I am performing band structure calculations for bilayer graphene using QE codes. I used
X-crysden for the k-point mesh
50 points along each
k-path (gG-K-M-gG). My graphene sheet (
148C) isn't a traditional cell. I used a
2x2x1 supercell. In the band structure I uploaded, Fermi energy is adjusted to
0ev. My workflow is as follows-
First I performed a relaxed calculation of the cell with 148C atoms with AA stacking of both layers having a separation of 1 Ang. Then, I performed the band calculation with an appropriate high symmetry path, after which I plotted the bands. @AbdulMuhaymin
enter code here
Please guide me with the error.
The bands do not meet at the k-point but at some other high symmetry point. Also if we zoom in a little there is a band gap that is clearly inconsistent. Why do we observe such behavior?