Lorenzo - sure, but why? Wentzcovitch pseudopotential are more accurate,
and they require roughly ~40Ry.
I've tried both set at the beginning, but I could not get reliable
results with the Wentzcovitch (W) ones. The pslibrary one are a big
pain, a constant barely tolerable pain. The W ones are (in my
experience) less of a pain until they work, but sometimes the total
energy went completely off, as if there was some kind of ghost state.
I think there is just no easy way to treat rare earth metals.
nicola
--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers
On Mon, 1 Oct 2018, 18:28 Nicola Marzari, <[email protected]
<mailto:[email protected]>> 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
>
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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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Lorenzo Paulatto - Paris
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