Md Saiful Islam
- nbnd is the number of bands to compute. It depends on your system. For example, in a Si unit cell with two atoms, nbnd=8.
- Since the electron configuration of Si is [Ne]3s23p2, it has four valence electrons.
- Since the unit cell contains two Si atoms, there are eight valence bands.
- However, in the non-magnetic case, the energy is degenerate with respect to the spin, so the number of bands is 4 after all.
- If nbnd is not specified, it will automatically be the number of valence bands (4 in this case).
- When calculating the band, it is inconvenient if the band of the conduction band is not visible, so the number of bands is taken a little too much.
- That is why, to see all the 3s and 3p bands, it is set to 8.
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