[Wien] Energy cutoff

[Peter Blaha]

>         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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