On 09/30/2014 05:45 AM, Badari Rao wrote:

Dear All, When I try to feed the following data into the atoms input and run the feff calculations, the software just automatically closes. space group no: 221 a = b = c = 3.88; alpha = beta = gamma = 90; atomic coordinates: Na: 0.5, 0.5 , 0.5 Ti: 0, 0, 0 O: 0, 0, 0.5

Core: Ti

I don't think it is a bug because the calculation works perfectly when I replace Na with heavier atoms like K, Mg etc. I would like to know why I am not able to create the feff input file using Na.

I cannot reproduce your problem using the information you've given. That structural data runs just fine and gives sensible output on both Windows and linux. When making a bug report, you should include the information discussed in http://bruceravel.github.io/demeter/pods/bugs.pod.html. Without the information in the error log and without an actionable recipe for replicating the problem, there is simply nothing that I can do to help. B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://bruceravel.github.io/home/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/