[CP2K-user] [CP2K:18761] True potential energy of the system

[Jürg Hutter]

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

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Junbo Lu <lujunbo15 at gmail.com>
Sent: Wednesday, May 3, 2023 4:09 AM
To: cp2k
Subject: [CP2K:18757] True potential energy of the system

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

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