how to setup the k-points path in a supercell model for the band structure calculation?

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oxylum · #1 Post by **oxylum** » 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

chenweiguang · #2 Post by **chenweiguang** » Mon Oct 20, 2008 10:19 am

I have a some question about it