quantum-espresso/PP/examples/dipole_example

This example shows how to use QE to apply the dipole field correction in two
different cases, first a Ni metal slab with a adsorbed CO molecule and second
a water molecule in vacuum.


Note about the dipole field correction.
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In several cases the electron configuration of the grund state in a
SCF calculation generates a macroscopic dipole in the cell. This effect
will influence the slope of the potential far away from the atoms, in
the vacuum region. To correct this dipole effect and let the potential
recover a constant level (the vacuum level) far away from the atoms it's
possible to correct the SCF potential by introducing a electric double
layer in the vacuum region which generates an electric field that cancels
the macroscopic dipole in the slab. (See Bengtsson PRB 59, 12 301 (1999)
and Meyer and Vanderbilt, PRB 63, 205426 (2001).)

To launch a calculation with the dipole correction it's important to define the
correct position (and obviously the direction) where to insert the compensating 
eletric double layer, a vacuum region where almost no charge is present.

See also the web page -- courtesy Christoph Wolf --
\texttt{https://christoph-wolf.at/tag/dipfield}.
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The calculation proceeds as follows (for the meaning of the cited input
variables see the appropriate INPUT_* file)

1) make a self-consistent calculation for Ni+CO slab (input=ni+co.scf,
   output=ni+co.scf.out). Emaxpos, eopreg and edir are the essential
   variables needed to define position and width of electric double
   layer giving the dipole correction.

2) extract the total electrostatic potential (V_bare + V_H potential)
   with a post-process run (input=ni+co.pp.in, output=ni+co.pp.out,
   potential_file=ni+co.vpot).

3) calculate the planar average along the edir direction and plot the result
   (input=ni+co.avg.in, output=ni+co.vpot-z, plot=ni+co.eps).

4) make a self-consistent calculation for water molecule (input=water.scf,
   output=water.scf.out).

5) extract the potential (the V_bare + V_H potential) with a post-process run 
   (input=water.pp.in, output=water.pp.out, potential_file=water.vpot).

5) calculate the planar average along the edir direction and plot the result
   (input=water.avg.in, output=water.vpot-z, plot=water.eps).