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

[Keith R. <kr...@gm...>]

Dear Togo,

Aha, that was it! The rotation matrices were transposed which 
effectively switched the translations making them inconsistent.

Thank you for the hint!

sincerely

Keith Refson

On 28/03/14 12:08, Atsushi Togo wrote:
> 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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