changing the axis of the magnetic moment
Posted: Fri Dec 03, 2021 6:01 am
In a collinear magnetic moment calculation for tetragonal cell with in-plane axes (a; b=a) and out-of plane axis (c>a), does the resulting magnetic moment always parallel to the c-axis (001)?
I was reading the SAXIS definition in vasp wiki, and I wonder if this is true.
If yes, suppose I want to model a collinear magnetic state where the moments are oriented along a-axis (100) instead of along the c-axis (001).
I can think of two possible ways:
I was reading the SAXIS definition in vasp wiki, and I wonder if this is true.
If yes, suppose I want to model a collinear magnetic state where the moments are oriented along a-axis (100) instead of along the c-axis (001).
I can think of two possible ways:
- "rotate" the computational cell by swapping the a and c lattice parameters and coordinates (so the longer side is now horizontal instead of vertical). It is possible to use the same MAGMOM, collinear calculation with vasp_std this way, am I correct?
- use vasp_ncl, saxis = (100), and supply three numbers for MAGMOM to run a noncollinear calculation. This adds value in a sense that the resulting magnetic moment vector can be directed along any axis, but I expect this noncollinear calculation to be take longer and more complicated. It may not work with some functionals or some cases where vasp_std can work well. (I don't know this for sure)