Hello Bruce,<div><br></div><div>I am using demeter-atoms to calculate paths using a cif file (see attachment). When I run feff to calculate paths, there is a dialog box saying "You have defined ipot #1 but not used it in the atoms list". If I change the core atom from Ni to S, the calculation can be done. So how to solve this problem.</div><div><br></div><div>Shaofeng</div><div><br><br><span></span></div><br><br><br>