NEB calculations - energy ?

Marcella Iannuzzi marci... at
Thu Mar 23 10:17:20 UTC 2017

Hi Mathilde,

Are the end geometries fixed or allowed to change?
If they are allowed to change, this would  explain why the energy also 
changes. The optimisation of the NEB's beads is affected by the NEB's 
Kind regards 

On Wednesday, March 22, 2017 at 2:49:49 PM UTC+1, Mathilde IACHELLA wrote:
> I'm using CP2K since 4 months now and I performed NEB calculations. I 
> wondered that the energy for the initial and final replica are different 
> from the energies of the same structures found by geometric optimizations 
> (with the same pseudopotential, same basis set, same functional ...). The 
> difference is around 0.3 eV (~0.01 a.u.)
> Does someone have an explanation to this ? Is it just because of the 
> convergence/accuracy of the system ? 
> Thank you in advance, 
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