In this tutorial we show how to perform calculations for (1) metallic/semi-metallic systems, a (2) low-dimensional (2D) system, and (3) a spin-polarized system.
Enter each sub-directory in numerical order, and follow the detailed instructions in each README file.
- 0_cutoff
- View an input file for a supercell and visualize it using xcrysden.
- Determine the convergence with respect to the kinetic energy cutoff
- 1_ksmear
- Determine the convergence with respect to the k-point mesh and smearing
- 2_vacuum
- Test convergence with respect to the cell size/vacuum spacing.
- 3_alat
- Determine the theoretical lattice parameter
- 4_bands
- Compute the band structure
- 5_DOS
- Compute the density of states.
- 6_projected_DOS
- Project the DOS onto atomic orbitals.
- 7_projected_bands
- Analyse the band structure in terms of atomic orbitals
- 8_nanoribbon
- Investigate spin-polarization in a graphene nanoribbon (unfinished).