# Input File Description

## Program: pw2gw.x / PWscf / Quantum ESPRESSO (version: 7.2)

> ### TABLE OF CONTENTS

> > INTRODUCTION

> > &INPUTPP

> > > prefix | outdir | what | qplda | vxcdiag | vkb | Emin | Emax | DeltaE

> ### INTRODUCTION

> >     Purpose of pw2gw.x:
> >        Optical properties in single-particle approach (Fermi Golden Rule).
> >        Interface with GW and excitonic codes.

> >        The code computes and writes ("matrixelements" file) the optical matrix elemenents in the
> >        dipole approximation.

> >        The code computes the imaginary part of the dielectric tensor xx, yy and zz ("epsX.dat", "epsY.dat",
> >        "epsZ.dat") and the average ("epsTOT.dat")

> >     Structure of the input data:
> >     ============================

> >        &INPUTPP
> >          ...
> >        /

## Namelist: &INPUTPP

prefix | STRING
Status: | MANDATORY

>     the first part of the name of all the file written by the code
>     should be equal to the value given in the main calculations.

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outdir | STRING
Default: | "./"

>     the scratch directory where the massive data-files are written

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what | STRING
Default: | "gw"

>     "gw" : Calculate dipole optical matrix elements (use for norm-conserving pseudopotentials)
>     and imaginary part of the dielectric function.

>     "gmaps": write g-maps for each processor in a file "fort.'100 + processor number'"

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qplda | LOGICAL
Default: | .FALSE.

>     if .TRUE. write the interface file "QPLDA" to GW and BSE codes (chisig, dpforexc).

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vxcdiag | LOGICAL
Default: | .FALSE.

>     if .TRUE. calculates the expectation value of the exchange and correlation potential
>     on all the Kohn-Sham states and write it into the "vxcdiag.dat" file.

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vkb | LOGICAL
Default: | .FALSE.

>         if .TRUE. use Kleyman-Bylander projectors to write additional informatio into fort.15 file
>     (Still in development)

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Emin | REAL
Default: | 0.0

>     Starting photon energy for which the dielectric function is calculated (in eV)

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Emax | REAL
Default: | 30.0

>     Highest photon energy for which the dielectric function is calculated (in eV)

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DeltaE | REAL
Default: | 0.05

>     Energy step with which the dielectric function is calculated (in eV)

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This file has been created by helpdoc utility on Sat Mar 18 15:50:17 CET 2023.