[Wien] How to include the localized d orbitals in the atomic spheres?
Abderrahmane Reggad
jazairdz at gmail.com
Sun Nov 27 23:12:38 CET 2016
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20161127/56061116/attachment.html>
More information about the Wien
mailing list