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Re: Question about cluster size in Atoms3.0
On Wednesday 24 September 2003 10:33 am, Maurizio Mattesini wrote:
> Here is my input file:
> ------------------------------------
> title name: FeO
> space f m 3 m
> a = 4.2774
> alpha= 90
> rmax = 10.00
> core = Fe
> atom
> Fe 0.00000 0.00000 0.00000 Fe 0.2
> Mg 0.00000 0.00000 0.00000 Mg 0.8
> O 0.50000 0.50000 0.50000 O 1.0
> ------------------------------------
>
> Am I doing something wrong in setting the input file?
> Any comments will be highly appriciated.
Maurizio,
My best advice would be to read up on how Atoms DOES and DOES NOT
handle dopants. The link I suggested to the last guy:
http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2002-July/000092.html
would be a useful one for you to read, as well.
What you are trying do by fractionally occupying the (000) site with
two different atomic species is not something that Atoms 2.5 is
equipped to handle. As I describe in the link above, what you are
trying to do probably won't work as you expect. Most likely, you will
need to consider a different strategy for dealing wth your iron doped
managnese oxide.
You may also find this discussion from the archives of the FEFFUSER
mailing list relevant and helpful:
http://cars9.uchicago.edu/feff/feffusers/msg00151.html
http://cars9.uchicago.edu/feff/feffusers/msg00152.html
http://cars9.uchicago.edu/feff/feffusers/msg00153.html
Let me know if you have any further questions,
B
--
Bruce Ravel ----------------------------------- ravel@phys.washington.edu
Code 6134, Building 3, Room 222
Naval Research Laboratory phone: (1) 202 767 5947
Washington DC 20375, USA fax: (1) 202 767 1697
NRL Synchrotron Radiation Consortium (NRL-SRC)
Beamlines X11a, X11b, X23b
National Synchrotron Light Source
Brookhaven National Laboratory, Upton, NY 11973
My homepage: http://feff.phys.washington.edu/~ravel
EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/