QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: anantvijay on October 11, 2014, 09:14

Title: About k point sampling
Post by: anantvijay on October 11, 2014, 09:14

Hi people !
                I am trying to find out the band structure for graphene nano ribbon but I don't know about the k sampling .I am trying 1x1x32 but that is not giving accurate results for different widths .The ribbon width I am taking in # of dimers N.(in Armchair graphene nano ribbon ).do I need to change the k sampling for different widths or 1x1xn will do where z is my transport direction i mean length of wire.Please suggest me.
Thank you in advance

Title: Re: About k point sampling
Post by: zh on October 13, 2014, 03:19

In most cases, it is better to do a serials of test calculations for the convergence on the k-mesh size of a specific system. From such test calculations, you may find out the suitable k-mesh size for your system. 

Title: Re: About k point sampling
Post by: ebrahim298 on October 13, 2014, 15:27

you need only 1×1×100 k-points to calculate the bandstructure of graphene nanoribbon (GNR). the system is finite in x and y directions so 1×1 k-points seem to be sufficient in these directions while it is periodic in z direction so 100 k-points can be suitable.