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

[pieper]

Look into section 7.3 of the user guide: ORB (Calculate orbital 
potentials)

The very first sentence reads:

orb calculates the orbital dependent potentials, i.e. >>>potentials 
which are nonzero in the atomic
spheres only <<<and depend on the orbital state numbers l, m.

So, in the region between the atomic spheres the potentials arising from 
U or hybrids are set to zero. Not strictly what happens in the material, 
but a way to improve the model significantly and keep the calculation 
viable.


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 28.11.2016 23:21, schrieb Abderrahmane Reggad:
> Thank you Prof Cottenier for your answer
> 
> My question is made according to the following statement:
> 
> " The DFT+U and EECE are applied only inside atomic spheres "
> 
> What does it mean that and how to realize it ?
> 
> Best regards
> 
> --
> 
> Mr:
> A.Reggad                                          
> 
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> 
> Algerie
> 
> 
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