NPT_F stress tensor calculation

[James]

Hello,

I am trying to train a machine learning interatomic potential on NPT_F trajectory data generated in CP2K. The training is performed on the trajectory positions, energy, forces, and stress.

My question is, what does the stress output from NPT_F in CP2K depend on? Would I be able to take a frame of a trajectory generated from my machine learning interatomic potential, and perform a single point calculation in CP2K, and make a valid comparison between the values of stress given by the two systems? Or does the stress given by CP2K NPT_F depend on other factors like temperature and velocities which may invalidate this comparison?

Thanks

James

[Krack Matthias]

Hi James

 

The stress tensor printed in the CP2K output file does not include any kinetic contributions even during MD runs by contrast to the stress tensor printed to the <project_name>-1.stress file during an MD run for instance. The latter one is not printed (available) during single point calculations.

 

Best

 

Matthias

 

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