[Ifeffit] lanthanides convergence
bravel at bnl.gov
Thu Aug 28 14:35:13 CDT 2008
On Tuesday 26 August 2008 22:40:30 Eugenio Otal wrote:
> I am running feff to model XANES of Erbium doped ZnO. I have a big problem
> to find the convergence of FMS in this kind of systems. I increased the
> atoms number in feff code to nclusx=500 and still have not found
> Should I increase the nclusx to a bigger number?, is there a limit for this
> number independent from the computer RAM or I do have another chance?.
> Thanks for your time and patience.
500 seems like a pretty big number. I am surprised that it is not
enough to see convergence, but such things happen. I don't think
there is a limit other than the amount of RAM. I think you can safely
compile up a bigger version and let it go.
If you post your feff.inp file, one of the people who reads the list
who is more knowledgeable than I about the fine details of Feff8 might
be able to give you some hints on how to obtain convergence faster.
Bruce Ravel ------------------------------------ bravel at bnl.gov
National Institute of Standards and Technology
Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
Upton NY, 11973
My homepage: http://xafs.org/BruceRavel
EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
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