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- TL;DR Summary
- How many lines should there be in Band Structure from DFT calculation?
The general idea is that, number of bands=number of lines.
For instance, AlAs primitive cell (one of each atom per cell) has 13 bands; that is outer most shells have 13 distinct energy values. (Al: one 3s + three 3p, As: five 3d + one 4s + three 4p)
But when I calculate Band Structure through CASTEP, i could count 17/18 lines.
How does that make sense?
Note: It has 18 electrons in those shells.
For instance, AlAs primitive cell (one of each atom per cell) has 13 bands; that is outer most shells have 13 distinct energy values. (Al: one 3s + three 3p, As: five 3d + one 4s + three 4p)
But when I calculate Band Structure through CASTEP, i could count 17/18 lines.
How does that make sense?
Note: It has 18 electrons in those shells.