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I am calculating the band structure of anatase, but my code does not provide the correct band path for the band structure. Therefore, the FBZ is also not correct.

 calc = GPAW('groundstate.anatase.gpw') atoms = calc.get_atoms() path = atoms.cell.bandpath(density=7) path.write('path.anatase.json') calc = calc.fixed_density(kpts=path, symmetry='off') bs = calc.band_structure() bs.write('bs.anatase.json')

Thank you for helping! Best regards

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