QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on February 27, 2014, 03:24

Title: k point sampling-reg
Post by: GJK on February 27, 2014, 03:24

Hi,

From your tutorials and suggestions it is clear that we need to find total enegy or transmission spectrum convergence for choosing the k point along C direction.For GNR (1,1,many) with many having multiples of three.If we get total energy convergence between 150 and 180 what k points should be used?

Title: Re: k point sampling-reg
Post by: Umberto Martinez on February 27, 2014, 09:07

150 to save some computational time.

Title: Re: k point sampling-reg
Post by: GJK on March 2, 2014, 17:11

Thank you Mr. Martinez