UT theoretical chemistry code forum

Dear all,
I cannot figure out how a dipole is orientated using bader program. I mean how the program fix the xyz axis?

Cheers,
Davide

We use the orientation of the cell and atoms as specified in the CHGCAR file (assuming a vasp calculation).

That said, we don't typically do dipole calculations. I know there is some code for this, but it is not supported.