K Lines
Posted: Fri Mar 09, 2012 9:59 pm
I'm relatively new to using vasp and have a question about determining which K points to follow to determine the band structure. The problem is that my system (~200 atoms) has been fully optimized both ions and cell. The system is basically hexagonal but not prefect since the cell has been optimized. Therefore, should I follow the standard/exact hexagonal K points for gamma - M ? A ? H ? L? Or should I somehow calculate them for my system?
Thanks for any help
Thanks for any help