[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)




More information about the Wien mailing list