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*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: turbo_spectrum.x / turboTDDFPT / Quantum Espresso (version: 6.6)
------------------------------------------------------------------------
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 !
+--------------------------------------------------------------------
Variable: prefix
Type: CHARACTER
Default: 'pwscf'
Description: Sets the prefix for generated and read files. The files
generated by the ground state pw.x run should have this
same prefix.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: outdir
Type: CHARACTER
Default: './'
Description: The directory that contains the run critical files, which
include the files generated by ground state pw.x run.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: verbosity
Type: INTEGER
Default: 1
Description: This integer variable controls the amount of information
written to standard output.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: itermax0
Type: INTEGER
Default: 500
Description: Number of Lanczos coefficients to be read from the file.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: itermax
Type: INTEGER
Default: 500
Description: 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.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: extrapolation
Type: CHARACTER
Default: 'no'
Description: Sets the extrapolation scheme. 'osc'= biconstant extrapolation,
'constant'=constant extrapolation and 'no'=no extrapolation.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: epsil
Type: REAL
Default: 0.02
Description: The broadening/damping term (in Rydberg units).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: units
Type: INTEGER
Default: 0
Description: 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.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: start
Type: REAL
Default: 0.0
Description: The polarizability and the absorption coefficient are computed
starting from this value. In units set by the units variable.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: end
Type: REAL
Default: 2.5
Description: The polarizability and the absorption coefficient are computed
up to this value. In units set by the units variable.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: increment
Type: REAL
Default: 0.001
Description: Incremental step used to define the mesh between start and end.
In units set by the units variable.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: ipol
Type: INTEGER
Default: 1
Description: 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.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: eels
Type: LOGICAL
Default: .false.
Description: Must be set to .true. for EELS. EELS-specific operations
will be performed.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: td
Type: CHARACTER
Default: 'lanczos'
Description: 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'.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: eign_file
Type: CHARACTER
Default: 'pwscf.eigen'
Description: The name of the file produced by the turbo_davidson.x code,
in which are written the eigenvalues.
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
This file has been created by helpdoc utility on Wed Dec 02 08:04:50 CET 2020
|
