Dear Bruce and Josh, Many thanks for your help! I have followed Josh's suggestion and increased the limits of the nx and npx parameters to very large values (nx=10^6, npx = 800.000 in path_tot.f90, npx = 100.000 in ff2x_tot.f90), and recompiled.
The npatx parameter was set to 8 already, so I didn't change it. In addition, in order to get enough paths included in the fine structure, I had to increase the np1x parameter from 60.000 to 200.000. I am not quite sure what kind of parameter this is, but by checking the path listing in the xmu.dat file, I find that all important paths up to 8 A are included now. The fine structure looks much more like the experiment now – yay! Unfortunately there are so many paths, that a real EXAFS fitting analysis is impossible. Thanks again & best wishes, Renske -- Dr. Renske M. van der Veen Deutsches Elektronen Synchrotron (DESY) Notkestraße 85, 22607 Hamburg and Max Planck Institute for Biophysical Chemistry Am Faßberg 11, 37077 Göttingen Germany Tel (work): 0551 201 1265 Tel (mobile): 0176 315 05894 http://www.mpibpc.mpg.de/11851537/vanderveen
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