[Ifeffit] Artemis Feff calculation error

[Schima, Frank]

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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