My Community

Hi, dear admin and all
These days, I tried to use vasp to calcultate the magnetic anisotropy for some materials, and encountered some difficulty. Take the bcc Fe (two atoms) as a example, if we select the [001] as the quantisation axis, and we can set the parameters for in plane and out of plane calculatons as follow:
SAXIS=0 0 1
MAGMOM= 0 0 4 0 0 4
and
SAXIS=0 0 1
MAGMOM= 4 0 0 4 0 0
then we can compare the energies of above two cases and obtain the magnetic anisotropy energy. My question is that if we select the [1-10] as the quantisation axis, how to set the MAGMOM tag? For the in plane calculation, I think maybe set as
SAXIS=1 -1 0
MAGMOM= 0 0 4 0 0 4
while for the out plane calculaton, I don't know how to set the MAGMOM.
Any response will be appreciated.
Best regards,
Kaihua

Hi,

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