[QE-users] new qe superfeatures

[Lorenzo Paulatto]

Hello, if I did not introduce any bug, it should add (20+20+1)x(2x2x2)=328 points, they should trace 8 paths in the BZ each one shifted by one of the q-point w.r.t the requested one. But the way the EXX code work is a bit complicated, and I cannot exclude with 100% confidence that there is no bug.

hth
--
Lorenzo Paulatto - Paris
On Jan 26 2022, at 6:17 pm, Aleksandra Oranskaia <aleksandra.oranskaia at kaust.edu.sa> wrote:
> Can please somebody explain how "additional k points" work? For example, for 2 2 2 in nqx, 6 6 6 in dft and additional points in crystal_b:
> 3
> 0.0 0.0 0.0 20
> 0.5 0.0 0.0 20
> 0.5 0.5 0.5 1
> How many points will be calculated and how?
>
> I would highly appreciate any comments/explanations.
>
> Thank you!
> ---
> Best wishes,
> Alex (she/her/hers),
> phd candidate in chemical sciences
> 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
> https://cpms.kaust.edu.sa/
>
>
>
>
>
>
>
>
>
>
> This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email._______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220126/2d877f3e/attachment.html>