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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

I'm absolutely not sure about hte following but isn't kptbounds
expressed in reduced coordinates ?

regards

PMA

On 11/2/06, Xiao Deng <hydeng2007@gmail.com> wrote:
> Dear abinit user,
>
> Firstly, I really appreciate Masayosh and Yu, and with their help I can deal
> with the equllibrium lattice. Thaks! @_@
>
> My question is about the the example t35.in file of the lesson 3 in the
> abinit tutourial.
>
> In the t35.in file , the kptbounds prarameter is set to
> kptbounds2  0.5  0.0  0.0 # L point
>             0.0  0.0  0.0 # Gamma point
>             0.0  0.5  0.5 # X point
>             1.0  1.0  1.0 # Gamma point in another cell.
> And according to this input file, it works well. However, for a FCC crystal
> unit, its reciprocal lattice is BC and the figure of its first reduced BZ
> and the coordinates of the symmetry points are showed in the attachment
> file. Therefore, I think, accordind to the figure, the kptbounds prarameter
> should be set to
> (0.5 0.5 0.5) # L point
> (0 0 0) # Gamma point
> (0.5 0 0.5) # X point
> (1 1 1) # Gamma point.
> But when I've changed this parameter, the plotted band structure was
> disordered and cannot be distinguished.
>
> What's wrong with me? How to set the kptbounds parameter? Can you give me
> some references? Thanks!
>
> Xiao Deng


--
Pierre-Matthieu Anglade