Select ``Bandstructure'' from the ``Tasks'' menu and click on the buttons one by one:
- Insert k-points and change unit to 5 in tic.in1: To calculate a bandstructure a special k-mesh along high symmetry directions is neccessary. For a few crystal structures template files are supplied in the SRC-directory. Append the appropriate template (for TiC use fcc.klist) to tic.in1 and change the entry ``K-points from unit'' 4 to 5.
- Calculate Eigenvalues
Note: When you want to calculate DOS, charge densities or spectra after this bandstructure, you must first recalculate the tic.vector file using the ``tetrahedral'' k-mesh, because the k-mesh for the band structure plots is not suitable for calculations of such properties.
- Edit tic.insp: insert the correct Fermi energy (which can be found in the saved scf-file) and specify plotting parameters. For comparison with figure 3.15 select an energy-range from -13 to 8 eV.
- Calculate Bandstructure (x spaghetti).
- Preview Bandstructure (needs ghostview)
- Reset unit to 4 in tic.in1, to make sure that the ``tetrahedral'' k-mesh is used again for subsequent calculations.
If you want to be able to preview the bandstructure, the program ghostview (public domain) must be installed on your computer. You can compare your calculated bandstructure with figure 3.15.