mirror of https://gitlab.com/QEF/q-e.git
255 lines
10 KiB
Plaintext
255 lines
10 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_eels.x / turboEELS / Quantum ESPRESSO (version: 7.4)
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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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&LR_CONTROL
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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 must 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: restart
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Type: LOGICAL
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Default: .false.
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Description: When set to .true., turbo_eels.x will attempt to restart
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from a previous interrupted calculation. (see "restart_step"
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variable).
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Beware, if set to .false. turbo_eels.x will OVERWRITE any
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previous runs.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: restart_step
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Type: INTEGER
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Default: itermax
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Description: The code writes restart files every restart_step iterations.
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Restart files are automatically written at the end of
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itermax Lanczos steps.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lr_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: disk_io
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Type: CHARACTER
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Default: 'default'
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Description: Fine control of disk usage. Currently only 'reduced' is
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supported where no restart files are written, apart from
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the 'default' mode.
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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========================================================================
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NAMELIST: &LR_CONTROL
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+--------------------------------------------------------------------
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Variable: approximation
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Type: CHARACTER
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Default: 'TDDFT'
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Description:
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A string describing a level of theory:
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'TDDFT' :
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Time-Dependent Local Density Approximation or
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Time-Dependent Generalized Gradient Approximation
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(depending on the XC functional)
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'IPA' :
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Independent Particle Approximation (IPA)
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'RPA_with_CLFE' :
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Random Phase Approximation (RPA) with
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Crystal Local Field Effects (CLFE)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: q1, q2, q3
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Type: REAL
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Default: 1.0, 1.0, 1.0
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Description: The values of the transferred momentum q = (q1, q2, q3)
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in Cartesian coordinates in units of 2pi/a, where
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"a" is the lattice parameter.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: calculator
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Type: CHARACTER
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Default: 'lanczos'
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Description:
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Variable that controls which algorithm is used to compute EELS spectra.
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'lanczos' :
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corresponds to the Lanczos recursive algorithm
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'sternheimer' :
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corresponds to the Sternheimer algorithm
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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: When "calculator" = 'lanczos', "itermax" is the
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maximum number of Lanczos iterations that will be performed.
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When "calculator" = 'sternheimer', "itermax" is the
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maximum number of iterations in a SCF step for each frequency.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: pseudo_hermitian
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Type: LOGICAL
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Default: .true.
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Description: This variable is used only when "calculator" = 'lanczos'.
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When set to .true. the pseudo-Hermitian Lanczos algorithm is
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used. When set to .false. the non-Hermitian Lanczos
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biorthogonalization algorithm is used (which is two times slower).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: alpha_mix(i)
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Type: REAL
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Default: alpha_mix(1)=0.7
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Description: This variable is used only when "calculator" = 'sternheimer'.
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Mixing parameter (for the i-th iteration) for updating
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the response SCF potential using the modified Broyden
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method: D.D. Johnson, PRB 38, 12807 (1988).
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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: This variable is used only when "calculator" = 'sternheimer'.
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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: This variable is used only when "calculator" = 'sternheimer'.
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The unit system used for the output, for "start", "end",
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and "increment" input parameters.
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0 = Rydbergs, 1 = 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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See: end, increment
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Description: This variable is used only when "calculator" = 'sternheimer'.
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"start" is the value of frequency starting from which the
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susceptibility and the loss function (-Im(1/eps)) will be computed.
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"start" is specified in units controlled by "units".
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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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See: start, increment
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Description: This variable is used only when "calculator" = 'sternheimer'.
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"end" is the value of frequency up to which the
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susceptibility and the loss function (-Im(1/eps)) will be computed.
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"end" is specified in units controlled by "units".
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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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See: start, end
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Description: This variable is used only when "calculator" = 'sternheimer'.
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"increment" is an incremental step used to define the mesh
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of frequencies between "start" and "end".
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"increment" is specified in units controlled by "units".
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ethr_nscf
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Type: REAL
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Default: 1.D-11
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Description: Threshold for the convergence of eigenvalues during
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the iterative diagonalization of the Hamiltonian in
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the non-self-consistent-field (NSCF) calculation at
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k and k+q points. Note, this quantity is NOT extensive.
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Wed Oct 16 19:24:06 CEST 2024
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