[Ifeffit] Problems with Feff calculation in Artemis

[SCOTT, Abby]

Hi guys,

 

I'm warning you now, I am only a mere undergrad student who has been using the Ifeffit programs for a few weeks now, so my problem may have already been addressed, but here goes;

 

I entered the following data for crystalline Ag2S into the feff.inp section in Artemis 0.8.003 using Windows XP:

 

 TITLE Crystal Ag2S T=25C

 

 HOLE 1  1

 

 *         mphase,mpath,mfeff,mchi

 CONTROL   1      1     1     1

 PRINT     1      0     0     0

 

 RMAX      7

 NLEG      2

 

 POTENTIALS

 *    ipot   Z  element

        0    47   Ag  absorbing atom

        1    16   S   scattering sulphurs

        1    47   Ag  scattering silvers

 ATOMS

 *   x          y          z      ipot

     0          0          0        0   Ag absorber

     1.767      1.767      0        1   S scatterer shell 1

     1.767      0         1.767    1   S scatterer

     0          1.767      1.767    1   S scatterer

     -1.838     1.838      0        1   S scatterer shell 2

     -1.838     -1.838     0        1   S scatterer

     2.078      -2.078     0        1   Ag scatterer shell 3

     0          -2.078     -2.078   1   Ag scatterer

     2.093      0          -2.093   1   S scatterer shell 4

     -2.093     0          -2.093   1   S scatterer

     1          2.0449     2.0449   1   Ag scatterer shell 5

     2.0449     1          2.0449   1   Ag scatterer

     2.0449     2.0449     1        1   Ag scatterer

     -1         2.0449     2.0449   1   Ag scatterer

     2.0449     -1         2.0449   1   Ag scatterer

     2.0449     2.0449     -1       1   Ag scatterer

     -1         -2.0449    2.0449   1   Ag scatterer

     0          0          3.23     1   Ag scatterer shell 6

     0          3.23       0        1   Ag scatterer

     3.23       0          0        1   Ag scatterer

     0          0          -3.23    1   Ag scatterer

 

When I clicked 'Run Feff' it came back with this message in the 'Messages' tab in the window labelled 'Artemis palettes';

 

 Feff 6L.02

 Crystal Ag2S T=25C

 Calculating potentials and phases...

     free atom potential and density for atom type    0

     free atom potential and density for atom type    1

     overlapped potential and density for unique potential    0

     overlapped potential and density for unique potential    1

     muffin tin radii and interstitial parameters

Also, the following text was in the 'Echo' tab, also in the window labelled 'Artemis palettes';

 

Preparing to run FEFF ...

Performing autosave ...

Saving feff.inp file

Performing autosave ... done!

Running feff (this could take a few minutes, please be patient) ... 

Running feff ... done!

There are no feffNNNN.dat files!  Something has gone wrong with your Feff calculation!

 

What is the meaning of this error and is it fixable by a novice undergraduate? I apologise if this is extremely basic, or if I've been a little excessive with the detail in this message.
Hope you can help,
 
Thanks, Abby Scott
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