how to setup the k-points path in a supercell model for the band structure calculation?
Posted: Thu Apr 26, 2007 4:42 am
Dear all:
I want to calculate the band structure using a supercell lattice 1ax1bx2c (a=b) with the hexagonal system.
For the primitive lattice, i.e. 1ax1bx1c, the k-points path is set in the following way Z-A-M-G-Z-R-X.
My question is how to set those high-symmetry kpoints within a supercell lattice, 1ax1bx2c.
Thanks for your answer in advance!
Huub
I want to calculate the band structure using a supercell lattice 1ax1bx2c (a=b) with the hexagonal system.
For the primitive lattice, i.e. 1ax1bx1c, the k-points path is set in the following way Z-A-M-G-Z-R-X.
My question is how to set those high-symmetry kpoints within a supercell lattice, 1ax1bx2c.
Thanks for your answer in advance!
Huub