RESTART using REFTRAJ

[tobias.l... at gmail.com]

Hi CP2K user,

i have traced the point which is not working when i try to restart my 
simulations. With the FIRST_SNAPSHOT directive CP2K loads the right 
timestep of the reference trajectory. But the calculation of the 
Wannier-Centers doesnt work at all. The Coordinates in the Wannier-file 
differ from the ones calculated in one CP2K-Run after the checkpointing 
timestep. In my appended Wannier-files the respective checkpoint is between 
timestep 27 and 28. First and second Run input-files are appended too.

Has anyone ideas how to restart a calculation of Wannier-centers correctly?




 

> Hi all,
>
> the suggestion of Huan works. Restarting the simulation writes the 
> Wannier-files as desired, 
>  
>
Run 1: timestep 1-50
> Run 2: timestep 51-10
>  
>
but i have to add the FIRST_SNAPSHOT directive to get the appropriate 
> result. 
>
 

> The final target is to calculate raman-spectra with the trajectories using 
> the software TRAVIS interacting with CP2K. I calculated the same trajectory 
> with a single CP2K-run and with a two step restarted CP2K-run. And 
> everytime when TRAVIS analyses a trajectory of the single CP2K-run the 
> recieved raman-spectrum looks like expected. But once analysing a 
> trajectory of the restarted two step CP2K-run the spectrum differs from the 
> other one in an inacceptable way.
>
> Has anyone experiences with restarting CP2K calculations and calculating 
> raman-spectra with the TRAVIS-CP2K-combination?
>

Hope to get another time help! 

Regards,
Tobias

 

 

 
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