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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
