[Ifeffit] Atoms and Feff for CuFe2O4 structure

Qasim Imtiaz qasim.imtiaz at yahoo.com
Wed Apr 30 12:55:13 CDT 2014

Dear all,

I am using Atoms to calculate a Feff input file for CuFe2O4 spinel. However running Atoms/Feff results in program crash owing to 'two atoms very close together'. I modified the .cif file before importing (owing to partial occupancy issue) as following:

Deleted: Fe2 Fe3+ 8 d 0.5 0.25 0.125 . 0.5 0
Modified: Cu1 Cu2+ 8 d 0.5 0.25 0.125 . 0.5 0 to Cu1 Cu2+ 8 d 0.5 0.25 0.125 . 1 0

After importing the file in Atoms, I also used different shift vectors (e.g. -0.125 -0.125 -0.125) but the issue is not resolved. Can someone help me please to solve this problem? Thanks.
Best Regards

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