Input File Description

Program: pw2gw.x / PWscf / Quantum ESPRESSO (version: 7.3.1)

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.
         
outdir STRING
Default: "./"
the scratch directory where the massive data-files are written
         
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'"
         
qplda LOGICAL
Default: .FALSE.
if .TRUE. write the interface file "QPLDA" to GW and BSE codes (chisig, dpforexc).
         
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.
         
vkb LOGICAL
Default: .FALSE.
    if .TRUE. use Kleyman-Bylander projectors to write additional informatio into fort.15 file
(Still in development)
         
Emin REAL
Default: 0.0
Starting photon energy for which the dielectric function is calculated (in eV)
         
Emax REAL
Default: 30.0
Highest photon energy for which the dielectric function is calculated (in eV)
         
DeltaE REAL
Default: 0.05
Energy step with which the dielectric function is calculated (in eV)
         
This file has been created by helpdoc utility on Fri Dec 15 09:55:22 CET 2023.