[QE-users] Magnetism of holmium

[Lorenzo Paulatto]

I've recently been using the spdf pseudopotentials for Ce and Gd from the
pslibrary. I can say that:
1. They require a monster cutoff (200 Ry for Ce, and 100 for Gd)
2. They require +U, especially Ce
3. Results were quite good

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On Mon, 1 Oct 2018, 18:28 Nicola Marzari, <nicola.marzari at epfl.ch> wrote:

>
>
> 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
> >
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
>
> --
> ----------------------------------------------------------------------
> 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
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181001/e4125445/attachment.html>