[Wien] k-point sampling

L. D. Marks L-marks at northwestern.edu
Tue Jun 29 17:11:06 CEST 2004


The reason I originally asked is because the k-points in CXZ (the
infamous, buggy one) look odd. Following a hint from Peter it looks like
it's the primitive cell being used. In this case the sampling being used
is (for a surface with a shift, 35 total):
         1    2    5    0   10  2.0
         2    4    5    2   10  4.0
         3    6    5    4   10  4.0
         4    8    5    6   10  4.0
         5   10    5    8   10  2.0
         6    6    5    0   10  2.0
         7    8    5    2   10  4.0
         8   10    5    4   10  2.0
         9   10    5    0   10  1.0


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