[Wien] IBZ Problem

[Peter Blaha]

Your figure is wrong. The k-points are given in hex. coordinates, where 
a* and b* span an angle of 60 degrees.

Chiung-Yuan Lin schrieb:
> Dear all,
>  I am calculating a 2D hexagonal lattice, and generate a klist (using
> kgen) as follows:
> 
>         1    0    0    0   14  1.0 -7.0  1.5       400 k, div: ( 14 14  1)
>         2    0    1    0   14  6.0
>         3    0    2    0   14  6.0
>         4    0    3    0   14  6.0
>         5    0    4    0   14  6.0
>         6    0    5    0   14  6.0
>         7    0    6    0   14  6.0
>         8    0    7    0   14  3.0
>         9    1    1    0   14  6.0
>        10    1    2    0   14 12.0
>        11    1    3    0   14 12.0
>        12    1    4    0   14 12.0
>        13    1    5    0   14 12.0
>        14    1    6    0   14 12.0
>        15    2    2    0   14  6.0
>        16    2    3    0   14 12.0
>        17    2    4    0   14 12.0
>        18    2    5    0   14 12.0
>        19    2    6    0   14  6.0
>        20    3    3    0   14  6.0
>        21    3    4    0   14 12.0
>        22    3    5    0   14 12.0
>        23    4    4    0   14  6.0
>        24    4    5    0   14  6.0
> END
> 
> I plot the those k points (blue), as well as the reciprocal lattice
> points (green) and the 1st Brillouin zone corners (red) in the
> attached file ibz.jpg. The area formed by the klist k points (blue)
> doesn't look like the IBZ at all. For example, some points seem to be
> related by reflection symmetry. can someone point out what's wrong
> with it? Or do I have a wrong idea about IBZ?
> 
> Thanks,
> Chiung-Yuan
> 
> ------------------------------------------------------------------------
> 
> 
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> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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