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

[Lorenzo Paulatto]

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, <st3074485 at gmail.com> wrote:

>
>
> ---------- 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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