[QE-users] Direction and magnitude of orbital magnetization in wannier90

[Sayantika Bhowal]

Hi All,

I am using Quantum Espresso-Wannier90 interface to compute the orbital
magnetization. I have some confusions regarding the magnitude and direction
of the of the calculated orbital magnetization. It looks like to convert
the orbital magnetization from eV-A^2 to the a.u., the summand is divided
by (27.2*0.529^2)  (http://www.wannier.org/ford/sourcefile/berry.f90.html).
I have the confusion regarding the factor 27.2, should not it be 13.6? Why
is there a factor of 1/2?

Also, in the example 19, the orbital magnetization of Fe has a positive
value if the starting magnetization is set at -1. Does that mean positive
value of mz corresponds to the orbital moment along the -z direction? Is
that also true for the x and y components of  orbital magnetization i.e., a
+ve value implies a moment along -x or -y direction.
Any comment or suggestion will be helpful.
Thanks,

Sayantika Bhowal
Post Doctoral Research Associate
University of Missouri, Columbia, USA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190712/807e0537/attachment.html>