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