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

Badari Rao badari.rao at gmail.com
Tue Sep 30 04:45:12 CDT 2014

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.

-- Yours Sincerely
Badari Narayana. A. R.
Ph.D Student, Nanoscience and Nanotechnology,
c/o Prof Rajeev Ranjan,
Electroceramics Lab,
Department of Materials Engineering,
Indian Institute of Science.
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