[Wien] maybe a simple question to you

[Peter Blaha]

> :GMA  : POTENTIAL AND CHARGE CUT-OFF  15.00 Ry**.5
>         Energy to separate semicore and valencestates:
>  -1.00454.
>
> my question: if RMT = 1.1 and RKMAX = 8, then the
> potential cutoff should be 52.89 Ry, why here show
> 15.00**.5?

Because you changed the input in case.in2 to this value.

If you do not know the meaning and impact of certain input parameters, please
stay with the defaults!!!!
Why would you run your case with RKMAX=8 ??? With such small spheres it
will be expensive anyway.
The potential cutoff should always be larger than the minimum value required
by twice the basisset.

                                      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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