[Wien] bcc case.klist

[Elisabeth Magerl]

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
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: W_solid.klist
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/d05b48f6/attachment.bat>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: top.gif
Type: image/gif
Size: 16915 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/d05b48f6/attachment.gif>