<div dir="ltr">Hi,<div> I see this tutorial: <a href="https://www.cp2k.org/howto:static_calculation">howto:static_calculation [CP2K Open Source Molecular Dynamics ]</a>. At the end of this tutorial, there are two energies, and they are a bit different.</div><div> With my best regards,</div><div> Junbo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> 于2023年5月4日周四 16:09写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
at convergence, both energies should be the same.<br>
If it is not, please report your settings.<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Junbo Lu <<a href="mailto:lujunbo15@gmail.com" target="_blank">lujunbo15@gmail.com</a>><br>
Sent: Wednesday, May 3, 2023 4:09 AM<br>
To: cp2k<br>
Subject: [CP2K:18757] True potential energy of the system<br>
<br>
Hello everyone,<br>
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?<br>
With my best regards,<br>
Junbo<br>
<br>
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