Re: [Ifeffit] problem of paths calculation

Dear Shaofeng, you should take a cluster size in respect of the cell size. The nearest Ni ion is at ~10.2A from induced one. You can also remove poteniatl with Ni from feff input kicajfile. W dniu 13-02-17 04:00, wangshaofeng@iae.ac.cn pisze:

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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