Re: [Spglib-users] Case where symmetry displacements are wrong.

[Atsushi T. <atz...@gm...>]

I can't see if it is wrong or not from your files. What is the K290?
The definition of rotation matrix is the same (could be trasposed)?

Togo

On Fri, Mar 28, 2014 at 8:45 PM, Keith Refson <kr...@gm...> wrote:
> My tests of spglib have turned up a case where it seems that spglib is
> returning an incorrect result.  In the attached case, spglib returns an
> identical set of symmetry rotations to the old K290 symmetry analysis.
> However the non-symmorphic translations are different and, I believe wrong
> for all of the 3-fold axes in the attached example.  In particular any
> attempt to construct an atom-atom map for the 3-fold and -3 operations
> fails.
>
> Do you agree that this is a bug in spglib?
>
> Keith
>
>
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-- 
Atsushi Togo
http://atztogo.github.com/
atz...@gm...