How to treat f electrons as valence?

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Locked
Message
Author
amin
Newbie
Newbie
Posts: 1
Joined: Mon Aug 27, 2018 3:55 pm
License Nr.: 5-3085

How to treat f electrons as valence?

#1 Post by 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,

Amin

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

Re: How to treat f electrons as valence?

#2 Post by 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)

Locked