I have a question regarding the SAXIS setting.
The a-axis of my crystal is aligned with the x-axis in Cartesian coordinates, and I want to set the initial magnetic moments along the a-axis. According to the manual, there are two equivalent ways to do this:
SAXIS = 0 0 1
MAGMOM = 2 0 0 2 0 0
or
SAXIS = 1 0 0
MAGMOM = 0 0 2 0 0 2
Is my understanding correct that these two setups should produce the same initial magnetic moment direction?
After running the calculations, I used vaspkit 62 (Magnetic Analysis) → 629 (Visualize Magnetic Moment Vector). With the first setup, the magnetic moments are displayed along the a-axis, as expected. However, with the second setup, they appear along the c-axis instead.
Am I misunderstanding how SAXIS and MAGMOM are interpreted, or is this expected behavior?
I have a question regarding the SAXIS setting.
The a-axis of my crystal is aligned with the x-axis in Cartesian coordinates, and I want to set the initial magnetic moments along the a-axis. According to the manual, there are two equivalent ways to do this:
SAXIS = 0 0 1
MAGMOM = 2 0 0 2 0 0
or
SAXIS = 1 0 0
MAGMOM = 0 0 2 0 0 2
Is my understanding correct that these two setups should produce the same initial magnetic moment direction?
After running the calculations, I used vaspkit 62 (Magnetic Analysis) → 629 (Visualize Magnetic Moment Vector). With the first setup, the magnetic moments are displayed along the a-axis, as expected. However, with the second setup, they appear along the c-axis instead.
Am I misunderstanding how SAXIS and MAGMOM are interpreted, or is this expected behavior?