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

[Andrii Shyichuk]

Dear Yogesh, 

I assume you are trying to use PSLibrary ultrasoft PPs. 
The one you've listed is spdn, meaning no 4f in valence. 

PSLibrary's lanthanides with 4f (spdfn) require crazy high plane wave
cutoffs. 
As long as you are using +U anyway, I recommend Topsakal's PAWs. 
http://www.mineralscloud.com/resources/repaw/index.shtml
Please see the respective references to get the values of +U.

However, note that they've changed the QE code to use +U on both d and f
shells. 
I'd use these PPs with +U at 4f. 

You can use USPPs for the other atoms, or find other PAWs for them.

Best regards. 
Andrii Shyichuk, University of Wrocław.

W dniu 2020-10-28 05:59, Yogesh Kumar napisał: 

> 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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