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Questions on the definition of the k-point grids for the slab mode in the surface's computations.

From: Hongyi Zhao <hongyi.zhao@gmail.com>
To: forum@abinit.org
Subject: Questions on the definition of the k-point grids for the slab mode in the surface's computations.
Date: Fri, 20 Apr 2007 12:09:12 +0800
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Hi all,

In the tutorial 4 of the abinit, I find the following things: from the
input file t45.in to t48.in, the definition of the k-point grid is as
follows:

-------------
kptopt 1
ngkpt 4 4 1
nshiftk 2
shiftk 0.5 0.0 0.0
0.0 0.5 0.0
-------------

But in the input file t44.in, the definition of the k-point grid is as·
follows:

-------------
kptopt 1
ngkpt 4 4 4
nshiftk 2
shiftk 0.5 0.0 0.5
0.0 0.5 0.5
-------------

Why they use the different ngkpt settings? In addtion, in the
computations for a slab, what's the thumb of rule for the settings of the
k-point grid, I mean, in this case, how can I dertermine the
corresponding ngkpt, nshiftk and shiftk for my slab model?

Thanks in advance.
---
Hongyi Zhao
GnuPG DSA: 0xD108493B

Questions on the definition of the k-point grids for the slab mode in the surface's computations., Hongyi Zhao, 04/20/2007
- <Possible follow-up(s)>
- Re: Questions on the definition of the k-point grids for the slab mode in the surface's computations., paul . boulanger, 04/20/2007
  - Re: [abinit-forum] Re: Questions on the definition of the k-point grids for the slab mode in the surface's computations., Hongyi Zhao, 04/20/2007