XHYDEX - PLOT

Contour Plots Of P.E. Function

This option allows the user to plot the P.E. function for a terminal, edge-bridging or face-bridging H atom. The following steps are required:
  1. Select a group of atoms to define a meanplane which will be placed in the plane of the screen.
  2. By default, the centre of the plot will be at the centroid of these atoms. If a different plot-centre is required, then enter in the CENTROID box a group of atoms whose centroid should be the plot-centre.
  3. Select the type of calculation by adding in either ONE atom (terminal) TWO atoms (edge-bridging) or THREE atoms (face-bridging) into the boxes below (best done using the browse button).
  4. The plot scale may be altered on the first page of the GUI. Larger values of the plot scale give smaller plots. The atomic positions may optionally be labelled. Adjust these BEFORE issuing the PLOT instructions from the PLOT page.

The resulting plot may be saved as a BMP file, or copied to the clipboard.