Dear Jianxin,

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The direction chosen in initso is with respect to the lattice vectors (not to
cartesian coordinates).
For a cubic system, it does not really matter but it is not true in general !
For instance, if you have a tetragonal system, the magnetization along 111 does
not mean that the cartesian vector is 111.
The cartesian basis xyz is something that we define and there exists an
infinite number of ways of defining it. On the contrary, the crystallographic
system is fixed once the atomic positions are known. Hence, it would make sense
to say that "the magnetization is along the c-axis" while saying "along z" does
not really mean anything.
Best regards,
Leandro
________________________________
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Zhu, Jianxin
<jx...@lanl.gov>
Sent: Friday, April 6, 2018 10:15:45 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Magnetization axis, SOC, and rotation
Dear Leandro and Peter,
Thanks for bringing this question up.
Do I understand correctly that the direction like (001) in initso_lapw is
defined with respect to the Cartesian coordinate?
As such, when we say (001), it really means the magnetic moment axis is along
the z-axis, rather than the primitive Bravais vectors or conventional unit
cell vectors.
Thanks,
Jianxin
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Leandro
Salemi <leandro.sal...@physics.uu.se>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Date: Friday, April 6, 2018 at 8:35 AM
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Magnetization axis, SOC, and rotation
Dear Professor Blaha,
Thank you very much for your answer.
I've looked and those angles are given in the case.scfso (2nd line) !
Best regards,
Leandro

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