[Ifeffit] Problems with FEFF calculation using CIF file

[Volker, Anouk]

Dear all,

I hope this email finds you well. I have encountered a problem that I have
not been able to fix on my own. I have a specific CIF file  (from the CCDC
database) that is attached to the e-mail. After removing the duplicate
atoms in the file, the ATOMS window seems fine. The FEFF calculation will
run without any errors and within the FEFF window the paths are displayed
and can be plotted. The problem arises when I try to take some of the paths
from the FEFF window and drag them into the Path window. Now the paths can
no longer be plotted and when trying to use them to fit, it seems like the
paths are non-existent as well.

Is there something wrong with the CIF file that causes this to happen and
if so, what can be done to fix it? I have already tried to make a feff.inp
file from the xyz data (after opening the CIF file in any viewer), but this
gives the same problem.

Thank you in advance,

Kind regards,
Anouk Volker

Master student, Browne Group
Stratingh Institute, University of Groningen
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