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

SYED ZAIN MEHMOOD szain at phys.qau.edu.pk
Mon Jul 19 17:15:40 CEST 2021


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).
But when I use PAW-PP for Gd (Ga.pbe-dn-kjpaw_psl.1.0.0.UPF) there come-up
a clear sharp peak of density of states for f-orbital of Gd.
What are the possible reasons for this? Is it an issue or am I missing
something?
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