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

Abderrahmane Reggad Sun, 27 Nov 2016 14:13:16 -0800

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

Answers are at the following link:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15030.html