[Ifeffit] atoms possible bugs

Bruce Ravel bravel at bnl.gov
Tue May 10 14:07:40 CDT 2011

On Tuesday, May 10, 2011 02:21:07 pm George Sterbinsky wrote:
> An input file for the same structure converted to the C 2/c setting is also
> attached. When running atoms in the Artemis interface, the message "The
> axis lengths and angles specified are not appropriate for the given space
> group" is returned. Although, it appears that a Feff.inp file is still
> generated. It also appears to not have the same cluster size dependence as
> the A2/n structure. So can I trust this feff.inp file even though I
> received an error message? It seems to me that the answer would be yes,
> atoms did the calculations correctly and the error message being generated
> is just a bug, but I'm not certain about this.

It looks ok to me.  I would have to do some code diving to figure out
why Atoms is making that complaint.  (Also on the todo list.)



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

 National Institute of Standards and Technology
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