求助关于VASP计算稀土吸附的赝势的选择

wqYang

求助一下各位大神，在计算中遇到一些问题想请教一下，感谢各位的回复
1.用VASP计算稀土吸附，选用的是冻结了4f轨道的赝势（PBE5.4库），例如4f轨道冻结后对于Ce所选的赝势为Ce_3，外层电子是11个；对于Gd来说，外层电子不应该也是11吗，库中没有找到相应的；对于Yb来说应该是10，库中也没有找到符合的。这是什么原因呢？
2.是否还有其他的赝势，稀土要选用冻结4f轨道应该怎么选择赝势合适呢

yurainingak

vasp WIKI有对应的推荐PAW赝势，可以去看看：https://www.vasp.at/wiki/index.php/Choosing_pseudopotentials
看了一下，Ce 推荐的就是Ce，外层电子是12个，Gd和Yb推荐的是Gd_3 ，和Yb_2

yurainingak

但是wiki里面也说了f元素用DFT很难处理的“f-elements are notoriously hard to describe with DFT due to self-interaction errors in the strongly localized orbitals. Placing some, or all, 4f electrons in the core can rectify this issue, but then the description of magnetism will fail and transferability will suffer. ”
“PAW potentials in which the f states are treated as valence states are available, but these potentials are expected to fail to describe electronic properties when f electrons are localized. In this case, one might treat electronic correlation effects more carefully, e.g., by employing hybrid functionals or introducing on-site Coulomb interaction.”

wqYang

yurainingak 发表于 2025-7-7 11:05
但是wiki里面也说了f元素用DFT很难处理的“f-elements are notoriously hard to describe with DFT due to  ...

感谢老师！我学习一下