How to treat f electrons as valence?

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How to treat f electrons as valence?

Postby amin » Wed Sep 26, 2018 10:01 pm

As the topic suggests, I would like to know how one can treat f electrons as valence? in vasp wiki regarding PPs it states: "Furthermore, PAW potentials in which the f states are treated as valence states are available, but these potentials are not expected to work reliable when the f electrons are localized. "
1. I was not able to find such PP potential for Eu among PPs.
2. If there is not such PP for Eu, does it mean one should try to find an effective U to correct this (as wiki suggests hybrid functionals and LDA+U )? but the role of effective U is to correct on-site coulomb interaction...???
3. The main reason I am asking this is that systems containing rare earth atoms exhibit wrong pDOS plot since the contribution of f electrons appears to be at core state (way below fermi level) that off course make sense because they are treated as core electrons in PP.

I appreciate any hint or suggestion regarding this.

With kind regards,

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Re: How to treat f electrons as valence?

Postby admin » Thu Sep 27, 2018 2:00 pm

you just have to use a PP in which f electrons are valence of course there is such a PP for Eu
(in Eu)
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