---------- Forwarded message ---------- From: *Shubham Tyagi* <[email protected]> Date: Monday, July 13, 2020 Subject: Does QE considers the spatial orientation of d orbital? To: [email protected]
Dear QE users, While working in d orbital, we have 5 subshells. Out of which dxy and dx^2-y^2 are related to each other in a way that 45° rotation of dxy around z axis results in dx^2-y^2. Suppose if we are working on a system and and for eg in PDOS we get contribution of dxy. Now I rotate my system by 45°. So, my question is that the rotation of the system will change the coordinate naming of d orbitals as they are named spatially. So, does QE by itself account for spatial orientation of d orbital subshells or how does it work? Because if we visualize our system in VESTA or any other software, they have a set coordinate system. So, QE is by itself accounting for that rotation or we have to keep that in mind.? Regards Shubham University of Mumbai
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
