[Ifeffit] Atoms question

[Bruce Ravel]

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


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:

  http://cars9.uchicago.edu/iffwiki/FAQ/FeffitModeling

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.

B


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

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