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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