While most issues were fixed with PR #495, the calculation still does not work for arbitrary geometries. Currently, there are two limitations:
One of the basis cell atoms needs to be in the origin
No basis cell atom should lie outside the parallelogram spanned by the Bravais vectors
This could be generalized with some programming effort. However, it is more important that the user be warned about the potentially incorrect results when these conditions are not fulfilled, so checks should be implemented.
While most issues were fixed with PR #495, the calculation still does not work for arbitrary geometries. Currently, there are two limitations:
This could be generalized with some programming effort. However, it is more important that the user be warned about the potentially incorrect results when these conditions are not fulfilled, so checks should be implemented.