hi Guvenc: assuming that you are interested in the Co edge of a Co atom substituted for Zn in the ZnO structure you can do it as follows. First, you start with an atoms.inp file for ZnO. Generate the cluster at the radius of interest to you and then edit the resulting feff.inp file to replace the central Zn atom with a Co. You will need to change the line above the list of atoms and positions which identifies the atoms with potential "0" from Zn to Co (make sure you change the atomic number too. once you have done this, you can simply run FEFF to get the paths for a single Co atom embedded in ZnO. hope this helps. Carlo On Thu, 12 Feb 2009, Guvenc Akgul (gakgul) wrote:

dear all I want to figure out and plot theorical Co doped ZnO using FEFF8. how can I do it? thanks guven

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