[Ifeffit] Atoms question

Bruce Ravel bravel at anl.gov
Fri Sep 7 11:51:44 CDT 2007

On Friday 07 September 2007, Saraiya, Neeraj M. wrote:
> Hi Bruce,
>      I am somewhat of a first time user of the Ifeffit software package
> and had a question regarding the Atoms package.  I am trying to input
> x,y,z coordinates for a crystal structure and I realized that the
> coordinates are the same for two different elements - i.e. two elements
> that can interchange with each other in the structure.  How can I
> account for the differing ratios of occupancy between the two elements?
> Thanks in advance for addressing this question.
> Best,
> Neeraj


This is a common question, so I am taking the liberty of CCing my
answer to the mailing list.

Look at the last question ("How do I handle doped materials? Why
doesn't Atoms handle doped materials?") on this FAQ page:


If you still have questions after reading that, go ahead and post your
questions on the mailing list and we'll see what we can do about
answering them.


 Bruce Ravel  ---------------------------------------------- bravel at anl.gov

 Molecular Environmental Science Group, Building 203, Room E-165
 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007

 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/

More information about the Ifeffit mailing list