[Ifeffit] Generating single scattering paths in Artemis

Barton, David (DG) DGBarton at dow.com
Wed Jan 5 15:46:13 CST 2005


> This can be fixed by editing the feff.inp file to remove the 
> Fe potential 1, but that's not enough--the oxygen scatterers 
> then have to have their potential renumbered to 1 to make 
> things work. That's a lot of work to do what should be simple.
> So I vote for changing the way Artemis works in such 
> circumstances so that less editing is needed: if the 
> absorbing atom is not present in the scattering list, then it 
> shouldn't have a second entry in the potential list.

I second this vote, since I also have had this same problem.  New users could become quickly disgruntled by the Fatal Error message when attempting to put in simple systems or just by choosing a short cluster distance to only include the first shell in the FEFF calculation.  At a minimum, it would be nice if Artemis trapped this error and reported a more friendly popup error message.  

  David Barton, PhD.
  The Dow Chemical Company 
  Catalysis R&D 

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