[Wannier] the MLWFs of graphene

Arash Mostofi a.mostofi at imperial.ac.uk
Fri Jun 29 09:24:36 CEST 2012

Dear Jinyang Xi,

I would suggest that you start with example 10 in the examples directory 
of the Wannier90 distribution. This is the case of graphite. You can 
then modify it for the case of graphene.

I expect that you are looking to find MLWFs corresponding to pz orbitals 
on every atom and sp2 orbitals on *every other* atom (ie, half of the 
atoms). This would give 5 MLWFs for a primitive unit cell of graphene.

Best wishes,


Dr Arash A Mostofi
Departments of Materials and Physics
Deputy Director, CDT on Theory and Simulation of Materials
Imperial College London, London SW7 2AZ, UK
+44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi

On 29/06/2012 06:22, 奚晋扬 wrote:
> Deal all,
> I've just started to use the wannier90 code to calculate the electronic structure of graphene for practice.But I have some problems in MLWFs:
> The number of bands (8) is equal to the number of wannier functions in my test.The initial guess of MLWFs is sp2 hybrids and pz orbitals on each carbon atom. However, I found the final wannier functions' spreads are all very large, about 30 ang, after 500 iteration. I also tried to use"projection='random'", but some MLWFs were still very large. I don't know why. Can you help me? Thank you!
> Best wishes!
> Jinyang Xi
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