[QE-users] Fwd: Does QE considers the spatial orientation of d orbital?

[Shubham Tyagi]

---------- Forwarded message ----------
From: *Shubham Tyagi* <st3074485 at gmail.com>
Date: Monday, July 13, 2020
Subject: Does QE considers the spatial orientation of d orbital?
To: users at list.quantum-espresso.org


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
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