[CP2K:171] NEB output
monic... at phys.chem.ethz.ch
Thu Jul 12 13:26:49 UTC 2007
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?
> > 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
> > >
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