QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sam Rice on September 25, 2017, 20:49

Title: InSe K point
Post by: Sam Rice on September 25, 2017, 20:49

Dear all,
I tried to create 3*3 InSe nanosheet(unitcell is attached ), but when I put the structure for relaxation, I need a lot of time (more than 8hours),  I changed K and  I realized that the main reason is K(reduced until 5 hours), but unfortunately I could not find the suitable k for this structure.please help me, I attached my structure

Title: Re: InSe K point
Post by: Ulrik G. Vej-Hansen on September 26, 2017, 09:18

The only way to figure out how many k-points you need is to test how the properties, which you are of interest to you, converge with respect to k-points.