<br><br>---------- Forwarded message ----------<br>From: <b>Shubham Tyagi</b> <<a href="mailto:st3074485@gmail.com">st3074485@gmail.com</a>><br>Date: Monday, July 13, 2020<br>Subject: Does QE considers the spatial orientation of d orbital?<br>To: <a href="mailto:users@list.quantum-espresso.org">users@list.quantum-espresso.org</a><br><br><br>Dear QE users,<div><br></div><div>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?</div><div>Because if we visualize our system in VESTA or any other software, they have a set coordinate system.</div><div>So, QE is by itself accounting for that rotation or we have to keep that in mind.?</div><div><br></div><div>Regards</div><div>Shubham</div><div>University of Mumbai </div>
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