[Ifeffit] Bug in Atoms

Schmithals schmithals at hmi.de
Tue Mar 16 07:32:22 CST 2004


I have attached an atoms.inp file that causes problems when used with 
Artemis. Both, Atoms run from within Athena as well as TkAtoms generate 
a feff.inp file with a wrong POTENTIALS-Card. Subsequently, FEFF will 
refuse to run, saying that potential number 1 is not used.
I tried the same procedure with an older atoms.exe and had no problems.

Another bug: TkAtoms allows only to open the space group browser only 
once. Every further click on "Browse space groups" will have no effect.

I use Windows 2000 Pro.


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