Hi Adam,
I opened the cif file you provided and Artemis/Atoms immediately gave the
atoms.inp file attached.
Running Atoms gave the feff.inp....I don't see a problem.
Could you provide more detail on how you achieved this erroneous result?
i.e. step by step...
e.g. I opened Artemis v0.9.25
I clicked 'add' under Feff calculations
I selected Rh.cif and clicked open
et voila! Much humble praise to Bruce...
-R.
On Thu, Jun 8, 2017 at 5:50 AM, 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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