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

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 -

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

No. And why would you want that? The sphere is an intermediair mathematical construct only. The basis functions cover the entire space, and describe the 3d anywhere, inside and outside the sphere. Stefaan Abderrahmane Reggad schreef op 28 november 2016 18:04:13 CET:

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

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

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

There is some confusion here about types of paramagnetism. If the spin-polarised and non-spin polarised results are the same, it merely means that the spin up and spin down bands are at equal energies. Pt has no unpaired spins so no magnetic moment. It could from the calculation be