QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: arpit on May 3, 2011, 08:23

Title: about silicene
Post by: arpit on May 3, 2011, 08:23

Dear sir,
I want to know that for silicene ,what values of k-point are suitable.

Title: Re: about silicene
Post by: zh on May 4, 2011, 14:55

Usually, one had better do a convergence test calculation for the setup of k-mesh and mesh cut-off. 

You may refer to the setup of silicene in the following paper:
Journal of The Electrochemical Society, 158 (2) H107-H110 (2011)
In this paper, the authors used a 40x40x1 k-mesh for the calculation of bulk silicene.

Title: Re: about silicene
Post by: arpit on May 7, 2011, 08:37

Thank you for your response sir...
 but sir can you plz tell me how can we perform convergence test calculation for the setup of k-mesh and mesh cut-off..............

Title: Re: about silicene
Post by: zh on May 7, 2011, 12:22

Carry out the total energy calculation of a system with different k-mesh to see the change of total energy as function of a k-mesh.
The similar way is applied on the mesh cut-off.