Dear Mailing List

I have encountered an issue when using the version of Atoms within Artemis for 
the calculation of the scattering paths on metallic FCC systems. Attached are 
both the cif file and the generated feff.inp file from using Atoms from within 
Artemis. Here the problem that occurs is the generation of two short atoms at 
distances of 1.91 Å before the first shell atoms at distances of 2.70 Å for 
metallic Rh.

 ATOMS                  * this list contains 69 atoms
 *   x          y          z     ipot tag           distance
    0.00000    0.00000    0.00000  0  Rh1           0.00000
    1.65411    0.95500    0.00000  1  Rh1.1         1.91000
   -1.65411   -0.95500    0.00000  1  Rh1.1         1.91000
   -1.65411    0.95500    1.91000  1  Rh1.2         2.70115
    0.00000    1.91000    1.91000  1  Rh1.2         2.70115
    1.65411   -0.95500    1.91000  1  Rh1.2         2.70115
    0.00000   -1.91000    1.91000  1  Rh1.2         2.70115
   -1.65411    0.95500   -1.91000  1  Rh1.2         2.70115
    0.00000    1.91000   -1.91000  1  Rh1.2         2.70115
    1.65411   -0.95500   -1.91000  1  Rh1.2         2.70115
    0.00000   -1.91000   -1.91000  1  Rh1.2         2.70115



Using the same input CIF file within WebAtoms does not produce these short 
distances.


Adam Clark


PhD Student



Industrial Doctorate Centre in Molecular Modelling and Materials Science,

Department of Chemistry,

University College London

Attachment: feff.inp
Description: feff.inp

Attachment: Rh.cif
Description: Rh.cif

_______________________________________________
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

Reply via email to