[CP2K:4633] restarting NEB calculations.

Teodoro Laino teodor... at gmail.com
Thu Sep 26 13:39:56 CEST 2013


On Sep 26, 2013, at 1:31 PM, Jörg Saßmannshausen <j.sassma... at ucl.ac.uk> wrote:

> in the same directory where I done the calculation but alas! it appears it 
> started again from scratch. The file sm-scan3-1_275.restart is the last restart 
> file I got so I assumed it contains all the required information.
the energies that you will get from your NEB  must be identical (up to the SCF convergence) to the one of the frame corresponding to the restart file.
Is this the case?

If not, check the keywords that control aligment.. 
Also, not all information are stored in the restart file. For instance, the DIIS vectors are not. This means that the first steps may be offline regarding the gradients, but the energy of the first point MUST be identical to the one of the frame when restart was written.

> If I cannot restart it that way, and as I am close to the convergence 
> criteria, can I simply use the last frames and use that as a starting point? I 
yes

Teo


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