[Ifeffit] Demeter Atoms & Vesta

Bruce Ravel bravel at bnl.gov
Wed Feb 22 15:34:29 CST 2012

On Monday, February 20, 2012 09:16:59 AM Andrew Korinda wrote:
> 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.

Hi Andy,

I haven't been wanting to ignore your question -- it's just been a 
particularly busy week so far.  I should have a moment to look into your CIF 
file tomorrow, so hopefully I'll be responding substantively soon.


 Bruce Ravel  ------------------------------------ bravel at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
 Building 535A
 Upton NY, 11973

 My homepage:    http://xafs.org/BruceRavel
 EXAFS software: http://cars9.uchicago.edu/ifeffit/Demeter

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