Some quantities, such as effective coordination numbers, are roughly linear in
1/size, so there's an argument for doing the coordinate transformation
size-1/size.
If you do that, then be sure to make things functions of abs(u) where
u==1/size, because u0 is unphysical. Doing it this way also
On a related subject, now I understand why we use the concept of chemical
transferability of amplitudes and phases by recycling the same FEFF path for
different systems. The true reason is historic: back then it took one hour for
one FEFF calculation
Anatoly
Another reason, from my point of view, is that FEFF wasn't accurate enough to
use on its own without references. Also, it still can be argued that
the process of data reduction and filtering produces distortions which aren't
captured by using FEFF alone. Further, if one is comparing
very
Matthew, if you relied on FEFF as one part of the complex calculation, where
the other part was the experimentally extracted one, you could've as well done
everything with just FEFF. Why didn't you?
A.
From: ifeffit-boun...@millenia.cars.aps.anl.gov
