On 15.04.2021 20:01, Evgeny Permyakov wrote:
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?
degauss value is equal to 1.0e-2 Ry == 0.01*13.6*1000*11.6 = 1500 K. Not so small value if compared
to typical Curie temperature of strong ferromagnets (Fe, Ni). However, DFT usually overestimates
magnetic ordering (the figures are order of magnitude larger). So, I believe you should further
decrease degauss value to achieve correspondence with the "true" value obtained during
"fixed" calculations.
On Thu, 15 Apr 2021 at 14:41, mkondrin <mkond...@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
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
