[QE-users] Issue on LDA+U test calculation on Gd

[Nicola Marzari]

>> I would try to use the recommended pseudo from the SSSP library. For
>> Gd, the recommended pseudo is from the Wentzcovitch library. I do not
>> know if f electrons are included, though, one has to check.

It's here:
https://www.materialscloud.org/discover/sssp/plot/efficiency/Gd

Z=18, so with the f explicitly included (5s2, 5p6, 4f7 5d1 6s2)
(Z=28 would also have 4d10)

			nic


-- 
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project