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graphene:electronic_structure

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Band structure plot

In previous section we optimized the lattice parameter of graphene. In this section we show how to generate the band structure at given high-symmetry directions. We follow the same procedure as in the previous case of the Silicon bulk:

procedure

  1. run 1 SCF to obtain the SCF charges;
  2. fix SCF charges and use a set special high symmetry k-points

To plot the band structure we generated a set of the special k-points heading from K(1/√3,1/3) point to Γ(0,0) ending at M(0,2/3) stored in file C1.kgm.kpts.

graphene/electronic_structure.1267266279.txt.gz · Last modified: 2011/02/18 13:14 (external edit)