[QE-users] possible bug in bands calculation

[Vahid Askarpour]

The problem is related to different segments in the BZ not being the same length but all are divided into 50 points according to your input. The issue can be resolved if you divide the segments  according to almost their lengths. So if G-M is twice longer than M-L, then divide the first by 50 and the second by 25.

Cheers,
Vahid

Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
CANADA

On Jan 24, 2022, at 1:25 PM, Aleksandra Oranskaia <aleksandra.oranskaia at kaust.edu.sa<mailto:aleksandra.oranskaia at kaust.edu.sa>> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
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/

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