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?

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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