[Wien] Best RKmax

[Peter Blaha]

Yes, you can increase RKmax as far as you want.

The question is:  why would one want to do that ?

On 03/06/2015 10:10 AM, Hannan.Sadek at uv.es wrote:
> Hello
>
> I'm using the last version of WIEN2k. And it is explained in the user
> guide that the best value of RKmax can be obtained by starting from the
> recommended minimal value and then increasing it in steps of eg. 0.5
> until we get the point at which the energy start to increase again as a
> function of the used RKmax values. Also we have to note that the value
> of RKmax cannot be set arbitrarily large and can't be lager than 11. So
> my question is if I reached this value(Rkmax=11) and still don't have
> the expected behavior of the energy(the energy doesn't start to increase
> again)? can I use values larger than 11 in that case?
>
> Best regards
> Hannan
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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