Re: [Ifeffit] Error importing CIF files using Larch/ XAS Viewer

[Matt Newville]

Hi Jack,


On Wed, Feb 15, 2023 at 9:11 AM Jack Geary  wrote:

> Hello,
>
> I have encountered an issue recently where any CIF file I attempt to open
> in XAS Viewer for Feff calculations returns an error that the file cannot
> be imported. This occurs with any CIF I have tried (all downloaded from
> CCDC). Is there a workaround for this?
>
>
Sorry for the trouble. I know that many CIF files do work, but also that
CIF is not the most uniform of specs ;).

It's usually just a difference in some of the tags used, and so often not
too hard to fix the code to be able to read these, but I have also seen
some CIF files that are just not really describing a crystal structure.

Can you send a couple of examples of CIF files that don't work?  You can
send them to me by direct email if you like.

--Matt
___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

[Ifeffit] Error importing CIF files using Larch/ XAS Viewer

[Jack Geary]

Hello,

I have encountered an issue recently where any CIF file I attempt to open in 
XAS Viewer for Feff calculations returns an error that the file cannot be 
imported. This occurs with any CIF I have tried (all downloaded from CCDC). Is 
there a workaround for this?

Thanks

Jack Geary
Pronouns: he/him
PhD Candidate, Xiao Group 
University of Washington







___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit