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graphene:electronic_structure [2010/02/27 11:24] jelen |
graphene:electronic_structure [2010/02/27 11:25] jelen |
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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: | 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 === | + | === Procedure === |
- | - Ordered List Item | + | - run 1 SCF to obtain the SCF charges; |
- | run 1 SCF to obtain the SCF charges; | + | - fix SCF charges and use a set special high symmetry k-points |
- | fix SCF charges and use a set special high symmetry k-points | + | - run 1 step to get eigenvalue spectra |
+ | - plot ''ek.dat'' file | ||
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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. | 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. |