[CP2K-user] [CP2K:17812] Re: magnetic systems in cp2k / AiiDA common workflows

Aliaksandr Yakutovich yakutovicha at gmail.com
Wed Oct 5 12:30:25 UTC 2022


Please find more info 
here: https://github.com/aiidateam/aiida-common-workflows/issues/117


On Monday, 3 October 2022 at 15:21:45 UTC+2 Leopold Talirz wrote:

> 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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