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.
La.Fe4.P12.up.inp
Description: chemical/gamess-input
_______________________________________________ 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
