[Ifeffit] negative dens...

[s440697 at stud.uni-goettingen.de]

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 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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