On Thursday 21 July 2005 09:51, Juraj Majzlan wrote:
thank you for the fast response. According to Norbert's suggestion, I looked in the feff file. The problem seems to be with the potential 1, assigned to As. Removing this line and rewriting all potentials in the list makes feff like the input. However, I don't understand why ATOMS has generated these ipot values. The atoms.inp is below.
Juro, You are seeing a known bug in Atoms that has been discussed before on the mailing list. Here is one example: http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2004-March/000756.html Rooting through the archives, you will find several other times that this has come up. The work around is to make rmax bigger in Atoms. The real soution is for me to stop being so darn lazy and fix the problem. ;-) B -- Bruce Ravel ----------------------------------- bravel@anl.gov -or- ravel@phys.washington.edu *** My cell phone number has changed. Please ask if you need the new number Environmental Research Division, Building 203, Room E-165 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/