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Visualizing wave functions

Paratec can produce Data Explorer and Khoroshttp://www.khoros.unm.edu/ files that visualize wavefunctions at particular kpoints, bands. The square of the wavefunctions is plotted in realspace. Wave function plotting is switched on by setting pw_job scf and output_flags waveplot.

The wave functions to be plotted are specified as pairs of the irreducible kpoint number and band number.

Example:

begin plot_wave_function
wavefunction 1 12                  irreducible kpoint 1, band 12
wavefunction 2 10                  irreducible kpoint 2, band 10
end plot_wave_function



Jonathan Yates 2001-05-10