Jack,
You have rediscovered the conventional wisdom about properly bounding
a cluster for calculation with Feff. When there are not enough atoms
on the periphery of the cluster to constrain the size of the muffin
tins, the muffin tins tend to be much too large. As you can see this
has consequen
Dear users,
I want to compute the “average EXAFS spectra” usin 500 snapshots of
atomic coordinates from my MD simulations. The idea is to compute the
EXAFS spectra for each snapshot and then average the spectra over all
snapshots (the so-called "MD EXAFS" approach). I know how to use
Artemis to g
The answer depends, really, on what you want to accomplish.
There are several approaches:
1. Full atom-by-atom calculations of EXAFS following an MD trajectory:
Riscioni, et al, PRB 83, 115409 (2011). This is required if you have disordered
clusters, for example, and your electronic contributio
