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

Abderrahmane Reggad jazairdz at gmail.com
Mon Nov 28 18:04:13 CET 2016


Sorry for my question

I realized that the energy cut off determine the valence and the core
states.

The question is now as follows:

Wen we use the maximum values for the Rmt such a way the spheres become
touched. Does that guarantee that the 3d electrons are all inside atomic
spheres?

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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