[Ifeffit] inp file - artemis crashing when running feff calc on manually generated inp file

[Bruce Ravel]

Stephen,

When you attach one of Demeter's log files to a bug report, you have
to attach the one that is written immediately after the problem you
are reporting.  You clearly launched Artemis again, overwriting the
log file, thus overwriting the information useful for the bug report.
It is true that I do not explain that clearly enough in the link I
sent you to earlier -- I will clarify that on the web page.

It turns out that you are seeing the same problem as

 
http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2014-October/012145.html

That is, your input structure has distances that are too unphysical
for the atom species in your structure.  In your case, I suspect that
the near neighbor distance is simply too long, although I will make
the same caveat to you that I made to that fellow: I don't understand
that part of Feff well enough to know why a those particular distances
are causing a problem with the calculation of muffin tin radii.

Although I don't know the details of Feff well enough to know why this
happening, I am unsurprised.  2.91 A is a very long distance for the
bond between a 3d metal like Ga and a first row element like carbon.
Are you really sure that your EXAFS data are telling you that that's
the first neighbor distance?

Simply shortening the distance, even by 1% via "RMULTIPLIER 0.99"
allows Feff to run to completion.  But I would encourage you to take a
careful look at your whole strategy.  I just find it very hard to
believe that your starting structure is representative of your actual
material.  I also find it hard to believe that your starting structure
will yield physically reasonable muffin tin radii.

B

PS: Just in case you are interested...  you said in your first email,
"The feff.run error log file contains nothing obvious."  That is
because the feff.run file only captures messages written to STDOUT.
The useful bit in this case is the thing that feff writes to STDERR,
which Demeter captures in the dartemis.log file.  In practice, the
feff.run file is just not all that useful.


On 11/03/2014 12:11 PM, stephen.parry at diamond.ac.uk wrote:
> The dartemis output log file
>
>
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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
  Demeter:     http://bruceravel.github.io/demeter/