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.) B -- Bruce Ravel ------------------------------------ bravel@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/~ravel/software/exafs/