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

[Peter Blaha]

> 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?

If you use a unit cell of eg. 20. 20. 5. bohr, the k-mesh will
automatically have kx,ky=0, but a finer kz. Eventually cjange just
before   x kgen    the dimensions to 200,200,5 and you get for sure
only kz dispersion. (then change the lattice parameters back.

If you still think you must use "your" k-mesh, you can do it (but do not
use TETRA in case.in2). The weight is simply a number telling how often
this point appears in the BZ. Eg. Gamma=1, (0,0,z)=2 (in tetragonal symmetry,
since there is a equivalent z and -z). At the BZ-border you have to reduce
the weight, since a particular point may belong to 2 (or more cells!!).

                                      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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