*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: dynmat.x / PWscf / Quantum Espresso (version: 6.1) ------------------------------------------------------------------------ Purpose of dynmat.x: - reads a dynamical matrix file produced by the phonon code - adds the non-analytical part (if Z* and epsilon are read from file), applies the chosen Acoustic Sum Rule (if q=0) - diagonalise the dynamical matrix - calculates IR and Raman cross sections (if Z* and Raman tensors are read from file, respectively) - writes the results to files, both for inspection and for plotting Structure of the input data: ======================================================================== &INPUT ...specs of namelist variables... / ======================================================================== NAMELIST: &INPUT +-------------------------------------------------------------------- Variable: fildyn Type: CHARACTER Description: input file containing the dynamical matrix Default: 'matdyn' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: q(i), i=1,3 Type: REAL Description: calculate LO modes (add non-analytic terms) along the direction q (Cartesian axis) Default: q = (0,0,0) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: amass(i), i=1,ntyp Type: REAL Description: mass for each atom type Default: amass is read from file "fildyn" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: asr Type: CHARACTER Default: 'no' Description: Indicates the type of Acoustic Sum Rule imposed. Allowed values: 'no' : no Acoustic Sum Rules imposed (default) 'simple' : previous implementation of the asr used (3 translational asr imposed by correction of the diagonal elements of the dynamical matrix) 'crystal' : 3 translational asr imposed by optimized correction of the dyn. matrix (projection) 'one-dim' : 3 translational asr + 1 rotational asr imposed by optimized correction of the dyn. mat. (the rotation axis is the direction of periodicity; it will work only if this axis considered is one of the Cartesian axis). 'zero-dim' : 3 translational asr + 3 rotational asr imposed by optimized correction of the dyn. mat. Note that in certain cases, not all the rotational asr can be applied (e.g. if there are only 2 atoms in a molecule or if all the atoms are aligned, etc.). In these cases the supplementary asr are canceled during the orthonormalization procedure (see below). Finally, in all cases except 'no' a simple correction on the effective charges is performed (same as in the previous implementation). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: axis Type: INTEGER Description: indicates the rotation axis for a 1D system (1=Ox, 2=Oy, 3=Oz) Default: 3 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lperm Type: LOGICAL Description: if .true. then calculate Gamma-point mode contributions to dielectric permittivity tensor Default: .false. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lplasma Type: LOGICAL Description: if .true. then calculate Gamma-point mode effective plasma frequencies, automatically triggers "lperm" = .true. Default: .false. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: filout Type: CHARACTER Description: output file containing phonon frequencies and normalized phonon displacements (i.e. eigenvectors divided by the square root of the mass and then normalized; they are not orthogonal) Default: 'dynmat.out' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fileig Type: CHARACTER Description: output file containing phonon frequencies and eigenvectors of the dynamical matrix (they are orthogonal) Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: filmol Type: CHARACTER Description: as above, in a format suitable for molden Default: 'dynmat.mold' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: filxsf Type: CHARACTER Description: as above, in axsf format suitable for xcrysden Default: 'dynmat.axsf' +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== This file has been created by helpdoc utility on Fri Mar 03 06:56:17 UTC 2017