[Pw_forum] Convergence of Magnetization in Graphene Monovacancy Supercell

[Lorenzo Paulatto]

On 10/21/2014 10:43 AM, Haricharan Padmanabhan wrote:
> Clearly, the flat bands at the Fermi level are causing trouble 
> depending on whether they've been bumped slightly above or below the 
> Fermi level, due to inadequate k-point sampling in different 
> calculations. How can I fix this problem? Will doing a manual k-point 
> sampling help?

Are you increasing the inter-layer space in the larger cell? I cannot 
tell from the tiny bit of input file you provide.

If you do, don't. Too much vacuum space makes the calculation difficult 
to converge and you may even get electrons in the vacuum. About 6 or 7 
Angstroms of vacuum is enough.

best regards


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
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