[Pw_forum] Problem with nbnd in clusters

[Paolo Giannozzi]

On Nov 21, 2007, at 8:54 , Cyrille Barreteau wrote:

> Maybe I found the second exception due to another very special
> phase of the moon:-) What do I win in this case:-)

you won a nice discussion on DFT. Now you just have to write
the paper :-)

Actually your case is different from the one I was mentioning.
In that particular case, the final state was "self-inconsistent",
i.e. diagonalization of the final potential yielded different
Kohn-Sham states, so it was a 100% guaranteed bug.
In your case, it looks like there are two different, and very
close in energy, self-consistent states

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