Select ``Electron Density Plots'' from the ``Tasks'' menu and click on the buttons one by one (see figure 3.6:
- Edit tic.in2 and set EMIN to -1.0 to eliminate Ti 3s and 3p semicore states
- Recalculate the valence density without 3s and 3p (x lapw2). This is only possible, when you still have a valid tic.vector file on a tetrahedral mesh.
- Edit tic.in5 choose the offered template input file. To select the (100) plane for plotting specify the following input:
For a detailed description of input options consult section 8.4.3-1 -1 0 4 # origin of plot (x,y,z,denominator) -1 3 0 4 # x-end of plot 3 -1 0 4 # y-end of plot 3 2 3 # x,y,z number of shells 100 100 # number of x and y points, ratio should be # similar to x,y lenght RHO ANG VAL NODEBUG- Calculate electron density
- Plot output (using rhoplot), after the first preview select a range zmin=0 to zmax=2
Compare the result with the electron density plotted in the (100) plane (see figure 3.7). The program gnuplot (public domain) must be installed on your computer. For more advanced graphics use your favorite plotting package or specify other options in gnuplot (see rhoplot_lapw how gnuplot is called).