[Ifeffit] Trouble creating feff input file for NaTiO3 cubic perovskite structure

Bruce Ravel bravel at bnl.gov
Tue Sep 30 07:21:18 CDT 2014

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.


  Bruce Ravel  ------------------------------------ bravel at 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/

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