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/ -- 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.
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