[CP2K:4661] restarting NEB calculations.

Teodoro Laino teodor... at gmail.com
Wed Oct 2 20:35:01 UTC 2013

USE NEB and not SM method. It's only available a linear interpolation and this is by far not enough.

CI-NEB or IT-NEB should be your choice.

The reason why you see different energies is because of the SM method and the reparameterization (see papers referring to this method)
Basically even if you restart, the initial points are moved along the string. This will never allow you to have identical energies after a restart.

Go back to IT-NEB or CI-NEB and everything will work ok.


On Oct 2, 2013, at 9:44 PM, Jörg Saßmannshausen <j.sassma... at ucl.ac.uk> wrote:

> I did not set the ALIGN_FRAMES keyword and the default is .T. here.
> I am doing a SM band type here and in that section I have set 
> Was that correct or is that where the problem is?

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