Re: [Spglib-users] symmetrizing positions/cell vectors without altering cell?

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

Hi,

This is a good approach, and definitely better than that I wrote. So
clearly it's not necessary to compare. SVD is in numpy, so it is easy
to do it in the case of Python.

Togo

On Thu, Dec 21, 2017 at 12:26 AM, Noam Bernstein
<noa...@nr...> wrote:
> On Dec 19, 2017, at 10:01 PM, Atsushi Togo <atz...@gm...> wrote:
>
> Hi,
>
> Thanks for making your script simple.
> I see the documentation is confusing. dataset['std_lattice'] includes
> rotation, but the transformation matrix doesn't rotate.
>
> I answer to your questions 1 and 2. 1 yes. 2, the mathematical
> expression must contain rotation matrix.
>
> I wrote a script to do this job.
>
>
> Thank you very much for the clarification, and the very helpful code.  I’ve
> been using SVD to find the best fit rotation (as per
> https://igl.ethz.ch/projects/ARAP/svd_rot.pdf Eq. 17 and 21), but I’ll look
> at your example and see how the results of that method and yours differ.
>
> Noam
>
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> Noam Bernstein, Ph.D.
> Center for Materials Physics and Technology
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>



-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...