[Ifeffit] Ifeff calculation

Matt Newville newville at cars.uchicago.edu
Wed Aug 15 09:06:19 CDT 2018

Hi Dien,

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

> 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.

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