[Wien] About special K-point integral

[Peter Blaha]

>       May I use special k-points method to do the
> Brillouin zone integral instead of linear tetragonal
> method in WIEN2K? Where can I find the code to generate
> the special k-points? If I simply put the special
> k-points into the case.klist file in the proper format,
> would it be ok?

You can put any k-mesh you like into case.klist. But do not forget to put
correct weights for you points! And use TEMP or GAUSS as Fermi-method.


                                      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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