[Pw_forum] kpoints.x querry

[Nandan Tandon]

Hi,

I have a question about the kpoints.x program.

I want to generate a uniform k-mesh within the full Brillouin zone for
GaAs. For a 2x2x2 kmesh,
the points are as follows:

    8
    1   0.0000000  0.0000000  0.0000000   1.00
    2  -0.5000000 -0.5000000  0.5000000   4.00
    3   0.5000000  0.5000000  0.5000000   0.00   2
    4   0.0000000  0.0000000  1.0000000   3.00
    5  -0.5000000  0.5000000 -0.5000000   0.00   2
    6  -1.0000000  0.0000000  0.0000000   0.00   4
    7   0.0000000  1.0000000  0.0000000   0.00   4
    8  -0.5000000  0.5000000  0.5000000   0.00   2

My questions:

1. I was wondering why the grid is not symmetric. For instance
corresponding to the 6th point
(-1, 0, 0), how come the (1,0,0) point does not appear in the list?

2. A 4x4x4 grid has points like:

   51  -1.2500000  0.2500000 -0.2500000   0.00   7
   52  -1.5000000  0.0000000  0.0000000   0.00   6

Why do the range of k_x values exceed unity? Also this grid is not
symmetric in the same
way as the 2x2x2 grid is not symmetric.

Regards,

Nandan.

-- 
***********************************************************************************************
Nandan Tandon
Department of Physics,
Worcester Polytechnic Institute,
100 Institute Road,
Worcester, MA
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