[Ifeffit] EXAFS calculation with large RMAX and NLEG - exceeding path finder limit
van der Veen, Renske
renske.van-der-veen at mpibpc.mpg.de
Thu Sep 4 05:04:13 CDT 2014
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,
Dr. Renske M. van der Veen
Deutsches Elektronen Synchrotron (DESY)
Notkestraße 85, 22607 Hamburg
Max Planck Institute for Biophysical Chemistry
Am Faßberg 11, 37077 Göttingen
Tel (work): 0551 201 1265
Tel (mobile): 0176 315 05894
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