4.1 Plotting selected quantities

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 density
spin polarization
various potentials
local density of states at E_F
local density of electronic entropy
STM images
selected squared wavefunction
ELF (electron localization function)
RDG (reduced density gradient)
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. Moreover data can be saved to an intermediate (formatted) file so that more data sets 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 (3D plots).

See file PP/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.

4.1.0.1 Planar averages

Code plan_avg.x calculates planar averages of Kohn-Sham orbitals. Input documentation is in the header ofPP/src/plan_avg.f90.

Code average.x calculates planar averages of quantities produced by pp.x (e.g. potentials, charge, magnetization densities). Note that average.x reads the intermediate file produced by pp.x, not data files produced by pw.x. Examples of usage of average.x can be found in PP/examples/WorkFct_example/ and in PP/examples/dipole_example/.

4.1.0.2 All-electron charge

pawplot.x produces plots of the all-electron charge for PAW calculations. Input documentation in the header of PP/src/pawplot.f90.