I want to calculate the magnetic anisotropy energy of the CrI$_3$ monolayer which has 8 atoms per unit cell. I have understood from VASPWIKI that there are two steps:
A standard SCF collinear calculation is used to generate the WAVECAR and CHGCAR files.
A non-collinear calculation by adding these tags:
LSORBIT = .TRUE.,
ICHARG = 11,
LMAXMIX = 4and
I also understand that step 2 must be run three times with:
SAXIS=0 0 1,
SAXIS=0 1 0 and
SAXIS=1 0 0. But I didn't understand how to set the
MAGMOM tag in the second step. Knowing that in the first step I specified
MAGMOM = 2*5.0 6*0.6 because I have 8 atoms (two are magnetic and six are non-magnetic).
Could you please help me in choosing the right setting of the