[Wannier] bands structure of graphene

Hua-Qing Huang huanghq at phys.tsinghua.edu.cn
Sun May 13 05:20:58 CEST 2012

Dear all,
  Recently,I want to calculate MLWF of graphene and I have got the sp2-like and 
pz-like MLWF. However, I found that the band strucutre obtained using MLWF 
interpolation doesn't agree well with the band structure obtained form first-
principles calculation (pwscf). What's worse, there is a gap near the fermi 
level, which should be a Dirac cone.
  I have tried different dis_win_max, dis_froz_max, but still can't solve the 
problem. So could you give me some suggestions?

Huaqing Huang 
Ph.D. candidate 
Group of Condensed Matter Theory 
Department of Physics 
Tsinghua University 
Beijing, 100084 
Tel: 86-10-62772784

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