[Ifeffit] how to obtain average vacancy files?

María Elena Montero Cabrera elena.montero at cimav.edu.mx
Tue May 29 23:31:43 CDT 2012

Dear friends,
I am trying to fit with Artemis, not very successfully, a maghemite
structure. The main difficulty seems to be the vacancies in the structure.
My idea, following a recently given Bruce’s advice to a person in this
list, is to obtain “average vacancies” FEFF files and to work with the
fully occupied magnetite structure. I wanted to obtain each file for a
given vacancy configuration in the first coordination sphere and then to
multiply the obtained functions by the weight of each configuration and
summ them all. I had the hope of doing this by using the feff00nn.dat files
that I have used when working with SixPack, some years ago. Surprisingly, I
couldn’t find the Artemis’ corresponding  feff00nn.dat files at any folder.
What can I do?

María Elena

Dra. María Elena Montero Cabrera
Centro de Investigación en Materiales Avanzados (CIMAV)
Miguel de Cervantes 120, Compl. Ind. Chihuahua
Chihuahua CP 31109, Chih. México
Tel (614) 4391123
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20120529/95d9fe64/attachment.html>

More information about the Ifeffit mailing list