[QE-users] Bands Coordinates do not Match
Davi Alefe
davialefe96 at gmail.com
Mon Jul 27 19:50:40 CEST 2020
I'm trying to do a bands calculation of a material with monoclinic
structure and P21/m space group.
In the input file, I specify the path as follows:
0.0000000000 0.0000000000 0.0000000000 30 !Gamma
0.5000000000 0.0000000000 0.0000000000 15 !Y
0.5421686747 -0.3571428571 0.0000000000 10 !H
0.5000000000 -0.5000000000 0.0000000000 20 !C
0.5000000000 -0.5000000000 0.5000000000 10 !E
0.4578313253 -0.6428571429 0.5000000000 15 !M1
0.0000000000 -0.5000000000 0.5000000000 20 !A
0.0000000000 -0.5000000000 0.0000000000 15 !X
0.4578313253 -0.6428571429 0.0000000000 0 !H1
0.5421686747 -0.3571428571 0.5000000000 15 !M
0.5000000000 0.0000000000 0.5000000000 30 !D
0.0000000000 0.0000000000 0.5000000000 0 !Z
0.5000000000 0.0000000000 0.0000000000 20 !Y
0.5000000000 0.0000000000 0.5000000000 0 !D
However, in the output file, I see the following lines:
Reading collected, re-writing distributed wavefunctions
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000
high-symmetry point: 0.5000 0.0977 0.0000 x coordinate 0.5095
high-symmetry point: 0.5422-0.1181 0.0000 x coordinate 0.7294
high-symmetry point: 0.5000-0.2160 0.0000 x coordinate 0.8360
high-symmetry point: 0.5000-0.2160 0.3627 x coordinate 1.1987
high-symmetry point: 0.4578-0.3139 0.3627 x coordinate 1.3052
high-symmetry point: 0.0000-0.3137 0.3627 x coordinate 1.7631
high-symmetry point: 0.0000-0.3137 0.0000 x coordinate 2.1258
high-symmetry point: 0.4578-0.3139 0.0000 x coordinate 2.5836
high-symmetry point: 0.5422-0.1181 0.3627 x coordinate 2.5836
high-symmetry point: 0.5000 0.0977 0.3627 x coordinate 2.8036
high-symmetry point: 0.0000 0.0000 0.3627 x coordinate 3.3130
high-symmetry point: 0.5000 0.0977 0.0000 x coordinate 3.3130
high-symmetry point: 0.5000 0.0977 0.3627 x coordinate 3.6757
I don't understand exactly what this means. The coordinate system seems to
be switched(?).
When I search for the coordinates of the high symmetry points in the
filbands output file, I only find the first Gamma point if I use the first
set of lines above, and if I do the same search using the second set of
lines above, I only find some of the points.
Sincerely
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