[Wien] Set of hard axis
yasuharu_shiraishi at fujifilm.co.jp
yasuharu_shiraishi at fujifilm.co.jp
Thu Oct 27 05:00:42 CEST 2005
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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