On Monday 09 January 2006 09:42, Mauro Rovezzi wrote:

Hi to all,

Is it correct to use as energy convolution width (in the f1f2 Ifeffit function) the natural widths of atomic levels tabulated by Krause & Oliver (J. Phys. Chem. Ref. Data, Vol. 8, No. 2, 1979)?

That's what hephaestus does if you do not specify some other width. It doesn't seem to be documented correctly in the ifeffit reference manual, but if the width argument to f1f2() is given as a negative number smaller than -0.1, the tabulated natual width is used. That is, f1f2(energy=my.energy, z=29, width=-1) will give you f1 and f2 over some energy range for copper using the natural line width. HTH, B -- Bruce Ravel ---------------------------------------------- bravel@anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/