[Ifeffit] Regarding dopant additions in ATOMS

Bruce Ravel bravel at anl.gov
Thu Aug 2 12:47:29 CDT 2007


Feff only allows 8 kinds of atoms -- the absorber is number 0.  Then
you can have 7 other types of atoms in the calculation.

As for your question about dopants, check out this mailing list post I
wrote several years back:
Question 14 at 
carries on the discussion.

If, after reading those links and the material they point to, you
still have specific questions -- ask away and we'll try to answer.


On Thursday 02 August 2007, Andrew Campos wrote:
> Hi everyone,
> I am having an issue trying to figure out a way to simulate the XANES
> environment using FEFF 8.4 for some catalyst we are working with. What I am
> trying to do is use different structures from  a crystal database which are
> from the Rietveld Structure Refinement method from the XRD patterns. The
> issue I'm having is trying to account for vacancies, which when compiling
> the crystal structure in ATOMS I think I am allowed to have 9 dopants (from
> the ATOMS manual, however it is saying there is an error past five dopants,
> all of which are null, but that is irrelevant I guess)
> " *** Warning at line  13
>       You have exceeded the maximum number of dopants.
>       ATOMS will ignore this and all further dopants.-"
> I'm wondering if there is a better way to account for site occupancies <1,
> or whether this is altogether a bad idea to try and simulate the XANES
> environment in the first place. ATOMS is a great program however I might be
> doing something wrong. I appreciate any insight anyone can give in this!
> Sincerely,
> Andrew Campos

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

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

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