[Ifeffit] questions

J. M. An jman at lbl.gov
Mon Oct 27 14:10:59 CST 2003


Dear IFEFFIT helper,

I am a novice of IFEFFIT and would like to ask some questions about 
fitting variables used in the program.
I've been trying to fit my FEFF 8 calculation result to an experimental 
data for a bulk compound CdSe.
Essentially, the fitting variables, S02 and DW factor (the correlated 
Debye model) for the first-shell,
are used for the fit. I can manage to fit quite nicely with those 
variables, but the problem is that I want to use the values
of the resulting fitting variables as input for CdSe quantum dot 
calculations.  

Normally, S02 and Debye keywords in FEFF are global paramaters, not 
restricted to a single shell, so there seems to be
no way that I can put the fitting values obtained from the fit into new 
FEFF calculations.  
I was wondering if someone has experience to use bulk fitting values as 
input in a new FEFF calculation.

Joon
Lawrence Berkeley National Lab



More information about the Ifeffit mailing list