bands.x tool of drawing

instruction: After calculation='nscf' or 'bands' in pw.x, use bands.x to get the filband file and upload it. The output file of pw.x is not currently supported.

1. For conductors, click "no bandgap", set the Fermi level as the reference point (zero point) for the energy, and the filled number is obtained by running the following command on the output of the scf calculation: grep 'the Fermi energy is' scf.out

For insulators, click "Have band gap", set the top of the valence band as the energy reference point, fill in the ordinal number of the highest valence band, and run the following command to get: grep 'number of electrons' scf.out For calculation without soc (default), divide the above number by 2. Fill in the above numbers for the calculation of adding soc.

2. k-point path (k-ticks, k-labels) k-ticks is the abscissa of the special point in the graph (integer, that is, the ordinal number of the k points in the energy band calculation, separated by commas ","), and pw. The settings for the x-band calculation are the same. k-labels is a special point name ('gG' stands for Γ point), which corresponds to k-ticks one-to-one. For the definition of special points, please refer to [1, 2].

When the value of k-ticks between special points differs by only 1, it will be recognized as a discontinuous point. For discontinuous points, the abscissas of the two k-labels in the figure are the same, and the two k-labels will be set to "A| B" form.

[1]W. Setyawan and S. Curtarolo, Comp. Mat. Sci. 49, 299 (2010).
[2]QE Documentation：q-e-qe-6.3\Doc\brillouin_zones.pdf。

To use the tool check the following link:

http://www.densityflow.com/pwband.php