[CP2K-user] [CP2K:18767] True potential energy of the system

[Junbo Lu]

Hi,
  I see this tutorial: howto:static_calculation [CP2K Open Source Molecular
Dynamics ] <https://www.cp2k.org/howto:static_calculation>. At the end of
this tutorial, there are two energies, and they are a bit different.
  With my best regards,
  Junbo

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

> 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
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com<mailto:
> cp2k+unsubscribe at googlegroups.com>.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/155f0506-7479-4717-b78a-b9990ead0233n%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/155f0506-7479-4717-b78a-b9990ead0233n%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>
> --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit
> https://groups.google.com/d/topic/cp2k/IyQx1HASCLE/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/ZR0P278MB07593FAAD4FC58210732C6DD9F6D9%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CABo9sDCHpvp1xs8NhyDkjxj3vvCmKa9xkMc4te3RqmyUZm%2B2%2BA%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230505/f0a71db2/attachment.htm>