Input File Description

Program: pw2gw.x / PWscf / Quantum Espresso (version: 6.x)

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")

   

Namelist: &INPUTPP

prefix CHARACTER
prefix of files saved by program pw.x
         
outdir CHARACTER
Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise
directory containing the input data, i.e. the same as in pw.x
         
what CHARACTER
Default: 'gw'
'gw'    = Calculate dipole optical matrix elements (use for norm-conserving pseudopotentials)
          and imaginary part of the dielectric function.
          If qplda = .true., write the interface file "QPLDA" to GW and BSE codes (chisig, dpforexc).
'gmaps' = write g-maps for each processor in a file "fort.'100 + processor number'"
         
qplda LOGICAL
Default: .false.
  .true.  = Write the interface file "QPLDA" to GW and BSE codes (chisig, dpforexc).
  .false. = Skip this step.
         
vxcdiag LOGICAL
Default: .false.
  .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.
  .false. = Skip this step.
         
vkb LOGICAL
Default: .false.
  .true.  = Use Kleyman-Bylander projectors to write additional informatio into fort.15 file
            (Still in development)
  .false. = Skip this step.
         
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)