 Re: NEGF.tran.Kgrid ( No.1 ) |
- Date: 2017/04/26 19:05
- Name: Artem Pulkin
- "Can anyone guide me to find a reliable value for this parameter?"
Larger = better.
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| Re: NEGF.tran.Kgrid ( No.2 ) |
- Date: 2017/04/26 23:29
- Name: mmhs
- Dear Artem Pulkin
But what is the optimum choice for this parameter in 2D nanosheet?
for example "NEGF.tran.Kgrid 30 1" is enough or too large?
Thanks for your reply
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| Re: NEGF.tran.Kgrid ( No.3 ) |
- Date: 2017/04/26 23:52
- Name: T. Ozaki
- Hi,
If your unit cell is narrow along the directions (b- and c-axes) perpendicular
to the transport direction (a-axis) and the bands along those directions are
dispersive, you need to take enough k-points to discretize the Brillouin zone.
Of course a proper choice depends on systems under study, and thereby systematic
benchmark calculations are required to see how quantities you want to calculate
converges as a function of the k-points.
Regards,
TO
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| Re: NEGF.tran.Kgrid ( No.4 ) |
- Date: 2017/04/27 20:29
- Name: Artem Pulkin
- "But what is the optimum choice for this parameter in 2D nanosheet?"
I typically put 400 k-points for publication-quality figures. Sometimes, however, I am interested in high symmetry points only and 3 k-points per unit cell may be enough for me. As prof. Ozaki mentioned, you should adjust every parameter to your particular model and needs. I suggest to start with 20 k-points and double this value until you reach convergence in your I-V curve.
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| Re: NEGF.tran.Kgrid ( No.5 ) |
- Date: 2017/04/28 02:37
- Name: mmhs
- Thanks for your help
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NEGF.tran.Kgrid