Hello, i have 2 questions. I read in the log1.dat file (from a xanes-calculation, see also attachment) negative dens 10 2 negative dens 20 2 negative dens 30 2 negative dens 40 2 What does this mean? negative dens=negative density ?? Is this a message i have to be worried about? 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? Thanks for your help and time. sincerely yours, Eckhard Bosman --------------------------------- Eckhard Bosman e.bosman@stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut für Röntgenphysik Friedrich-Hund-Platz 1 37077 Göttingen Germany