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

Elias Assmann elias.assmann at gmail.com
Sat Dec 3 15:37:39 CET 2016


On 11/30/2016 05:07 PM, Abderrahmane Reggad wrote:
> How to consider electrons (for example d electrons ) as localized or
> itinerant or half half or it's considered within the calculation?

Sorry, but I do not understand the question.

If this is still about DFT+U and the MT spheres, the key thing to 
understand is what Martin wrote: The spheres are a mathematical 
construct introduced in order to define the basis set.  They have no 
inherent physical meaning.

	Elias



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