[Ifeffit] Demeter Atoms & Vesta

Andrew Korinda a-korinda at northwestern.edu
Mon Feb 20 09:16:59 CST 2012


Morning all,

I finally decided to try using Demeter and this morning went to use
Athena. Opening my data was all fine but importing the cif file into
atoms got me in trouble. Upon selecting the file I got a pop-up saying
"Choose a record from this CIF file" however there is nothing listed.
If I click OK, the program crashes. This is also reproducible if I run
stand-alone ATOMS. I have generated the CIF files from VESTA where I
modify the crystal structure manually. This hasn't caused an issue in
the past but with Demeter, perhaps there is a header I need to add?
Attached is the CIF file I'm trying to use along with the error logs.
Also I am using Windows 7 and the previous IFEFFIT is still installed.

Thanks for the help and continued development,
Andy Korinda
Notestein Lab
Chemical & Biological Engineering
Northwestern University
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