plot -generate a plot of atoms, wavefunctions, electronic density or spin density
SYNOPSIS
plot atoms file
plot density [up|down] file
plot density n1 n2 [up|down]
file
plot orbital n [up|down] file
plot spin file
DESCRIPTION
The plot command writes graphics data on a file in a format readable by the map3D utility.
plot atoms file represents atoms by spheres, and bonds by cylinders joining adjacent atoms.
plot density file represents an isosurface of the total electronic charge density. Optionally the up or down keyword can be specified to plot only the up or down spin density.
plot density n1 n2 file represents an isosurface of the sum of the squares fo the electronic wavefunctions of states n1 to n2 inclusive. Optionally, the up or down keyword can be specified to plot states of a given spin only.
plot orbital n file represents an isosurface of the electronic wavefunction of state n. The positive part of the wavefunction is colored in red, and the negative part in blue. If the spin variable is set to ON, the up or down keyword must be specified to select the wavefunction of the appropriate spin.
plot spin file represents an isosurface of the spin polarization rho_up - rho_down.
The file generated by the plot command can be given as input to
the map3D utility.
RELATED INFORMATION