[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


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 für Röntgenphysik
Friedrich-Hund-Platz 1
37077 Göttingen
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