Hi Lisa,
Let me just mention one situation I have encountered using atoms, and how I
resolved it. I am not sure if this is the result of a bug or not, but
perhaps you can try applying the approach I took to your own situation and
see if it can resolve your problem.
The issue I encountered was
George,
One way to assure that the paths aren't assumed to be degenerate would
be to use a different potential index for the different Fe sites. This
could be useful if the Fe sites are actually different. If they are the
same, you can treat them as separate paths when you fit by copying the
