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June 2012

22 participants
22 discussions

Feff 9.0 CFAVERAGE
by Dreher Marian 05 Jun '12

05 Jun '12

Dear feff community, I'm aware that the issue of CFAVERAGE not creating a xmu.dat output file has already been discussed some years ago for feff 8.2; back then it was suggested to make some changes in the source code and recompile or wait for a newer version of feff in which this bug would be fixed. However, I'm running feff 9.0 and I still seem to have this issue. When using the CFAVERAGE card, no xmu.dat or chi.dat output is being created. Do I still need to manipulate the source code do fix that? Many thanks, Marian. Marian Dreher, Dipl. Chem. PhD Student, Catalytic Process Engineering Group Paul Scherrer Institut General Energy Research (ENE) Laboratory for Bioenergy and Catalysis Office: OLGA/221 CH-5232 Villigen PSI Switzerland Phone: +41 (0)56 310 2937 email: marian.dreher(a)psi.ch

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how to obtain average vacancy files?
by María Elena Montero Cabrera 01 Jun '12

01 Jun '12

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

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