Dear ATK users,
I want to get the Cartesian(x,y,z)/Polar (r,theta,phi) coordinates of a spin on a particular atom of a single molecule. I have seen that noncollinear calculations can provide information about it but I want to do so without placing the molecule in between any electrode. Is it possible to do so in ATK? If yes, then kindly suggest me how to do such calculations?
With best regards,
Mehboob
