*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: turbo_eels.x / turboEELS / Quantum ESPRESSO (version: 7.5) ------------------------------------------------------------------------ Input data format: { } = optional, [ ] = it depends. All quantities whose dimensions are not explicitly specified are in RYDBERG ATOMIC UNITS BEWARE: TABS, DOS 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 ... / &LR_CONTROL ... / ======================================================================== 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 must 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: restart Type: LOGICAL Default: .false. Description: When set to .true., turbo_eels.x will attempt to restart from a previous interrupted calculation. (see "restart_step" variable). Beware, if set to .false. turbo_eels.x will OVERWRITE any previous runs. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: restart_step Type: INTEGER Default: itermax Description: The code writes restart files every restart_step iterations. Restart files are automatically written at the end of itermax Lanczos steps. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lr_verbosity Type: INTEGER Default: 1 Description: This integer variable controls the amount of information written to standard output. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: disk_io Type: CHARACTER Default: 'default' Description: Fine control of disk usage. Currently only 'reduced' is supported where no restart files are written, apart from the 'default' mode. +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== NAMELIST: &LR_CONTROL +-------------------------------------------------------------------- Variable: approximation Type: CHARACTER Default: 'TDDFT' Description: A string describing a level of theory: 'TDDFT' : Time-Dependent Local Density Approximation or Time-Dependent Generalized Gradient Approximation (depending on the XC functional) 'IPA' : Independent Particle Approximation (IPA) 'RPA_with_CLFE' : Random Phase Approximation (RPA) with Crystal Local Field Effects (CLFE) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: q1, q2, q3 Type: REAL Default: 1.0, 1.0, 1.0 Description: The values of the transferred momentum q = (q1, q2, q3) in Cartesian coordinates in units of 2pi/a, where "a" is the lattice parameter. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: calculator Type: CHARACTER Default: 'lanczos' Description: Variable that controls which algorithm is used to compute EELS spectra. 'lanczos' : corresponds to the Lanczos recursive algorithm 'sternheimer' : corresponds to the Sternheimer algorithm +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: itermax Type: INTEGER Default: 500 Description: When "calculator" = 'lanczos', "itermax" is the maximum number of Lanczos iterations that will be performed. When "calculator" = 'sternheimer', "itermax" is the maximum number of iterations in a SCF step for each frequency. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: pseudo_hermitian Type: LOGICAL Default: .true. Description: This variable is used only when "calculator" = 'lanczos'. When set to .true. the pseudo-Hermitian Lanczos algorithm is used. When set to .false. the non-Hermitian Lanczos biorthogonalization algorithm is used (which is two times slower). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: alpha_mix(i) Type: REAL Default: alpha_mix(1)=0.7 Description: This variable is used only when "calculator" = 'sternheimer'. Mixing parameter (for the i-th iteration) for updating the response SCF potential using the modified Broyden method: D.D. Johnson, PRB 38, 12807 (1988). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: epsil Type: REAL Default: 0.02 Description: This variable is used only when "calculator" = 'sternheimer'. The broadening/damping term (in Rydberg units). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: units Type: INTEGER Default: 0 Description: This variable is used only when "calculator" = 'sternheimer'. The unit system used for the output, for "start", "end", and "increment" input parameters. 0 = Rydbergs, 1 = Electron volts. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: start Type: REAL Default: 0.0 See: end, increment Description: This variable is used only when "calculator" = 'sternheimer'. "start" is the value of frequency starting from which the susceptibility and the loss function (-Im(1/eps)) will be computed. "start" is specified in units controlled by "units". +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: end Type: REAL Default: 2.5 See: start, increment Description: This variable is used only when "calculator" = 'sternheimer'. "end" is the value of frequency up to which the susceptibility and the loss function (-Im(1/eps)) will be computed. "end" is specified in units controlled by "units". +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: increment Type: REAL Default: 0.001 See: start, end Description: This variable is used only when "calculator" = 'sternheimer'. "increment" is an incremental step used to define the mesh of frequencies between "start" and "end". "increment" is specified in units controlled by "units". +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ethr_nscf Type: REAL Default: 1.D-11 Description: Threshold for the convergence of eigenvalues during the iterative diagonalization of the Hamiltonian in the non-self-consistent-field (NSCF) calculation at k and k+q points. Note, this quantity is NOT extensive. +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== This file has been created by helpdoc utility on Wed Sep 03 14:26:49 CEST 2025