t for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
*Date: *Friday, April 6, 2018 at 5:05 PM
*To: *A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
*Subject: *Re: [Wien] Magnetization axis, SOC, and rotation
Dear Jianxin,
The direction chosen in initso is with respec
e: Friday, April 6, 2018 at 5:05 PM
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Magnetization axis, SOC, and rotation
Dear Jianxin,
The direction chosen in initso is with respect to the lattice vectors (not to
cartesian coordinates).
For
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, whe
day, 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
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
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
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
7 matches
Mail list logo
