QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sarvesh Agarwal on November 1, 2012, 07:29

Title: k-points
Post by: Sarvesh Agarwal on November 1, 2012, 07:29

hello sir,
           can you please tell me the function of K-points that we take in calculator section and how to take it for any geometry because if i take a lower value it gives wrong results and increasing it it takes too much time to simulate

Title: Re: k-points
Post by: zh on November 1, 2012, 08:57

Please read the paper by Hendrik J. Monkhorst and James D. Pack : Phys. Rev. B 13, 5188–5192 (1976).

Title: Re: k-points
Post by: Sarvesh Agarwal on November 1, 2012, 08:59

thanks sir!!