[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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