I'm not completely sure either without looking into the code.
But from what I remember, the vector (x,y,z) is converted into theta and
phi angles (printed in some scf or outputso file) and this is what is
actually used for rotation.
Regards
On 04/06/2018 01:54 PM, Leandro Salemi wrote:
Dear WIEN2K users and developers,
I have a question regarding the magnetization direction in SOC calculations.
For a general magnetization axis, the Sz component is defined to be
along this axis. But then, along which direction are laying Sx and Sy
( I know that their mean value is zero but I'm interested in matrix
elements for given bands).
Let's take a tetragonal system and call 100 the x-axis, 010 the y-axis
and 001 the z-axis. If one sets the magnetization along the z-axis, then
the Sz component is the one along the 001, right ?
But now, if I set the magnetization axis to be the crystallographic
x-axis, then the Sz component ( psi_up^2 - psi_dn^2 ) is along the
x-axis, i.e. the crystallographic basis is not the same as the basis for
the spin.
But then, what about the x/y axis in the spin-basis ? I would say that
in that case, the z-axis has been rotated along the y axis so that we have
z -> x ( Sz is along the crystallographic x axis)
x -> -z ( Sx is along the crystallographic -z axis)
y -> y ( Sy is along the crystallographic y axis)
If this is correct, then what about a magnetization along the 110
crystallographic axis ?
Is it a rotation of 90° along an axis which is perpendicular to the
z-axis and to the 110 axis ?
Thank you in advance for any answer or hint on this topic,
Best regards,
Leandro
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