NEB calculations - energy ?

Mathilde IACHELLA mathilde... at
Wed Mar 22 13:49:49 UTC 2017

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, 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list