[CP2K-user] [CP2K:22005] Re: Geometric optimization -> Single point energy calc: Changing basis and reading in coordinates

[Frederick Stein]

Dear Andreas,
It should definitely work to setup some bash script (run the geometry 
optimization, extract the last geometry using `tail -<number of atoms+2> < 
geometry_history.xyz>`).
I am not entirely sure but the Farming feature could also be worth 
exploring (see https://github.com/cp2k/cp2k/tree/master/tests/FARMING for a 
simple example). It allows you to initialize CP2K once, run the geometry 
optimization and then start a second job with the expensive basis set 
referencing the history file and restarting the wavefunctions from the 
restart file created during the geometry optimization. But I am not sure 
whether it then reads the first or the last geometry. But that is easy to 
find out.
Best,
Frederick

Andreas Döll schrieb am Donnerstag, 18. Dezember 2025 um 19:36:43 UTC+1:

> Dear cp2k community,
>
> I want to do a geometric optimization using a less expensive basis set, 
> then after it is finished run a single point calculation using a more 
> expensive basis set/exchange etc.
>
> How can I in one script finish the optimization and then change basis set 
> and even how do I read in the final coordinates after the optimization? Can 
> this be done in one singular script?
> Should I use the restart file? 
>
> Cheers, 
> Andreas
>

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