[QE-users] No valence f-electron in Lanthenides Pseudo Potentials

[Yogesh Kumar]

Dear QE experts,

I was trying to calculate PDOS of CePO4 using qe-6.2.1. After completing
all the steps, I found that No file having Ce(4f) contribution was there.
So I looked at Ce PP and found that Ce 4f is not considered in valence
electrons (I am not sure if I am right!). Then I also checked the PP of few
more Lanthanides and found that no 4f electrons are considered in valence
electrons. How can I then calculate Ce 4f contribution in CePO4 or other
compounds having Ce or other lanthanides? Pseudopotentials used by me are
as following:

Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF
O.pbe-n-kjpaw_psl.0.1.UPF
P.pbe-n-kjpaw_psl.0.1.UPF

Thanks and Regards,

Yogesh Kumar
Scientific Officer
BARC, Mumbai
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