[Ifeffit] problem of paths calculation

["Dr. Dariusz A. Zając"]

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 at 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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