[QE-users] occupation=smearing and magnetic moment

[mkondrin]

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