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

[Fecher, Gerhard]

Either the language is wrong or your Question/Conclusion is wrong

I suggest to read and understand -- besides the Wien2k manual --  also some basic textbooks on the subject, for example
          Richard Martin, Electronic structure, Cambridge
          Jürgen Kübler, Theory of itinerant electron magnetism, Oxford
to avoid any misunderstandings.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane Reggad [jazairdz at gmail.com]
Gesendet: Sonntag, 27. November 2016 23:12
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] How to include the localized d orbitals in the atomic spheres?

Dear wien users

The orbital potential in DFT+U and EECE for localized orbitals will be included only inside the atomic spheres .

To include these localized orbitals, we need a value for energy cut off larger than -6 Ry (maybe -2 Ry ).

Is it the only way to include the localized orbitals in the atomic spheres since we can't reduce the Rmt values much.

Best regards



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