RESCU
Introduction
Installation
Getting started
1. Input file format
2. Output files guidelines
3. Accuracy
4. Band structure calculation
4.1. Example: band structure of silicon
4.2. Band structure plot
4.3. User-defined k-point lines
4.4. Standard k-point lines
4.5. Band structure decomposition
4.6. Bravais lattices and irreducible Brillouin zones
5. Band unfolding calculation
6. Berry-curvature
7. Boundary conditions (Poisson’s equation)
8. DFT+U
9. Density of states calculation
10. DFPT
11. Hybrid functionals
12. Mulliken charge calculation
13. Linear combination of atomic orbitals (LCAO)
14. Parallel calculation
15. Phonon calculation (finite displacement)
16. Potential calculation
17. Structure relaxation calculation
18. Spin-DFT
19. Scanning Tunneling Microscopy
20. Wannier function calculation
Tutorials
Input reference
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RESCU
Getting started
4.
Band structure calculation
4.
Band structure calculation
In this section, we go through a silicon band structure calculation.
4.1. Example: band structure of silicon
4.2. Band structure plot
4.3. User-defined k-point lines
4.4. Standard k-point lines
4.5. Band structure decomposition
4.6. Bravais lattices and irreducible Brillouin zones