[QE-users] possible bug in bands calculation

[Aleksandra Oranskaia]

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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