[Wien] How to include the localized d orbitals in the atomic spheres?
pieper
pieper at ifp.tuwien.ac.at
Tue Nov 29 10:18:54 CET 2016
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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