Dear Martin,
we tested a couple of pseudo libraries with the f frozen, but apart from
La they do not work that well in general. As mentioned by Christopher,
you want the f.
Here are a few tests:
https://www.materialscloud.org/discover/sssp/plot/efficiency/Ho
and if you eg brose the provennce tree for the Ho US pslibrary 1.0
until you get to a PWscf calculation:
https://www.materialscloud.org/explore/sssp/details/f2383960-43b6-4bf6-b080-b49e43c6ce12?nodeType=CALCULATION
you can see that the pseudo tested is
Ho.pbe-spdfn-rrkjus_psl.1.0.0.UPF
I would tend to recommend the Wentzocvitch series, but it's true that
all rare earths are rarely tested. In addition, they have strong
multiconfigurational character, so standard LDA/GGA/GGA+U/HSE
DFT doesn't do that well.
nicola
On 01/10/2018 10:30, Ing. Martin Matas wrote:
Dear experts,
I appreciate that many new ultrasoft pseudopotentials for rare earths by Andrea
Dal Corso have recently appeared on QE homepage. I performed calculations with
a 2-atom primitive cell of metal holmium using
Ho.pbe-spdn-rrkjus_psl.1.0.0.UPF, with both ferromagnetic and antiferromagnetic
starting configurations.
The resulting magnetization is always zero, not depending on calculation
parameters (like starting_magnetization, occupation type and degauss, or energy
cutoffs). However, exactly the same calculations using a norm-conserving
holmium pseudopotential give results with a non-zero magnetization what I
consider correct since holmium at zero temperature is ferromagnetic.
Did anyone test these new ultrasoft pseudopotentials in this way and is there a
way how to get magnetically correct results using them?
Thanks a lot.
Martin Matas
PhD student
University of West Bohemia
Czech Republic
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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
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