[Ifeffit] Error using Atoms

[Robert Gordon]

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 <adam.clark.14 at ucl.ac.uk> wrote:

> 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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