True potential energy of the system

[Junbo Lu]

Hello everyone,

  Recently, I train the aimd data by CP2K to generate machine learning force field. These aimd data include potential energy information. But I have a question about the potential energy printed by CP2K output. Since there are two energies in output file: Total energy and Total FORCE_EVAL ( QS ) energy, which one should I use?

  With my best regards,

  Junbo

[Jürg Hutter]

Hi
at convergence, both energies should be the same.
If it is not, please report your settings.

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Junbo Lu <luju...@gmail.com>
Sent: Wednesday, May 3, 2023 4:09 AM
To: cp2k
Subject: [CP2K:18757] True potential energy of the system

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[Junbo Lu]

Hi,

  I see this tutorial: howto:static_calculation [CP2K Open Source Molecular Dynamics ]. At the end of this tutorial, there are two energies, and they are a bit different.

  With my best regards,

  Junbo

Jürg Hutter <hut...@chem.uzh.ch> 于2023年5月4日周四 16:09写道：

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