The direction of the magnetization with vasp_ncl

[tak10]

Dear VASP users

We are trying to calculate the direction of the magnetization using vasp_ncl, but cannot obtain an expected result.

We are now trying to calculate the magnetization of the material using primitive cell of L10 structure.
Although we got the magnitude of the magnetization as expected, its direction was different from our expectation. In this system, the energy should be lowest when the magnetization is parallel to the c-axis of the material, and highest when it is perpendicular to the c-axis. But the calculated direction was in the direction between parallel and perpendicular to c-axis.
In this calculation, we considered the spin-orbit interaction, and we set ICHARG=0 and ISYM=-1.
We got the same result when we use the Tag MAGMOM to change the initial direction of the magnetization.

On the other hand, we got the expected result when we calculate MAE according to the following web-site.

https://cms.mpi.univie.ac.at/wiki/index ... Anisotropy

In this calculation,too, we used MAGNON and SAXIS.
We think these Tags are important in the calculation described in the first part,but since the obtained direction of the magnetization is different from expectation, we are afraid of making some mistakes about setting their values.

Could anyone point out problems about our approach, please?
The version of our VASP is 5.4.4.

Kind Regards
Tak

[support_vasp]

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