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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