FEFF: Broadening

[Bruce Ravel <ravel@phys.washington.edu>]

 > On Wed, 05 Jun 2002, Paula <pauhar@chem.gla.ac.uk> said:

 P> Hello feffusers, I am investigating the system,
 P> BaTiO3. Specifically l am looking at the elnes generated by the
 P> xanes card. I would like to introduce broadening into my
 P> calculation as it does not seem to converge, even for very big
 P> clusters. If l increase Eimag for LDOS , (module two) will this be
 P> carried through to the xanes calculation or is there another way
 P> to introduce broadening?  Also, if this is the correct way to
 P> introduce broadening and get the calculation to converge with
 P> smaller clusters, then what would be an appropriate value for
 P> Eimag?

Paula,

You might try making the calculation with no additional broadening and
then use the CORRECTIONS keyword to convolve the final function with a
post facto broadening term.

B


-- 
 Bruce Ravel  ----------------------------------- ravel@phys.washington.edu
 U.S. Naval Research Laboratory, Code 6134          phone: (1) 202 767 5947
 Washington DC 20375, USA                             fax: (1) 202 767 1697

 NRL Synchrotron Radiation Consortium (NRL-SRC)
 Beamlines X11a, X11b, X23b, X24c, U4b
 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/