Select ``X-Ray Spectra'' from the ``Tasks menu'' and click on the buttons one by one:
- Calculate partial charges (x lapw2 -qtl). This is only possible, when you still have a valid tic.vector file on a tetrahedral mesh. To reproduce this figure you will have to increase the EMAX value in your tic.in1 to 2.5 Ry and rerun x lapw1
- Edit tic.inxs; choose the offered template. This template will calculate the LIII-spectrum of the first atom (Ti in this example) in the energy range between -2 and 15 eV. For a detailed description of the contents of this input file refer to section 8.5.3.
- Calculate spectra
- Preview spectra
If you want to use the supplied plotting interface specplot to preview the results, the public domain program gnuplot must be installed on your computer. The calculated TiC Ti-LIII-spectrum can be compared with figure 3.14.