Dear Shubham, The cell axis are defined in terms of their x, y and z components (see manual), that's all the code knows, it cannot read your mind.
cheers -- Lorenzo Paulatto On Mon, 13 Jul 2020, 22:16 Shubham Tyagi, <[email protected]> wrote: > > > ---------- 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
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