Hi, thanks for your help. I send you the feff.inp and the log1.dat files from 2 xanes-calculations (one calculation with 109 atoms and one with 40 atoms). In both log1.dat files i found the "negative dens..." stuff. Cheers, Eckhard
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
--------------------------------- 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