[CP2K-user] Retarting a NEB Calculation

Marcella Iannuzzi marci... at gmail.com
Wed Jul 22 08:04:32 UTC 2020

Dear Gerard, 

It should be straightforward to restart the NEB calculation using the 
EXT_RESTART section. 
Just set RESTART_BAND true. 
In the main output you should be able to find the information about the 

The convergence of the BAND to the MEP can be also verified from the 
behaviour of the total energy of the band.
This is written in the main output. 
Problems in the convergence might be due to the not optimal distribution of 
the beads of the BAND. 
You have 6 beads, including the 2 end points and the TS. This means that 
between one end point and the TS there are 2 beads, while on the other side 
only one. 
The distribution is not optimal. 

Kind regards

On Tuesday, July 14, 2020 at 4:23:15 PM UTC+2, Gerard pareras niell wrote:
> Dear CP2K colleagues,
> I have been running a NEB calculation for some days and the job is never 
> ending, even though the energy on the TS is not changing that much.
> Due to some specifications of the HPC I am using I was running the job 
> just for 24h and then restarting it again.
> As the calculation kept going all time never ending, I decided to plot the 
> energies of the highest point (TS) when I realised that the energy is 
> following the same pattern.
> Please find attached below the plot. 
> In the plot I can see that every time I restart the job there is a high 
> pick of energy and then starts to decrease, however when I restart the job 
> again it does the same. 
> Is the restarting process working differently for the NEB calculations? I 
> believed it was as easy as using the restarting file xx-1.restart
> Please find attached below also my inputs outputs and restart file. 
> Thank you.
> Best regards,
> Gerard
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