...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de
Haricharan Padmanabhan [hari00...@gmail.com]
Envoyé : mardi 21 octobre 2014 10:43
À : pw_forum@pwscf.org
Objet : [Pw_forum] Convergence of Magnetization in Graphene Monovacancy
Supercell
Dear Quantum ESPRESSO users,
I am attempting to estimate
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
Dear Quantum ESPRESSO users,
I am attempting to estimate the value of the magnetism in Graphene with a
mono-vacancy, using supercells of different sizes.
Some background -
- One would expect (from literature) the magnetism to converge to around
1.5 bohr magnetons (uB) as the supercell size is
