  Homepage:    http://xafs.org/BruceRavel
  Software:    https://github.com/bruceravel

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