[Wien] increase of number of k-points

[Peter Blaha]

> When we study an elongated cell we have one k-point in z direction, and
> this is a qualitatively poor situation. I believe that there may be a case
> when the convergency in Nkx and Nky is achieved, while that in Nkz is not
> due to this atomic character of eigen values. Increase of Nkz makes an
> increase in Nkx and Nky, and Nkz=2 gives even not 8 times increase, but 13
> times in my case or more. Is it possible to increase Nkz independently?

Before running kgen change the c-lattice parameter in case.struct. The
number of x,y and z intervalls is inverse to tha respective lattice
parameters.

However, usually an "equidistant mesh" (in terms of distance 2 pi/a) is
the best choice.

                                      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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