[Ifeffit] Regarding dopant additions in ATOMS

Andrew Campos acampo2 at lsu.edu
Thu Aug 2 12:02:12 CDT 2007

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!


Andrew Campos

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