ORBITALMAG

[KWH]

The outcar file contains a line "ORBITALMAG= F". When i search the wiki for ORBITALMAG I get no result. How does one include orbital contributions to magnetic moment in a spin polarized calculation?

[manuel_engel1]

Hi,

Thanks for reaching out. The ORBITALMAG tag is indeed undocumented, but it also does not do what you want. In order to incorporate orbital contributions, you can enable spin-orbit coupling via LSORBIT=True, which implies noncollinear spin polarization (LNONCOLLINEAR=True). The orbital contributions can be written to the OUTCAR file via LORBMOM=True. I hope this helps answer your question.

[KWH]

Thank you. How should MAGMOM reflect the presence of orbital angular momentum? Is it just the (assumed) spin moment?

[manuel_engel1]

MAGMOM just sets the initial magnetic moments per atom. I think this is what you mean by assumed spin moment. Keep in mind that with LSORBIT=True, you also need to specify the direction per atom. It will be up to you to find suitable values for the initial magnetic moment. This is important as the final result can depend on this initial choice due to the many local minima in magnetic calculations.

[KWH]

Thank you