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8.1 Plotting selected quantities

The main postprocessing code pp.x reads data file(s), extracts or calculates the selected quantity, writes it into a format that is suitable for plotting.

Quantities that can be read or calculated are:

charge density
spin polarization
various potentials
local density of states at EF
local density of electronic entropy
STM images
selected squared wavefunction
ELF (electron localization function)
planar averages
integrated local density of states
Various types of plotting (along a line, on a plane, three-dimensional, polar) and output formats (including the popular cube format) can be specified. The output files can be directly read by the free plotting system Gnuplot (1D or 2D plots), or by code plotrho.x that comes with PostProc (2D plots), or by advanced plotting software XCrySDen and gOpenMol (3D plots).

See file Doc/INPUT_PP.* for a detailed description of the input for code pp.x. See Example 05 for an example of a charge density plot, Example 16 for an example of STM image simulation.


next up previous contents
Next: 8.2 Band structure, Fermi Up: 8 Post-processing Previous: 8 Post-processing   Contents
Build Daemon user 2011-10-19