[CP2K:4662] restarting NEB calculations.

Jörg Saßmannshausen j.sassma... at ucl.ac.uk
Wed Oct 2 22:40:26 CEST 2013


Hi Teo,

thanks for the feedback here. I will try the NEB methods you suggested.

All the best from London

Jörg

On Mittwoch 02 Oktober 2013 Teodoro Laino wrote:
> 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.
> 
> Teo
> 
> 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
> > ROTATE_FRAMES F
> > Was that correct or is that where the problem is?


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Jörg Saßmannshausen
University College London
Department of Chemistry
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