[Wien] Set of hard axis

[Torsten Andersen]

Dear Dr. Shiraishi,

since you are doubling your unit cell in one direction, (2. 1. 0) should 
be equivalent in the supercell to (1. 1. 0) in the simple cell.

However, I believe it is the "magnetization direction" you are setting 
(case.inso), not the "hard axis". The "hard axis" should come out when 
you are scanning the magnetization direction (as the highest total 
energy after convergence).

Best regards,
Torsten Andersen.

yasuharu_shiraishi at fujifilm.co.jp wrote:
> Dear Wien-users,
> 
>   I have a question how I can set hard axis of supercell.
> 
>   When I calculate FePt of unit cell, hard axis set as (1. 1. 0).
>   If I calculate FePt of supercell,
>   I wonder that I should set hard axis as (1. 1. 0.) or (2. 1. 0).
>   Which is correct?
> 
>   Best regards.
> 
>   Coordinate of FePt is as follows.
>   Fe (0.0 0.0 0.0)
>   Pt (0.5 0.5 0.5)
> 
>   Coordinate of FePt of supercell is as follows
>   Fe1 (0.0 0.0 0.0)
>   Fe2 (0.0 0.5 0.0)
>   Pt1 (0.5 0.25 0.5)
>   Pt2 (0.5 0.25 0.5)
> 
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/