[Wien] bcc case.klist

Elisabeth Magerl elisabeth.magerl at mpq.mpg.de
Thu May 6 17:09:33 CEST 2010


Dear Wien2k users,

I have a problem with understanding the klist-file I get out for a bcc 
structure. I set up a case for a normal 3d tungsten structure, the 
results for the bandstructure are in good agreement with published data 
- so everything works properly.

If I now look at the distribution of the k-points in my initial 
klist-file, I find that they do not resemble the irreducible wedge but 
are buidling up two isolated blocks (I attached a list of the k-points 
and a plot showing the distribution mapped on the xy-plane). It seems 
that the second block is lying outside the first Brillouin zone. Do I 
have to apply a symmetry operation to get it in the right place? I am 
interested in the shape of the energy surface, so I have to get the 
k-points related to each other correctly.

Thank you in advance,
Elisabeth
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