- Insert k-points and change unit to 5 in hpcsc.in1 (see previous section)
- Calculate Eigenvalues (x lapw1)
- Edit tic.in2: Change FERMI-method (efmod) from TETRA to ROOT
- Calculate partial charges (x lapw2 -qtl)
Note: You have to calculatate the partial charges for the new special k-mesh specified above and cannot use the partial charges from the DOS calculation.- Edit tic.insp: insert the correct Fermi energy and specify plotting parameters. For comparison with figure 3.16 select an energy-range from -13 to 8 eV, and set jatom=1, jtype=6 and jsize=0.2 to produce a character plot of the Ti t2g-like character bands. Also check the number of bands in the tic.qtl file to set the number of bands for character plotting accordingly.
- Calculate Bandstructure (x spaghetti)
- Preview Bandstructure
- Reset unit to 4 in tic.in1, to make sure that the ``tetrahedral'' k-mesh is used for subsequent calculations.
You can compare your results with figure 3.16.