[CP2K-user] [CP2K:17800] magnetic systems in cp2k / AiiDA common workflows

[Leopold Talirz]

Hi,

I've been looking through the AiiDA common workflows paper [1] and I 
noticed in table 2 of the SI [2] that both the ferromagnetic and the 
antiferromagnetic Fe converged to an incorrect ground state with CP2K for 
"as of yet unknown reasons". 

I reached out to coauthor SashaYakutovich to ask whether this was 
eventually resolved, but it seems like this is not yet the case.

I'd be curious to understand whether someone could help shine some light on 
what may be underlying this issue, as well as potentially some more general 
advice on the applicability of cp2k to magnetic systems (both periodic and 
clusters).

Cheers,
Leopold

P.S. Sasha may be able to provide some more plots / concrete input files as 
further context. 

[1] Common workflows for computing material properties using different 
quantum engines | npj Computational Materials (nature.com) 
<https://www.nature.com/articles/s41524-021-00594-6>
[2] 41524_2021_594_MOESM1_ESM.pdf (springer.com) 
<https://static-content.springer.com/esm/art%3A10.1038%2Fs41524-021-00594-6/MediaObjects/41524_2021_594_MOESM1_ESM.pdf>

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