Geometric optimization -> Single point energy calc: Changing basis and reading in coordinates

[Andreas Döll]

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

[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