On Tuesday 21 August 2007, s440697@stud.uni-goettingen.de wrote:

The second problem is a program break. I modified the entry nclusx=175 to nclusx=500 in the feff84.f to make a xanes-calculation with a 328-Atoms cluster (or maybe later more). The compilation (f77 -o feff84_500 feff84_500.f) finished without messages and i started the calculation with feff84_500 but then the prompt answered with: $ feff84_500 Killed $

I did the same procedure with nclusx=400 and compiled it. With feff84_400 the calculation works... Does anyone know if there is a problem with nclusx=500?

I don't know what the lines from the log file mean. As to the program crashing -- Josh addressed this in his email yesterday. http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2007-August/003236.html B -- Bruce Ravel ---------------------------------------------- bravel@anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/