Frequently Asked Questions

Symmetry is not correctly recognized by spglib!

Try lowering the numerical precision threshold by running, for example,

>>> symsearch(yoursample, precision=1e-3)

If that does not work I’m keen to think that there is an error in your input structure since spglib is a well tested piece of code. If your input is correct file a bug at spglib.sf.net.

How do I convert the hyperfine filed to reasonable units?

See ContactTerm