[QE-users] occupation=smearing and magnetic moment

[Evgeny Permyakov]

Interesting. With degauss = 1.0e-2 I get zero magnetisation, with degauss =
3.1e-3 I get 0.5 Bohr magnetisation. That's a quite small value, IMHO. Is
it normal?

On Thu, 15 Apr 2021 at 14:41, mkondrin <mkondrin at hppi.troitsk.ru> wrote:

> On 15.04.2021 15:23, Evgeny Permyakov wrote:
> > Dear QE users! I found that the calculated magnetic moment of the minimal
> > cell of LaFe4P12  depends on whether I use occupations=smearing,
> > specifically I get magnetisation about 2.7 Bohr/cell for
> occupations=fixed
> > and zero magnetisation for occupations=smearing. Is it normal? Why does
> it
> > even happen? What result is the more 'correct' one?
> >
> > The system is suspected to be a Pauli paramagnet, does this fact mess
> > somehow the calculation and how should I approach modeling it?
> >
> > I added the minimal input file to reproduce the behaviour.
> >
> >
> >
> > _______________________________________________
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> Hi, Evgeny!
>
> This can happen if you choose large smearing parameter. So the smearing
> is larger than the energy splitting induced by magnetization. Try to
> decrease degauss value.
>
> Yours,
> M. V. Kondrin
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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