[Ifeffit] atoms and the alloys

Bruce Ravel bravel at anl.gov
Sun Nov 13 17:06:14 CST 2005

On Sunday 13 November 2005 16:19, Mauro Rovezzi wrote:
> Hi to all,
> I have noticed that Atoms fails to generate a correct "feff.inp" file
> in the case of alloys. For example, let's take the Ni_xCu_{1-x},
> x=0.5, an fcc substitutional. If I put Ni as central atom and give 0.5
> occupancy on the shared Cu-Ni site (0,0,0.5) the result is a normal Ni
> fcc without Cu.

The only thing Atoms "fails" to do in the case you describe is to
mislead you into thinking that the problem is so simple as you would
like it to be.


(The second link on that page does not get redirected properly at
this time.  Look on this page:
   http://cars9.uchicago.edu/~ravel/talks/course/notes.html )
Scott's and Anatoly's responses with suggestions for dealing with the
dopant problem were chock full of excellent advice.

 Bruce Ravel  ----------------------------------- bravel at anl.gov  -or-
                                                  ravel at phys.washington.edu

 Environmental Research Division, Building 203, Room E-165
 Argonne National Laboratory         phone and voice mail: (1) 630 252 5033
 Argonne IL 60439, USA                                fax: (1) 630 252 9793

 My homepage:    http://cars9.uchicago.edu/~ravel 
 EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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