[Ifeffit] Artemis Feff calculation error

[Bruce Ravel]

Your feff.inp file is for feff8.  For all the reasons discussed on
this list at great length, artemis doesn't try very hard to use feff8.

I have attached the same file, edited to use feff6.  It runs fine for
me.

As for the EDGE vs HOLE thing, that is Artemis trying to be 'helpful'
in dealing with that rather awkward change in terminology between
feff6 and feff8.  Certainly wasn't very helpful in this case.

B


On 06/02/2014 05:08 PM, Schima, Frank wrote:
> Hi all,
>
>
> I’m running Demeter 0.9.18.3 from Macports on Mac OS X 10.9.3. We are
> seeing an error in a Feff calculation that we don’t understand and we
> are hoping someone can point out what we are doing wrong.
>
> STEPS TO REPRODUCE:
> 1. Launch artemis
> 2. Open File->Import->Chi(k) data and select the file chi.dat
> (attached). This file is our data.
> 3. Notice that a plot window opens that looks good.
> 4. In the Artemis [Data] chi window, press “Import crystal data or a
> Feff calculation”
> 5. Select the feff.inp file for Cu (attached). This file is from the
> EXAFS Cu example.
> 6. In the "Artemis [Feff] Atoms and Feff" window that appears, press the
> “Run Feff” button.
>
> Here is the error from the output console:
>
> --------------------------------------------------------------------------------------------------------------------------------
> ********** Feff calculation beginning at 2014-06-02T15:04:27
>
>   Feff 6L.02
>    Error reading input, bad line follows:
>   HOLE      k  1.0
>   Fatal Error: at RDINP
> (Feff executable: feff6)
>
>
>
> ********** Feff calculation finished at 2014-06-02T15:04:27
>
> Your Feff calculation took 0 seconds.
> --------------------------------------------------------------------------------------------------------------------------------
>
> The line “ HOLE      k  1.0” does not appear in either data file. Ideas?
>
>
> Cheers!
> Frank
>
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-- 
  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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