[CP2K:173] Re: NEB output

[monica]

But, I would expect, for each geometry, SCF to converge once. Instead,
for 5 geometry opitmization steps there are 22 SCF opitmization steps.



Teodoro Laino wrote:
> Then that one is the output of the SCF calculations (energy+forces)
> for that specific replica..
> Output for updated geometries are appended... so you have the full
> history..
>
> Teo
>
> On 12 Jul 2007, at 15:26, monica wrote:
>
> >
> > 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
> >>>
> >>>
> >>>>
> >
> >
> > >