[Ifeffit] Ifeff calculation

[Matt Newville]

Hi Dien,

On Wed, Aug 15, 2018 at 8:43 AM Dien.Li at srnl.doe.gov <Dien.Li at srnl.doe.gov>
wrote:

> Hi, Carlo and Matt or others
>
> Attached please find the cif crystal structure data file for NaReO4 that
> was downloaded from Crystallography Open database. As I added it into
> Artemis for calculation, it gave error message saying that it has more than
> 500 atoms that exceeds the limit. Could you help to troubleshooting??
> Thanks a lot.
>
>
> Dien Li
>


The cluster of atoms used by Feff is limited to 500 atoms.  I think you may
need to restrict the cluster size and/or longest path to meet that limit.


--Matt
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