This question is related to this paper: J. Phys. Chem. Lett. 2017, 8, 13, 2999–3007

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The above figure shows symmetry analysis for the band structure. The author writes:

The band symmetry and parity analyses were carried out with the QUANTUM ESPRESSO package based on GBRV PBE scalar relativistic potentials and Pseudodojo fully relativistic potentials.

How do this with QE? In particular, how to find the irreducible representations for bands and the point group for high symmetry $K$ points?

  • $\begingroup$ Just edited the typesetting for Quantum ESPRESSO but also gave you a +1. $\endgroup$ – Nike Dattani Dec 1 '20 at 13:31
  • $\begingroup$ How is the parity being calculated in the paper? $\endgroup$ – user3312 Mar 30 at 13:14

This is standard output of bands.x which is a post-processing code to plot band structures used in QE under the PP folder.


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