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

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.”

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