[Ifeffit] problem of paths calculation

[wangshaofeng at iae.ac.cn]

Hello Bruce,


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.


Shaofeng





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