Dear Siesta users, I want to calculate band structure of ZGNR. I calculate it for 1 unitcell ZGNR. The result is correct for 1 unit cell. But I have problem with calculation of band structure for a supercell (containing 3 unit cells). Relaxation of the system has been done before band structure calculation. I attach my code and results. Would you please help me to calculate band structure of supercell correctly.
Sincerely, Maryam Jamaati