[Wien] Energy cutoff

[翠玉 耿]

Dear prof.:
        thanks a lot, I understand it now.

Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:
> In some references it is said that Energy cutoffs of 13
> and 100 Ry are employed for the plane wave basis and star
> functions to describe the wave functions, charge density,
> and potential in the interstitial region, respectively.
> I think Energy cutoff of 13 Ry is Kmax2, but what is Energy
> cutoff of 100 Ry?

No.
These "units are used to characterize PW-pseudopotential calculations.
Remember the free electron gas: E = k**2

Thus the PW cutoff of 13 Ry "corresponds" to our RKMAX.
Suppose our RMT=2.0, than RKMAX=6 coresponds to E=9 Ry, RKMAX=8--> 16 Ry

The charge densty cuttof 100 Ry corresponds to our GMAX = 10.

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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