[Ifeffit] Problem with cif file in larch

[Matt Newville]

Hi Eugenio,

Sorry for the trouble.  For sure, interpreting CIF files can be tricky!
But, I can read that CIF file with XAS Viewer, larch version 0.9.67.  It
doesn't fully read all the data about the publication, and it can generate
a plausible Feff.inp file.
Can you verify that you have a fairly recent version?

I see that there are Unicode characters in the file, but these seem to me
to be UTF-8 compatible.   If you are still seeing trouble, this might be
part of the problem.  You might have better luck if you remove these
(specifically the line with "_chemical_name_structure_type", which I think
you can just remove).   If that *does* help, can you also report what your
default Unicode encoding is: from either Python or the Larch buffer in XAS
Viewer, do

   import sys
   print(sys.getdefaultencoding())


Unfortunately, the current code is not super helpful in reporting why it
couldn't read the CIF file - this should be improved!



On Fri, Mar 24, 2023 at 2:20 AM Otal Eugenio <eugenio_otal at shinshu-u.ac.jp>
wrote:

> Hi all,
> In November I was generating the feff-path in Larch using the .cif file I
> attached.
> Now I am generating additional paths from another absorbing atom and I am
> getting the error message "Error opening .cif file" using the same .cif
> file.
> Any ideas?
> Best regards.
>
>
>
> (^ㅇᆽㅇ^)(=˃ᆺ˂=)(=🝦 ༝ 🝦=)
>
> Eugenio H. OTAL
> Assistant Professor
> Dept. of Materials Chemistry
> Shinshu University
> 4-17-1 Wakasato, Nagano 380-8553, JAPAN
> eugenio_otal at shinshu-u.ac.jp
> https://sites.google.com/view/zettsu-laboratory/news-updates
>
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