[CP2K-user] [CP2K:18757] True potential energy of the system

Junbo Lu lujunbo15 at gmail.com
Wed May 3 02:09:23 UTC 2023

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,

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