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