- Calculate partial charges (x lapw2 -qtl). (This is only possible, when you still have a valid tic.vector file on a tetrahedral mesh.)
- Edit tic.int, choose the offered template input file and edit it to select: total DOS, s-like and d-like DOS.
TiC -0.50 0.00200 1.500 EMIN, DE, EMAX 6 NUMBER OF DOS-CASES 0 1 tot (atom,case,description) 1 4 Ti d 1 5 Ti eg 1 6 Ti t2g 2 2 C s 2 3 C pFor a detailed description of input options consult section 8.1.3
- Calculate DOS (x tetra).
- Preview output using ``dosplot''
If you want to use the supplied plotting interface dosplot to preview the results, the program gnuplot (public domain) must be installed on your computer.
The calculated DOS can be compared with figures 3.8 to 3.13 if you select a range of -12 to 2 eV. To calculate DOS for higher energies, you will have to increase EMAX in case.in1 and rerun x lapw1.