Convergence of Pr-containing materials

[huangj3]

Hi there,

We are having some difficulty with the electronic convergence of Pr-containing materials (Pr = praseodymium). Does anyone have experience with that? We came across the following webpage on the internet (https://www.materialsproject.org/wiki/i ... als_Choice) that explains the effect of f electrons. Pr has an electronic configuration of [Xe] 5s2 5p6 4f3 5d0 6s2. This webpage suggests to select Pr_3 potcar which does not have any convergence problem but I am suspecting that with the 4f electrons frozen it may not reflect the right chemistry associated with the 4f electrons. We have tried different combinations of mixing tags. Any suggestions to improve the convergence?

Thanks a lot,

huangj3

[support_vasp]

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