[CP2K:171] NEB output

Teodoro Laino teodor... at gmail.com
Thu Jul 12 12:30:50 UTC 2007

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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