[Ifeffit] feff doesn't like cluster

Bruce Ravel bravel at anl.gov
Thu Jul 21 10:43:47 CDT 2005

On Thursday 21 July 2005 09:51, Juraj Majzlan wrote:
> thank you for the fast response. According to Norbert's
> suggestion, I looked in the feff file. The problem seems to
> be with the potential 1, assigned to As. Removing this line
> and rewriting all potentials in the list makes feff like
> the input. However, I don't understand why ATOMS has
> generated these ipot values. The atoms.inp is below.


You are seeing a known bug in Atoms that has been discussed before on the
mailing list.  Here is one example:

Rooting through the archives, you will find several other times that this has
come up.

The work around is to make rmax bigger in Atoms.  

The real soution is for me to stop being so darn lazy and fix the problem. ;-)


 Bruce Ravel  ----------------------------------- bravel at anl.gov  -or-
                                                  ravel at phys.washington.edu

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