quantum-espresso/PP/examples/pw2gw_example

EXAMPLE: 2dimensional BN

This example shows how to use pw2gw.x post processing code to produce the following outputs
-The optical matrix elements in the dipole approximation , Fermi golden Rule
(file matrixelements)
-The imaginary part of the dielectric function for light polarized along the x,y,z directions  
 (files epsX.dat, epsY.dat, epsZ.dat) and an average of the three (file epsTOT.dat)
-The file used as an interface for the dpforexc manybody code (QPLDA)
 (this file is quite big. Set the qplda input parameter to .true. in the pw2gw
 input only if this is needed)



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Note: The convergency of the dielectric function with the kinetic cutoff is much faster,
hence this example will use a reduced cutoff parameter
Optical properties converge slowly with k-points mesh. Convergence tests with
the number of kpoints and with the number of empty states have to be carefully
performed.
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1) run a self-consistent calculation (input=bn.scf.in,output=bn.scf.out)

2) run a non self-consistent calculation including several empty bands and more k-points
   (input=bn.nscf.in,output=bn.nscf.out)

3) run pw2gw.x (input=bn.pw2gw.in,output=bn.pw2gw.out) that reads the wavefunction from the *.save folder
   and uses them to calculate the aforementioned results

4) Repeat step 2 and 3 increasing the density of the k-mesh and the empty bands in order to study the
   convergence of the optical properties