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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