[Ifeffit] lanthanides convergence

[Bruce Ravel]

On Tuesday 26 August 2008 22:40:30 Eugenio Otal wrote:
> Bruce,
> 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
> convergence.
> 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.

Eugenio,

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.

B



-- 
 Bruce Ravel  ------------------------------------ bravel at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
 Building 535A
 Upton NY, 11973

 My homepage:    http://xafs.org/BruceRavel
 EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/