[CP2K:171] NEB output

[monica]

I was talking about the output of one of the replicas.


Teodoro Laino wrote:
> On 12 Jul 2007, at 14:26, monica wrote:
>
> >
> > Hi,
> >
> > I would like to ask about the output of the NEB calculation.
> > In the output, of each replica, several SCF convergence cycles are
> There are many output files (as many as the number of parallel
> replica you're using) in a NEB calculations.. Which one are you
> talking about?
>
> teo
> > printed. The number of those SCF cycles is larger than number of
> > geometry opimization steps printed in the corresponding *.xyz file.
> > For example, for 5 geometry opitmization steps (printed in the *.xyz
> > file) I could find 22 SCF convergence cycles.
> > I would like to know to what stages of calculation those SCF
> > convergence cycles refer to.
> >
> > Thank you in advance,
> > Monica
> >
> >
> > >