[QE-users] f-orbital of Rare-Earth elements in USPP

[Paolo Giannozzi]

On Mon, Jul 19, 2021 at 5:16 PM SYED ZAIN MEHMOOD <szain at phys.qau.edu.pk>
wrote:

I was calculating PDOS for a material including Gd atom doping using
> ultrasoft-pseudopotentials (USPP).
> I observed there is no f-orbital file for Gd when I used USPP
> (Gd.pbe-spdn-rrkjus_psl.1.0.0.UPF).
>

for rare earths there are PPs with f electrons in the valence and PPs with
f electrons in the core, depending upon what you want to do. The one you
mention here has f electrons in the core.

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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