[Spglib-users] How to get equivalent_atoms using fortran code

[VeiWANG <wa...@ic...>]

Dear all,

I am currently trying to use Fortran code to obtain the equivalent_atoms using spglib, with input variables of lattice vectors and atom positions. Could anyone provide guidance on how to implement this?

If I understand correctly, to obtain the equivalent_atoms, I first simply call the spg_get_symmetry function, which requires input variables of max_size, lattice, position, types, num_atom, and optional parameter symprec. And then I use the spg_get_symmetry_with_collinear_spin function, which takes an additional input variable of spins and outputs equivalent_atoms directly from the function. I was wondering if anyone has experience using spin information with spglib and if so, how to incorporate it into the function. Thank you for your assistance.

Best,
Wang