[Pw_forum] cp trouble! real one :-)

Paolo Giannozzi giannozz at nest.sns.it
Sat Oct 27 19:30:04 CEST 2007

On Oct 27, 2007, at 9:34 , shangyi wrote:

>  > (hint: look at the electronic charge
>  > printed on output, it is approx. half what it should be).
>  The system I concerned is Si64B, which has 259 electrons.
>  The electron information printed in output is
> "Number of Electron 259, of States 130".

I was referring to single-processor execution with the
two unnecessary cards in the data. In that particular case,
the code doesn't crash but if you look carefully it prints
"charge density in G-space: ..., in R-space: ...."
The two numbers must coincide (and they do) but the
numbers that are printed in the "bad" case is something
like 127.9 instead of 259 as it should be. So no panic,
everything is under control!

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

More information about the users mailing list