[Wien] simple question about kgen

[翠玉 耿]

Thanks, I get it.

Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:> thank you very much. one more question: there is about 100 atoms/unitcell in my system, after input one k-points in the BZ, it generates 2 k-mesh in the IBZ. Is this possible? I post the klist file here: 1 0 0 0 2 1.0 -7.0 1.5 1 k, div: ( 2 1 1)
> 2 1 0 0 2 1.0

Yes it is possible (although it sounds unlogical). The program uses internally
some "normalizer" and then finds out that you have one short and two long
directions, which leads to these 2 k-points.

If you don't like it, use just one k-point and some broadening method for EF.

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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