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
diamagneti
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 rega
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:
>Sorry for my question
>
>
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 GĂ©nie Physique
Université Ibn Khaldoun - T
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