Juraj, Please post the feff.inp file. You might also send the atoms.inp file. -Matt On Thu, 21 Jul 2005, Juraj Majzlan wrote:
Hello,
I collected As K EXAFS data and created a cluster which could represent the "probable geometry". I have an ATOMS file with coordinates of the atoms in a triclinic unit cell. ATOMS did its thing but FEFF refused to process the data and generated an error: Feff 6L.02 No atoms or overlap cards for unique pot 1 Cannot calculate potentials, etc. Fatal Error: at RDINP
Then I filled the empty space around the cluster with hydrogen atoms on a grid, hoping that FEFF would like it more, but the same error came.
Short of creating a complete structure (of some sort) with the cluster embedded in it, what can I do to make this work?