[Wien] IBZ Problem

Chiung-Yuan Lin cylinwn at gmail.com
Wed Apr 4 02:50:04 CEST 2007


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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