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Comments (2)

gmatteo avatar gmatteo commented on August 21, 2024

Thanks for reporting the problem.
It should be fixed in 7b9b18f

In FCC, K and U are connected by a point group rotation and indeed
band structure energies at K and U are equal.

The logic used in AbiPy to find the k-labels from the lattice and the reduced coords
takes into account symmetry operations (rotations and G-translations)
so that K-points that are equivalent by symmetry receive the same label.

This symmetrization step, however, should not be used
when the high-symmetry path contains symmetry equivalent points.

from abipy.

tlsong avatar tlsong commented on August 21, 2024

Ok, thank you

from abipy.

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