[CP2K-user] [CP2K:16467] MnO triclinic : SCF and optimization

[Victor Volkov]

Good day.
I am learning to optimize structure of triclinic MnO.

The initial is by the MnO_mp-19006_computed.cif
which allows sorting 
two Manganese cations and two Oxygen anion 
per cell (yellow circled ions in the image)
to have 10 unpaired spins.

After a month of computations for these 4 ions,
it seems,
the SCF and optimizations
go from "not great" to worse.

Would be possible that the "common" theory level
is no longer adequate for such electronic set?

May be, it would be better to adopt multiple unit cell?
Thank you for your attention.

Victor


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