[Ifeffit] atoms input file

Matt Newville newville at cars.uchicago.edu
Thu Sep 9 15:03:00 CDT 2010

Hi Mohamed,

I'm not certain I understand what you're trying to do, but to add a
"dopant" or partial occupancy of an atom at a particular lattice site,
run atoms on the "pure" structure (UO2) and then replace some of the
"solvant" (U) with the "solute" (Ce) in the feff.inp.  See


for more details.  If that's not what you're asking, let us know,


More information about the Ifeffit mailing list