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