Re: [Spglib-users] primitive atom consistency

[Noam B. <noa...@nr...>]

> On Oct 31, 2018, at 9:30 AM, Noam Bernstein <noa...@nr...> wrote:
> 
> The reasons I asked this question is because I’m 95% sure that I ran into a situation where the two were not consistent with each other, and it led to a bug in my symmetrization code.  Unfortunately I forgot to save the configuration, and now I can’t reproduce it, so if there really is a bug in the consistency between get_symmetry_dataset()[“mapping_to_primitive”] and find_primitive, I can’t actually demonstrate it. 


Aha - I have a demonstration.  Two cells, different only by tiny perturbations, where in one case mapping_to_primitive and the results of find_primitive are consistent, and one where they are not.  Show with
python check_primitive_mapping.py primitive_mapping_OK.xyz
and the corresponding primitive_mapping_bad.xyz.

Note that the primitive atoms scaled positions returned by find_primitive() in the two cases are different, but the mapping to primitive atoms returned by get_symmetry_dataset() is the same.

If anyone has any idea as to what’s going on, I’d be very interested in a fix.

												Noam