[Wien] thanks!

[Bertoni Giovanni]

 Thanks Peter fo the suggestions!(and thank you Torsten too...)
 now it is clear.
 
 I think if I modify case.klist by hand it would be inconsistent with
case.kgen
 so i cannot use TETRA... so I will try increasing x and y just only
before x kgen.

 In the case I use GAUSS or ROOT or TEMP I need the list of k-points? or
they use an internal sampling?
 Thank you.
 bye.
   

Peter Blaha a écrit :
> 
> > 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
> --------------------------------------------------------------------------
> 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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