[Ifeffit] questions
Bruce Ravel
ravel at phys.washington.edu
Tue Oct 28 07:41:51 CST 2003
On Monday 27 October 2003 07:28 pm, J. M. An wrote:
> In other words, the info in (1) will be used as input to quantum dot
> calculations in (2).
> The reason is that no one knows how the surface terminates in the dot.
> To this end, I need to know reasonable fitting values of S02 and Sigma2
> to be used in a feff input file.
Matt's suggestion of using ifeffit, feffit, or Artemis to handle your
forward modeling is a good one. It is certainly possible to run the
fitting program without fitting -- that is, using it to make a sum of
paths more elaborate than is possible using Feff alone. Not only can
you assign S02 and sigma^2 on a path-by-path basis, but you can handle
concepts like fractional occupancy (by weighting a path by a
fraction). That is difficult to model using Feff alone and is
probably important to modeling the termination of a nanoparticle.
In Artemis, you can do a sum of paths without a fit by setting up your
"fitting" model then selecting "Sum of paths for this data set" from
the Data menu.
B
--
Bruce Ravel ----------------------------------- ravel at phys.washington.edu
Code 6134, Building 3, Room 222
Naval Research Laboratory phone: (1) 202 767 5947
Washington DC 20375, USA fax: (1) 202 767 1697
NRL Synchrotron Radiation Consortium (NRL-SRC)
Beamlines X11a, X11b, X23b
National Synchrotron Light Source
Brookhaven National Laboratory, Upton, NY 11973
My homepage: http://feff.phys.washington.edu/~ravel
EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/
More information about the Ifeffit
mailing list