*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: turbo_spectrum.x / turboTDDFPT / Quantum Espresso (version: 6.1) ------------------------------------------------------------------------ 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 ... / ======================================================================== 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 Fri Mar 03 06:56:39 UTC 2017