[Wien] bcc case.klist

[Peter Blaha]

As mentioned before, for centered lattices the k-mesh is generated in the
"primitive cell", symmetry is applied to reduce this mesh, and than it is
transfered into carthesian coordinates. In this step, it happens that some
k-points are given outside the first BZ. This does not influence any results.

  > interested in the shape of the energy surface,

You mean the fermi surface ??
Consider xcrysden for 3d-plots or the fsgen program for 2d cuts.

Elisabeth Magerl schrieb:
> 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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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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