Yb_2 as the "recommended" pseudopotential
Posted: Tue Jan 25, 2022 10:08 am
Hello,
On the VASP [wiki](https://www.vasp.at/wiki/index.php/Avai ... potentials), there is a list of "recommended" VASP .54 PAW PBE potentials. The recommended potential for Yb is `Yb_2`. In VASP .54, there are also `Yb` and `Yb_3` potentials. Yb, like the remaining lanthanoids, is most commonly in the 3+ oxidation state (although it can indeed sometimes exhibit the 2+ oxidation state). Using a `Yb_2` potential for an element that is commonly 3+ seems like it would be problematic. Additionally, the `Yb` potential is not oxidation state-specific.
What is the motivation for highlighting `Yb_2` as recommended given this information?
On the VASP [wiki](https://www.vasp.at/wiki/index.php/Avai ... potentials), there is a list of "recommended" VASP .54 PAW PBE potentials. The recommended potential for Yb is `Yb_2`. In VASP .54, there are also `Yb` and `Yb_3` potentials. Yb, like the remaining lanthanoids, is most commonly in the 3+ oxidation state (although it can indeed sometimes exhibit the 2+ oxidation state). Using a `Yb_2` potential for an element that is commonly 3+ seems like it would be problematic. Additionally, the `Yb` potential is not oxidation state-specific.
What is the motivation for highlighting `Yb_2` as recommended given this information?