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 https://xiaolab.org/ University of Washington
Hi Jack,
On Wed, Feb 15, 2023 at 9:11 AM 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?
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
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Jack Geary -
Matt Newville