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

mdsimula...@gmail.com mdsimulationgroup at gmail.com
Fri Aug 12 13:00:35 UTC 2022


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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