[QE-users] possible bug in bands calculation

[Aleksandra Oranskaia]

Please cancel this shame, I got the source of an error.

On Mon, Jan 24, 2022 at 8:25 PM Aleksandra Oranskaia <
aleksandra.oranskaia at kaust.edu.sa> wrote:

> Hi!
>
> I see some weirdness that would highly appreciate help with or comments.
>
> This is bands pathway for ibrav = 7:
> K_POINTS crystal_b
> 8
> 0.0 0.0 0.0 50 !G
> 0.5 0.0 0.0 50 !M
> 0.5 0.0 0.5 50 !L
> 0.0 0.0 0.0 50 !G
> 0.5 0.5 0.0 50 !K
> 0.5 0.5 0.5 50 !H
> 0.0 0.0 0.0 50 !G
> 0.0 0.0 0.5 1  !A
>
> From bands.x output:
>      Reading collected, re-writing distributed wavefunctions
>      high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   0.0000
>      high-symmetry point:  0.5000 0.2887 0.0000   x coordinate   0.5774
>      high-symmetry point:  0.5000 0.2887 0.1648   x coordinate   0.7421
>      high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   1.3425
>      high-symmetry point:  0.5000 0.8660 0.0000   x coordinate   2.3425
>      high-symmetry point:  0.5000 0.8660 0.1648   x coordinate   2.5073
>      high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   2.5073
>      high-symmetry point:  0.0000 0.0000 0.1648   x coordinate   2.6720
>
> I am not sure prelast point should be like this and not 3.2508, 3.6856.
>
> This result was obtained by 6.4 and 6.8 versions.
>
> --
> 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/
>


-- 
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/

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