[CP2K-user] [CP2K:19462] Printing Energy of each atom

[Krack Matthias]

Hi José

That is possibly a problem which has been fixed only very recently. I suggest to try the current CP2K trunk (development) version.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of José Maria Arbués <jmarbues at gmail.com>
Date: Friday, 3 November 2023 at 21:05
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19462] Printing Energy of each atom
Hello.

I would like to print each atom's potential energy in a simple ENERGY_FORCE simulation and from what I saw such a thing is possible by adding a section PROPERTIES inside FORCE_EVAL but it just gives me a strange error (input and output files are given below)

I would really appreciate any help regarding my problem.
Kind regards, José Arbués
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