[Ifeffit] calculation using FEFF stop after 4 SCF interactions

[Bruce Ravel]

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 at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
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