The ABINIT Users Mailing List ( CLOSED )

[Chol-Jun Yu <yucj@ghi.rwth-aachen.de>]

Dear Xiao Deng,

I am sure that you were wrong with x point. I think your figure for BZ of FCC 
crystal can be confused. So I would like to send more clear figure. Please 
enjoy it.

I recommend you the following points,

0.0   0.0    0.0    # Gamma point
0.5   0.0    0.0    # X point
0.5   0.25  0.0    # W point
0.25 0.25  0.25  # L point
0.0   0.0    0.0     # Gamma point

With kind regards,

Yu.

On Thursday, 2. November 2006 02:19, Xiao Deng 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

-- 
Yu Chol Jun
Natural Science Center(NSC)
Kim Il Sung University, Pyongyang, DPR Korea

Computational Materials Engineering(CME)
Center for Computational Engineering Science(CCES)
Institute of Mineral Engineering(GHI)
RWTH Aachen
Mauerstrasse 5
D-52064 Aachen, Germany
Tel: ++49 241 80 94969
Fax: ++49 241 80 92271
e-mail: yucj@ghi.rwth-aachen.de
homepage: http://www.ghi.rwth-aachen.de/www/

Attachment: fcc-BZ.jpg
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