[Spglib-users] A comparison of FINDSYM and Spglib symmetry finders

[Evgeny B. <ja...@ya...>]

Dear Dr. Togo san and spglib users,

here the results of a comparison of two symmetry finders are reported:
FINDSYM/ISOTROPY by Stokes and Hatch and Spglib. They were obtained on
a subset of available sample structures of mine. I hope, this would
make an interest for you. The main result is that only 6% of the
testing subset exposed some issues, and only half of these issues are
complete group non-matching, the others are less important group
settings differences. One of the reasons of non-matching is structure
magnetism, which was probably treated differently by the codes.
Additionally, the results sometimes may vary depending on accuracy
settings. The complete log as well as a testing script are attached.
For non-matching cases the first values correspond to FINDSYM, the
second to Spglib.

Regards,
Evgeny Blokhin