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)
|
|
| |