Messages

1

General Questions and Answers / Model-Graphene Nanoribbon

« on: December 15, 2009, 07:34 »

Hello ATK users,

How we can model Graphene Nanoribbon with moderate k points (For SCF, transmission etc) with reasonable accuracy. what will be minimum k points I should specify to get reasonable accuracy?

Thanks in advance

2

Scripts, Tutorials and Applications / How to Import Siesta into ATK

« on: July 16, 2009, 09:21 »

Dear ATK User,

I am interested to do some calculation by interfacing siesta in ATK. But I am unable to interface siesta within ATK. How one can solve this problem? Thanks in advance.

Yours

Suresh

3

General Questions and Answers / Re: Mesh-Cutoff

« on: December 8, 2008, 05:27 »

Dear Anders Blom,

Thank you for proper guidance.

In case of water molecule, with mesh cutoff 30-200 Ry, the energy is calculated. After 90Ry, the Total energy remains constant. But In my example two probe, I have varied the mesh cut-off from 150-400 Ry, But The Total enrgy is not constant. As compared to water molecule, I should get the Total energy constant for some value of Mesh-cutoff. but I am not getting. should I increase the mesh cut-off above 400Ry.

Thanks

4

General Questions and Answers / Mesh-Cutoff

« on: December 7, 2008, 10:38 »

Dear All,

Does the Mesh-cutoff depends on the number of atoms in the Unit cell.

Thanks