On Mon, Jul 19, 2021 at 5:16 PM SYED ZAIN MEHMOOD <sz...@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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