[QE-users] Best setup for reproduction of magnetic moment

[Evgeny Permyakov]

Context: I'm interested in a series of computations regarding properties of
compounds of the skutterudite family . As a test I tried to run cell
optimization of NaFe4Sb12 which is reported to have magnetisation of about
1.5-1.7  bohr/per Fe. When I tried to run relpbe/pslib calculation with
ultrasoft pseudos and noncolin/spinorb, I got oscillation of about ~0.04 eV
magnitude in SCF procedure. I was not able to achieve convergence playing
with mixing and broadening setup. When I tried colin setup with n-nc
pseudos, I got quick convergence, but resulting magnetic moment is zero.
The system is supposedly half-metal.

The question: What are suggested parameters (requirements for
pseudopotentials, (super)cell size. number of k-points) for electronic
structure calculation of half-metals including heavy atoms?
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