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@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/