[Wien] I want to calculate FeNi with lower symmetry

[Torsten Andersen]

After running symmetry, you remove the symmetries in your struct file 
that doesn't match the lower symmetry. By hand seems to be the easiest 
way, I think.

Otherwise, you may try to displace an atom, run symmetry, and then move 
it back.

Or, you put in a "magnetization direction" and run symmetso, then remove 
the "B" symmetries from your struct file by hand.

But since you did not reveal why you need to do this, I can only make 
guesses, since as a general "feature" it does not really make sense. For 
example, you would need a denser k-mesh to get to convergence if you 
lower the symmetry.

Best regards,
Torsten Andersen.

yasuharu_shiraishi at fujifilm.co.jp wrote:
> Dear Wien-users,
> 
>   I want to calculate ternary ordered alloy FeNi with lower symmetry.
> 
>   Wien2k$B!G(Bs command $B!H(Bsymmetry$B!I(B judge FeNi$B!G(Bs symmetry as P4/mmm.
>   But  I  want  to set FeNi$B!G(Bs 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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> 

-- 
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/