[Wien] How to include the localized d orbitals in the atomic spheres?

[Laurence Marks]

Huh?! This is not right.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Nov 27, 2016 16:12, "Abderrahmane Reggad" <jazairdz at gmail.com> wrote:

> Dear wien users
>
> The orbital potential in DFT+U and EECE for localized orbitals will be
> included only inside the atomic spheres .
>
> To include these localized orbitals, we need a value for energy cut off
> larger than -6 Ry (maybe -2 Ry ).
>
> Is it the only way to include the localized orbitals in the atomic spheres
> since we can't reduce the Rmt values much.
>
> Best regards
>
>
>
> --
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
>
>
>
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