input_description -distribution {Quantum Espresso} -package turboTDDFPT -program turbo_spectrum.x { toc {} intro { 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 { label { This namelist is always needed ! } var prefix -type CHARACTER { default { 'pwscf' } info { Sets the prefix for generated and read files. The files generated by the ground state pw.x run should have this same prefix. } } var outdir -type CHARACTER { default { './' } info { The directory that contains the run critical files, which include the files generated by ground state pw.x run. } } var verbosity -type INTEGER { default {1} info { This integer variable controls the amount of information written to standard output. } } var itermax0 -type INTEGER { default {500} info { Number of Lanczos coefficients to be read from the file. } } var itermax -type INTEGER { default {500} info { 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. } } var extrapolation -type CHARACTER { default {'no'} info { Sets the extrapolation scheme. 'osc'= biconstant extrapolation, 'constant'=constant extrapolation and 'no'=no extrapolation. } } var epsil -type REAL { default {0.02} info { The broadening/damping term (in Rydberg units). } } var units -type INTEGER { default {0} info { 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. } } var start -type REAL { default {0.0} info { The polarizability and the absorption coefficient are computed starting from this value. In units set by the units variable. } } var end -type REAL { default {2.5} info { The polarizability and the absorption coefficient are computed up to this value. In units set by the units variable. } } var increment -type REAL { default {0.001} info { Incremental step used to define the mesh between start and end. In units set by the units variable. } } var ipol -type INTEGER { default {1} info { 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. } } var eels -type LOGICAL { default {.false.} info { Must be set to .true. for EELS. EELS-specific operations will be performed. } } var td -type CHARACTER { default {'lanczos'} info { 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'. } } var eign_file -type CHARACTER { default {'pwscf.eigen'} info { The name of the file produced by the turbo_davidson.x code, in which are written the eigenvalues. } } } }