[CP2K-user] [CP2K:17470] local magnetic moment - how to get?

[Krack Matthias (PSI)]

Hi Frank

You may check for instance the last column of the “Mulliken Population Analysis” printout in the CP2K output file labelled with “Spin moment” (printed only with LSD) to retrieve information about the local atomic magnetic moments.

HTH

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of "mdsimula... at gmail.com" <mdsimulationgroup at gmail.com>
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Date: Friday, 12 August 2022 at 15:00
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17470] local magnetic moment - how to get?

Hello,

In a paper describing calculations on CuO using DFT+U, they mention " with a local magnetic moment of 0.63 µB per Cu atom".  How do I do that in CP2K?

The only mention of magnetic moments I've seen in the documentation:

"""
CP2K_INPUT<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT.html> / FORCE_EVAL<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL.html> / DFT<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / MOMENTS<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS.html>
MAGNETIC {Logical}
Calculate also magnetic moments, only implemented without periodic boundaries
"""

I have a periodic system so any help would be appreciated!

Thanks
Frank
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