Where does SIESTA define the, at least initial, orientation of each orbital?
I.E the x,y,z directions that define the direction of the px,py and pz orbitals, for example. >From what I can make out it they seem to be the same as the x,y,z directions used to define the unit cell (the ion core locations and so on) - this would mean simply rotating your atomic cluster through x,y,z would change the SCF cycle, which doesnt sound right. With thanks Ian Shuttleworth
