Re: [Ifeffit] atoms location in feff.inp

Yes, that is the point, I need to move the central atom from 0,0,0 to change the symmetry. Now everything gonna be more easy. Thanks, euG I am not sure I quite understand the question, but ... The central atom does not need to be at (0,0,0) in the feff.inp file. Atoms puts it there for the convenience of the human reading the feff.inp file, but that is not a requirement. It also does not need to be the first item in the atoms list. HTH, B