9 Sep
2010
9 Sep
'10
8:03 p.m.
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 http://cars9.uchicago.edu/ifeffit/Doped for more details. If that's not what you're asking, let us know, --Matt