mirror of https://gitlab.com/QEF/q-e.git
184 lines
7.3 KiB
Plaintext
184 lines
7.3 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: turbo_spectrum.x / turboTDDFPT / Quantum Espresso (version: 6.4)
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------------------------------------------------------------------------
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Input data format: { } = optional, [ ] = it depends.
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All quantities whose dimensions are not explicitly specified are in
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RYDBERG ATOMIC UNITS
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BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
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Comment lines in namelists can be introduced by a "!", exactly as in
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fortran code. Comments lines in ``cards'' can be introduced by
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either a "!" or a "#" character in the first position of a line.
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Structure of the input data:
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===============================================================================
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&lr_input
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...
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/
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========================================================================
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NAMELIST: &lr_input
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THIS NAMELIST IS ALWAYS NEEDED !
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Default: 'pwscf'
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Description: Sets the prefix for generated and read files. The files
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generated by the ground state pw.x run should have this
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same prefix.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Default: './'
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Description: The directory that contains the run critical files, which
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include the files generated by ground state pw.x run.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: verbosity
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Type: INTEGER
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Default: 1
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Description: This integer variable controls the amount of information
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written to standard output.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: itermax0
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Type: INTEGER
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Default: 500
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Description: Number of Lanczos coefficients to be read from the file.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: itermax
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Type: INTEGER
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Default: 500
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Description: The total number of Lanczos coefficients that will be
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considered in the calculation of the polarizability/absorption
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coefficient. If itermax > itermax0, the Lanczos coefficients
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in between itermax0+1 and itermax will be extrapolated.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: extrapolation
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Type: CHARACTER
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Default: 'no'
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Description: Sets the extrapolation scheme. 'osc'= biconstant extrapolation,
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'constant'=constant extrapolation and 'no'=no extrapolation.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: epsil
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Type: REAL
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Default: 0.02
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Description: The broadening/damping term (in Rydberg units).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: units
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Type: INTEGER
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Default: 0
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Description: The unit system used for the output and the start, end and increment
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input parameters.
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0 = Rydbergs, 1 = Electron volts and 2 = Nanometres per electron volts.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: start
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Type: REAL
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Default: 0.0
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Description: The polarizability and the absorption coefficient are computed
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starting from this value. In units set by the units variable.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: end
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Type: REAL
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Default: 2.5
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Description: The polarizability and the absorption coefficient are computed
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up to this value. In units set by the units variable.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: increment
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Type: REAL
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Default: 0.001
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Description: Incremental step used to define the mesh between start and end.
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In units set by the units variable.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ipol
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Type: INTEGER
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Default: 1
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Description: An integer variable that determines which element of the
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dynamical polarizability will be computed:
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1 -> alpha_xx(omega), 2 -> alpha_yy(omega), and
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3 -> alpha_zz(omega). When set to 4, three Lanczos chains
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are sequentially performed and the full polarizability
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tensor and the absorption coefficient are computed.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: eels
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Type: LOGICAL
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Default: .false.
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Description: Must be set to .true. for EELS. EELS-specific operations
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will be performed.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: td
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Type: CHARACTER
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Default: 'lanczos'
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Description: When set to 'lanczos', a calculation of the spectrum is
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performed using the Lanczos coefficients.
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When set to 'davidson' or 'david', a calculation of the
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spectrum is performed using the eigenvalues computed
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using the Davidson algorithm. See the variable 'eign_file'.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: eign_file
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Type: CHARACTER
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Default: 'pwscf.eigen'
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Description: The name of the file produced by the turbo_davidson.x code,
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in which are written the eigenvalues.
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Fri Mar 01 17:57:33 CET 2019
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