[Ifeffit] doubts

Carlo Segre segre at iit.edu
Wed Nov 9 22:52:51 CST 2005

On Wed, 9 Nov 2005, Feng Wang wrote:

> Dear Bruce and Scott,
> I am a beginner of IFEFFIT, trying to follow Scott's example. In the ZnO DEMO
> PART 1, everything went well before doing the fit, however when I click the
> green button "Fit", I was told  by the message:
> This parameter uses a name which has special meaning in Ifeffit:
> 	dr
> You must change this parameter name before attempting to fit.
> One common example of this sort is a variable named "dr1", which
> should be changed to something like "dr_1" or "drone".
> Could you or anyone direct me? I would appreciate that.
Dear Feng:

Click to the Interpretation tab and select "Guess, Def, Set" in the 
middle pane.  YOu should see all the variables that are defined.  My guess 
is that you have "dr" instead of something like "delr".  Change the name 
to "delr" and then click on the individual paths and change any occurence 
of "dr" to "delr".

If you are working on Scott's example for ZnO, I am not sure how you got 
"dr" as he uses "delr" in evrything as far as I recall.  In fact, I just 
looked at the tutorial myself and if I follow all the instructions, I get 
the following variables in the "Guess, Def, Set"

note that Scott's instructions are for an older version of Artemis and 
there is not menu entry for loading a FEFF calculation, instead you need 
to Open File, go into the FEFF subdirectory and select "feff.inp". 
Artemis is smart enough to know that this is a calculation and asks how 
many paths to import.

hope this helps,


Carlo U. Segre -- Professor of Physics
Associate Dean for Special Projects, Graduate College
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
Carlo.Segre at iit.edu    http://www.iit.edu/~segre

More information about the Ifeffit mailing list