[Ifeffit] Error using Atoms

[Clark, Adam]

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

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