[QE-users] NV0 Center - Absolute Magnetization

[Christoph Wolf]

Hi Brendan,

did you check the LDOS for spin up and down; try seeing if you introduce
some spurious magnetization in the case that looks wrong.

I remember a discussion a while back leading to the conclusion that LDA/GGA
are probably not well suited to describe a localized spin. You might have
better luck using a hybrid, e.g.
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.103.186404

HTH!
Chris

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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