[Wien] k-list: how to modify it?

[Torsten Andersen]

Dear Giovanni,

the "weight" is a symmetry-related number. Wien2k calculates the results 
for the irreducible wedge of the Brillouin zone, and the weight is then 
used to give results for the full Brillouin zone.

The other numbers are integer k_x, k_y, k_z, and a divider that tells 
about the coordinates for each k-point. The divider normalizes the k_x, 
k_y, and k_z to be in the range [0:1].

Was that clear enough? Otherwise, read the code for kgen, and Blöchls paper.

Best regards,
Torsten Andersen.

Bertoni Giovanni wrote:
> Dear users,
> I have to modify the k points for calculating arrays of quantum wires.
> the wires are well separated so the wave-vectors perpendiculare to the
> wire axis are less relevant. I only want a mesh in the direction of the
> wires, but I don't understand how the k-list is built, which are the
> numbers there, particularly the "weight" number.
> How can I build a hand-made k-list, with i.e. kx=0, ky=0, and regular
> mesh in kz ?
> what is the weight I have to put?
> Please tell me...
> Thank you.
> giovanni
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-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/