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<LI><A ID="tex2html56"
HREF="node6.html#SECTION00051010000000000000">4.1.0.1 Planar averages</A>
<LI><A ID="tex2html57"
HREF="node6.html#SECTION00051020000000000000">4.1.0.2 All-electron charge</A>
<LI><A ID="tex2html58"
HREF="node6.html#SECTION00051030000000000000">4.1.0.3 About Bader's analysis</A>
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<H2><A ID="SECTION00051000000000000000">
4.1 Plotting selected quantities</A>
</H2>
<P>
The main postprocessing code <TT>pp.x</TT> extracts the specified data
from the data files produced by <TT>PWscf</TT> (<TT>pw.x</TT> executable) or <TT>CP</TT>
(<TT>cp.x</TT> executable); prepares data for plotting by writing them into
formats that can be read by several plotting programs.
<P>
Quantities that can be read or calculated are:
<BLOCKQUOTE>
charge density
<BR>
spin polarization
<BR>
various potentials
<BR>
local density of states at <I>E</I><SUB>F</SUB>
<BR>
local density of electronic entropy
<BR>
STM images
<BR>
selected squared wavefunction
<BR>
ELF (electron localization function)
<BR>
RDG (reduced density gradient)
<BR>
integrated local density of states
</BLOCKQUOTE>
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 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 <TT>plotrho.x</TT> that comes with <TT>PostProc</TT>
and produces PostScript 2D plots,
or by advanced plotting software XCrySDen and gOpenMol (3D plots).
<P>
See file <TT>Doc/INPUT_PP.*</TT> for a detailed description of the input
for code <TT>pp.x</TT>.
See Example 01 for an example of a charge density plot, Example 03
for an example of STM image simulation.
<P>
<H4><A ID="SECTION00051010000000000000">
4.1.0.1 Planar averages</A>
</H4>
Code <TT>plan_avg.x</TT> calculates planar averages of Kohn-Sham orbitals.
Code <TT>average.x</TT> calculates planar averages of quantities calculated
by <TT>pp.x</TT> (e.g. potentials, charge, magnetization densities).
Note that <TT>average.x</TT> reads the intermediate file produced
by <TT>pp.x</TT>, not data files produced by <TT>pw.x</TT>. Examples of usage
of <TT>average.x</TT> can be found in <TT>WorkFct_example/</TT>
and in <TT>dipole_example/</TT>.
<P>
<H4><A ID="SECTION00051020000000000000">
4.1.0.2 All-electron charge</A>
</H4>
<TT>pawplot.x</TT> produces plots of the all-electron charge
for PAW calculations.
<P>
<H4><A ID="SECTION00051030000000000000">
4.1.0.3 About Bader's analysis</A>
</H4>
In <TT>http://theory.cm.utexas.edu/henkelman/code/bader/</TT>
one can find a software that performs Bader's analysis starting
from charge on a regular grid. One should use PAW to compute the
charge density. The required "cube" format can be produced using
<TT>pp.x</TT> (info by G. Lapenna who has successfully used this
technique, but adds: ``Problems occur with polar X-H bonds or in
all cases where the zero-flux of density comes too close to atoms
described with pseudo-potentials"). This code should perform
decomposition into Voronoi polyhedra as well, in place of obsolete
code <TT>voronoy.x</TT> (removed from distribution since v.4.2).
Alternatively, you can use <I>CRITIC2</I>, available at
<TT>https://github.com/aoterodelaroza/critic2</TT>, which can
read directly <TT>pw.x</TT> output and ``XSF'' files. <I>CRITIC2</I>
functionaly include Bader's AIM, ELF, laplacian of density and
potentials, non-covalente interaction (NCI) plots and much more.
<P>
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