dear feff users, The topic of the CFAVERAGE card has arisen a few times. I (also?) have the problem that FEFF does not give me chi.dat output when using this option. I have FEFF 8.2, downloaded Aug 2002. I attach the feff.inp file. I wish to calculate the first shell Zn K EXAFS from a model of a ZnS nanoparticle resulting from molecular dynamics simulation. FEFF runs happily to completion, creates the chia.bin, but not chi.dat. Although I set CFAVERAGE 2 2 0, I eventually would like to average over all Zn sites. As mentioned by Maurizio Mattesini, FEFF will not run, even with CFAVERAGE card, unless an atomic potential 0 is specified. regards ben -- Dr. B Gilbert Visiting Postdoctoral Researcher Department of Earth and Planetary Sciences University of California - Berkeley 371 McCone Hall CA 94720-4767 +1 510 643-9120 (tel:office) +1 510 643-9980 (fax)
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feff.inp
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