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Visualizing wave functions

Paratec can produce Data Explorer and Khoros 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



Andrew Canning
Wed May 13 15:17:45 PDT 1998