Symmetry for magnetic calculation #5780
kluophysics
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I recently tried a system with STRU file
In INPUT I have collinear calculation
The ending magnetic moments are
The magnetic moments of each species are not identical but somewhat close. In contrast, I checked against VASP and QE. Each code (QE and VASP) gives the same magnetic moments for Mn atom and Cr atom (as well as S atom in this case), respectively. Why is it so since symmetry is imposed?
A side note is that the magnetic moments are different from those obtained in VASP and QE. For record,
QE xml output has
VASP give closer moments, though different from QE and I suspect the pseudopotentials are really different. For QE, I used ONCV of PBE type while the PAW is quite unique. So VASP is not directly comparable, out of the game. For QE and Abacus, both used the same ONCV pseudopotentials and PBE xc functionals, they differ by 0.8 for Mn and 0.4 for Cr. I used DZP basis set and 100 Ry energy cutoff. Hope someone could give me some insight and that would be greatly appreciated!
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