[Pw_forum] Convergence of Magnetization in Graphene

[Haricharan Padmanabhan]

Dear Dr. Lorenzo Paulatto and Cyrille Barreteau,

Thank you for your responses.

I've used vacuum space of 7 angstroms for both cases. Changing it does
not modify the results by much.

Cyrille, thank you for that reference, it is relevant and extremely
useful. I understand that convergence requires much larger supercells
like you had mentioned, but I should not be getting such a large
variation in magnetization (0.59 Bohr magnetons to 1.3 Bohr magnetons)
right?

I would be grateful if someone could enlighten me about whether
manually sampling the k-points (as opposed to Mokhorst-Pack grids)
will help resolve issues due to flat bands at the Fermi level.

Thank you, and regards,

Haricharan Padmanabhan
Indian Institute of Technology Madras