Author Topic: about silicene  (Read 4086 times)

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Offline arpit

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about silicene
« on: May 3, 2011, 08:23 »
Dear sir,
I want to know that for silicene ,what values of k-point are suitable.

Offline zh

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Re: about silicene
« Reply #1 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.

Offline arpit

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Re: about silicene
« Reply #2 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..............

Offline zh

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Re: about silicene
« Reply #3 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.