[Ifeffit] log1.dat & program break
s440697 at stud.uni-goettingen.de
s440697 at stud.uni-goettingen.de
Tue Aug 21 10:36:14 CDT 2007
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 at stud.uni-goettingen.de
+49 (0)551-39-14441
Raum: E0.104
Institut für Röntgenphysik
Friedrich-Hund-Platz 1
37077 Göttingen
Germany
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