[Ifeffit] iPot Exceeded

Barton, David (DG) DGBarton at dow.com
Wed Sep 1 09:45:15 CDT 2004

Thanks to Bruce for releasing the new versions.  He has been extremely responsive to dealing with 
most of my bug reports and suggestions for change.  The implementation of reading CIF files 
directly into Artemis and Atoms makes going from crystal structures in a database to simulated 
EXAFS patterns almost trivial.  O.K. enough padding Bruce's ego...now for a question.

Artemis 0.7.010, with FEFF6L on WinXP machine:

What is the best way to deal with a crystalline compound in Artemis/FEFF that has 9 unique 
elements?  Attached is a CIF file containing a Au cluster that has nine different elements, which is
 easily imported in to Artemis using Bruce's new import feature.  When imported this compound has
 ~150 distinct atomic positions in the unit cell.  Running FEFF within Artemis with this Atoms.inp
 file results in the error message: "Feff 6L.02  Unique potential   8 not allowed. Must be between 0 
and   7  8   15   P  Fatal Error: at RDINP"   It appears that FEFF can only handle 8 unique elements
 at a time.  No problem, I would like to ignore the H atoms anyway.  Any suggestions on how to 
handle this within Artemis/FEFF?  Otherwise, there is the obvious workaround, I can manually edit 
the CIF or Atoms.inp and eliminate the H atoms from one of those files and then run FEFF.  It would be
 helpful if the Atoms input page would allow the user to sort the atomic positions by element and then
 select a range of these atomic positions and delete them all.


 ipot   Z  element
        0   79   Au        
        1    7   N         
        2    6   C         
        3    5   B         
        4    9   F         
        5    8   O         
        6    1   H         
        7   79   Au        
        8   15   P    

 David Barton 
  The Dow Chemical Company 
    Email: dgbarton at dow.com 

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