Visualizing the charge density

To produce a simple three-dimensional charge density plot, one simply adds the flag cdplot to the list of output flags, and runs an scf calculation. If an energy window is specified with the energy window structure:

begin energy_window
window (start_energy in eV) (end_energy in eV)
end energy_window

then the charge density for the plot is generated only by using wave functions with eigenvalues within the energy window (specified in eV). To find suitable values for start_energy and end_energy, look at the eigenvalues printed out in previous runs. A gaussian smearing is applied, and the occupation numbers are ignored. This feature only works if the wave functions have been computed, i.e. it does not work with the pot_plot plane wave job.

Warning: the energy window specification does not include an adjustment for the fermi level. Also, unoccupied bands will be included in the charge density if your energy window includes energies above the fermi level.