joshua jason kas
hebhop at u.washington.edu
Tue Aug 21 13:29:07 CDT 2007
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
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?
> 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
> 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
> Thanks for your help and time.
> sincerely yours,
> Eckhard Bosman
> Eckhard Bosman
> e.bosman at stud.uni-goettingen.de
> +49 (0)551-39-14441
> Raum: E0.104
> Institut f?r R?ntgenphysik
> Friedrich-Hund-Platz 1
> 37077 G?ttingen
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