[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