[Wien] internal change-RKMAX

[Peter Blaha]

> I have a question. Why does the program change the RKMAX  I Choose?
> For instance, I specify Rkmax=7.0 and it uses the 6.51, when calculating
> a cell with 2 atoms. If I specify 9.00 for the same cell it uses  8.7.

The K-vectors have integer coefficients and it simply happens that eg. a
vector   (10 0 0) has a lenght corresponding to RKmax=6.51; but the next
vector (11 0 0) would be larger than 7.0, thus it is not taken.

Regards

                                      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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