Magnetization calculation in VASP

[subhomoy_gupta]

I have a small question: How is the magnetization calculated during each iteration in the OUTCAR file? Also, how does setting up the MAGMOM parameter help in the calculations? In short, what I want to know is this, how and which of the INPUT parameter tags are used in the calculation of the magnetization value? What does the 'augmentation' below the magnetization line in each iteration mean?

[fabien_tran1]

The magnetization is defined as the difference between the spin-up and spin-down densities. The total integrated value in the unit cell is calculated at each iteration and is the value next to "magnetization" at the line "number of electron" (example of bulk Ni):
number of electron 9.9999995 magnetization 0.6992158

The values at the line "augmentation part" represent only a part of the number of electrons and magnetization and are probably not interesting for normal purposes.

To get the total number of electrons and total magnetic moment for each atom, one needs to set LORBIT to 10 or 11.

The MAGMOM tag can be used to choose the magnetic configuration of the electron density that is used at the start of the calculation. However, the magnetism will of course evolve during the iterations such that the magnetic configuration obtained at the end of the calculation may be different.

There is also NUPDOWN that can be used to set the difference between the number of spin-up and spin-down electrons, but this is only for special purposes.

[subhomoy_gupta]

I have another question following this: The magnetization that I get in the OUTCAR or OSZICAR file, what are their units? Also, I had a doubt regarding how to confirm the magnetization values which I get are correct and match with the literature. I mean for example, I usually refer to the one given in materials project but there it is given as micro-bohr magnetron per formula unit. How do I convert it to total magnetisation in order to see whether it matches with the one on my OSZICAR file or not?

[fabien_tran1]

In papers reporting DFT calculations (or on the Materials Project website), the unit of a magnetic moment is always in Bohr magneton (mu_B, which does not mean micro!). This can be the total value in the unit cell, per formula unit (f.u.) or for one atom. I am not aware of other units that are used for the magnetic moment in DFT papers. The values in OUTCAR and OSZICAR are also in mu_B.