Hi Eckhard, For now I will only answer your question about nclusx since I have to investigate the neg dens situation. You are running out of memory when you set nclusx=500. There are two possibilities here. 1. You don't have enough RAM. I think the problem is that feff84.f on the web has some funny defaults that need to be changed. nex is another parameter which gives the number of energy points. I am guessing that it is set to 450 in your version. Set it to 150. This was the default for feff82, and should be the default for feff84. I will change the one on the web as well. 2. Your stacksize is not set to unlimited. To figure out what the stacksize is set to, type ulimit -s If it doesn't return unlimited, type ulimit -s unlimited The above commands are for bash. I think tcsh might use a different command (limit maybe?). For the negative density stuff, could you send your feff.inp file? Cheers, Josh Kas

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 f?r R?ntgenphysik Friedrich-Hund-Platz 1 37077 G?ttingen Germany