Input File Description

Program: turbo_spectrum.x / turboTDDFPT / Quantum Espresso (version: 6.2)

TABLE OF CONTENTS

INTRODUCTION

&lr_input

prefix | outdir | verbosity | itermax0 | itermax | extrapolation | epsil | units | start | end | increment | ipol | eels | td | eign_file

INTRODUCTION

    Input data format: { } = optional, [ ] = it depends.

All quantities whose dimensions are not explicitly specified are in
RYDBERG ATOMIC UNITS

BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE

Comment lines in namelists can be introduced by a "!", exactly as in
fortran code. Comments lines in ``cards'' can be introduced by
either a "!" or a "#" character in the first position of a line.

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

&lr_input
  ...
/
   

Namelist: &lr_input

This namelist is always needed !

prefix CHARACTER
Default: 'pwscf'
Sets the prefix for generated and read files. The files
generated by the ground state pw.x run should have this
same prefix.
         
outdir CHARACTER
Default: './'
The directory that contains the run critical files, which
include the files generated by ground state pw.x run.
         
verbosity INTEGER
Default: 1
This integer variable controls the amount of information
written to standard output.
         
itermax0 INTEGER
Default: 500
Number of Lanczos coefficients to be read from the file.
         
itermax INTEGER
Default: 500
The total number of Lanczos coefficients that will be
considered in the calculation of the polarizability/absorption
coefficient. If itermax > itermax0, the Lanczos coefficients
in between itermax0+1 and itermax will be extrapolated.
         
extrapolation CHARACTER
Default: 'no'
    Sets the extrapolation scheme. 'osc'= biconstant extrapolation,
'constant'=constant extrapolation and 'no'=no extrapolation.
         
epsil REAL
Default: 0.02
The broadening/damping term (in Rydberg units).
         
units INTEGER
Default: 0
    The unit system used for the output and the start, end and increment
input parameters.

0 = Rydbergs, 1 = Electron volts and 2 = Nanometres per electron volts.
         
start REAL
Default: 0.0
  The polarizability and the absorption coefficient are computed
starting from this value. In units set by the units variable.
         
end REAL
Default: 2.5
  The polarizability and the absorption coefficient are computed
up to this value. In units set by the units variable.
         
increment REAL
Default: 0.001
  Incremental step used to define the mesh between start and end.
In units set by the units variable.
         
ipol INTEGER
Default: 1
An integer variable that determines which element of the
dynamical polarizability will be computed:
1 -> alpha_xx(omega), 2 -> alpha_yy(omega), and
3 -> alpha_zz(omega). When set to 4, three Lanczos chains
are sequentially performed and the full polarizability
tensor and the absorption coefficient are computed.
         
eels LOGICAL
Default: .false.
Must be set to .true. for EELS. EELS-specific operations
will be performed.
         
td CHARACTER
Default: 'lanczos'
When set to 'lanczos', a calculation of the spectrum is
performed using the Lanczos coefficients.
When set to 'davidson' or 'david', a calculation of the
spectrum is performed using the eigenvalues computed
using the Davidson algorithm. See the variable 'eign_file'.
         
eign_file CHARACTER
Default: 'pwscf.eigen'
The name of the file produced by the turbo_davidson.x code,
in which are written the eigenvalues.
         
This file has been created by helpdoc utility on Mon Oct 23 19:37:28 CEST 2017.