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

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

Dear Dr. Togo san,

I have figured out the reasons of my mismatches. They were non-tuned
accuracies and skipping of magnetic moments (in my Spglib wrapper test
class, in particular), exactly as i thought. I noted that you have a
function spg_get_symmetry_with_collinear_spin in Spglib C API, which
is inaccessible from python extension. Now I removed magmoms
consideration (comparing only the "pure structural space groups") and
made 1e-04 accuracy for both programs. And so the new results do not
contain any group numbers mismatching at all. There are still some
cases where group settings do not match though. Most of them belong to
orthorhombic space groups (the most frequent case in my tests was Pnma
/ Pbnm, the cyclic transposition of basic translation vectors a, b, c
to c, a, b with Wyckoff position change c(z, x, 1/4) to d(z, x, y), an
example can be found in spglib tests folder).

Regards,
Evgeny Blokhin