The main postprocessing code pp.x extracts the specified data from the data files produced by PWscf (pw.x executable) or CP (cp.x executable); prepares data for plotting by writing them into formats that can be read by several plotting programs.
Quantities that can be read or calculated are:
charge densityVarious types of plotting (along a line, on a plane, three-dimensional, polar) and output formats (including the popular cube format) can be specified. Moreover data can be saved to an intermediate (formatted) file so that more data set can be summed or subracted in a later run. 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 and produces PostScript 2D plots, or by advanced plotting software XCrySDen and gOpenMol (3D plots).
spin polarization
various potentials
local density of states at EF
local density of electronic entropy
STM images
selected squared wavefunction
ELF (electron localization function)
RDG (reduced density gradient)
integrated local density of states
See file Doc/INPUT_PP.* for a detailed description of the input for code pp.x. See Example 01 for an example of a charge density plot, Example 03 for an example of STM image simulation.