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
dipole (and quadrupole) orientation
Moderator: moderators
Re: dipole (and quadrupole) orientation
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.
That said, we don't typically do dipole calculations. I know there is some code for this, but it is not supported.