[Wien] dispersion correction for superheavy elements in Wien2k ?

[Peter Blaha]

I very much doubt that any of the vdW-corrections with atom-specific 
parameters (like dft-d3/4) has parameters for these elements.

On the other hand, the nlvdW-method is not atom specific, but depends 
just on the density. So it should work.
However, most likely very little experience exists and the results are 
probably hard to verify anyway due to lack of experimental results.

Am 31.05.2023 um 21:16 schrieb Ilias Miroslav, doc. RNDr., PhD.:
> Greetings,
> 
> I am wondering how to include dispersion corrections for superheavy 
> elements (up to Z=120) with Wien2k, either via dft-d3, or dft-d3 or 
> the nlvdw module (based on 
> http://www.wien2k.at/reg_user/textbooks/usersguide.pdf 
> <http://www.wien2k.at/reg_user/textbooks/usersguide.pdf> ) ?
> 
> Best, Miro
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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