[Wien] I want to calculate FeNi with lower symmetry

yasuharu_shiraishi at fujifilm.co.jp yasuharu_shiraishi at fujifilm.co.jp
Wed Nov 30 01:03:08 CET 2005


Dear Wien-users,

  I want to calculate ternary ordered alloy FeNi with lower symmetry.

  Wien2k’s command “symmetry” judge FeNi’s symmetry as P4/mmm.
  But  I  want  to set FeNi’s symmetry as Pmmm which is lower symmetry than
  P4/mmm.
  How can I do it ?  Do I have to set this by hand?

  Best Regards.

  Coordinate of FeNi is as follows.
  Fe(0.0, 0.0, 0.0)
  Ni(0.5, 0.5, 0.5)




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