NEB, transition metal oxide, spin multiplicity

[dfcox]

I am examining reactions of organic C1 fragments on a Cr2O3 surface with the NEB. I have had some difficulties getting the images to converge consistently to the same magnetic ground state in continuation runs, but have been able to reduce the variability by setting the initial magnetic moment of the TM atoms to a high value using the MAGMOM tag.

For some of the reactions where the organic fragments diffuse and couple (with significant changes in the carbon atom hybridization), I get distinctly different magnetic moments between some of the neighboring images that give rise to dramatic apparent variations in energy along the minimum energy path between neighboring images. In some cases, I think I know what the magmom for the different images should be.

Is there a way to set the spin multiplicity (NUPDOWN) separately for each image?

I would appreciate any recommendations people might have for looking at these types of systems.

Dave Cox

[support_vasp]

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