[QE-users] Small query about U parameter.

[poonamsharma]

Dear users,
I have one query about the on-site Coulomb interaction parameter apply to
the La system. For La, the electronic configuration is [xe] 6s2 5d1 and in
the research papers, I observed that they mention that the U parameter they
applying on the La 4f shell.
While in the electronic configuration we don't have 4f state also in
pseudopotential the occupancy is something like 5d: 0.9999
and in 4f: 0.0001 (as the pseudopotential mention in the paper)
I am doubtful how this U interaction applies on the  4f.
I'll be very thankful for clarifying this doubt.


Thanks and regards,
Poonam Sharma


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Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
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