[Wien] Orientation of Atomic orbital Moments

[Hua Wu]

I benefit from the series of helpful discussion
about "Orientation of Atomic Spin Moments".
While I have a question about orbital moment.

If I set the easy magnetization direction along c-axis
in the calculations with spin-orbit coupling, but I get
the orbital moment, e.g., (0, 0.5, -0.5) uB. That is,
besides the c-component, the b-component is also
present. Does it mean the (01-1) instead (001) is 
most probably an easy  magnetization direction ?

thanks in advance --  H. Wu

On Wednesday 02 November 2005 18:39, Robert Laskowski wrote:

> S_z is a z projection of total spin moment, in collinear
> calculations only this quantity is accessible. The direction
> of z matters only when SOC is present, otherwise spins of your
> system can be freely rotated. When SOC is present  you can
> chose the spin coordinate frame in inso file. But notice that
> for collinear calculations always other components of the spin
> (S_x and S_y) are assumed to be zero. In some cases (depends
> on the symmetry) SOC produces non-zero off-diagonal density
> matric, which leads to non zero S_x or S_y, but collinear code
> does not calculate them.
>