QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Suresh on December 15, 2009, 07:34

Title: Model-Graphene Nanoribbon
Post by: Suresh on December 15, 2009, 07:34

Hello ATK users,

How we can model Graphene Nanoribbon with moderate k points (For SCF, transmission etc) with reasonable accuracy. what will be minimum k points I should specify to get reasonable accuracy?

Thanks in advance

Title: Re: Model-Graphene Nanoribbon
Post by: zh on December 16, 2009, 02:39

You had better do  a test of convergence with respect to the size of k points. The exact number of k points needed in the calculation depends strongly on the size of system under study, such as the width and length of graphene nanoribbon, and the thickness of vacuum in the supercell.