On Wednesday 11 June 2008 08:06:06 you wrote:

I observed another interesting fact concerning my calculation with FEFF. the feff.inp file that I obatined from ATOMS gives a strange stoichiometry for my sample Pb1Zr0.65Ti0.35O3, it gives 8 for Pb atoms and not 1 as expected.

Valmor, Michel's observation about the value of FMS is certainly a good one. Is question #3 at http://cars9.uchicago.edu/iffwiki/FAQ/RunningFeff relevant? I also want to mention to you and to everyone else on the list that it is prudent to think hard about how to provide enough information so your question can be answered. This isn't just about me being fussy -- when you ask a question of the mailing list, presumably you need an answer. The person answering needs sufficient information to form that answer. The person asking needs an answer. No one benefits by a hasty question. So, please.... think hard about how to ask questions effectively. In this case showing us the feff.inp file was certainly a good start, but it would also be very useful to see what was written to the screen while feff was running. The original crystallographic data might also be helpful -- particularly in light of the observation about the odd stoichiometry. 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/