perl-dispersion-dos

Perl scripts to generate phonon dispersion and DOS plots from CASTEP calculations

This repo contains a public copy of the phonon/bandstructure dispersion and DOS plotting scripts from the CASTEP distribution.

These scripts read the .phonon or .bands output files written by CASTEP containing the phonon and electronic eigenvalues respectively, and generate near publication-quality plots.

Both will generate easy to parse, tabular data, or of invoked with the -xg or -gp flag will directly invoke either the xmgrace or gnuplot plotting packages.

dispersion.pl

Example dispersion.pl -xg -symmetry fcc <seed>.phonon

Usage:

• -xg Write a script and invoke GRACE to plot data.
• -gp Write a script and invoke GNUPLOT to plot data.
• -mono Create monochrome xmgrace plot
• -ps Invoke GRACE to plot data and write as a PostScript file.
• -eps Invoke GRACE to plot data and write as an encapsulated PostScript (EPS) file.
• -np Do not plot data, write a GRACE script.
• -nj Do not attempt to perform eigenvector matching on phonon data for joined dispersion plots
• -bs Read band-structure from <>.castep or <>.bands.
• -up Extract and plot only spin up from <>.castep or <>.bands (implies -bs).
• -down Extract and plot only spin down from <>.castep or <>.bands (implies -bs).
• -symmetry SYM Label plot according to Brillouin Zone of SYM=sc/fcc/bcc/hexagonal/tetragonal/orthorhombic....
• -expt FILE Read experimental data from EXPT and overplot.
• -dat Reread standard output from previous run and plot.
• -ftol f Set maximum discrepancy tolerance for phonon branch joining.
• -sf s Multiply frequencies by scaling factor of s.
• -units s Convert output to specified units for plotting.
• -v Be verbose about progres

dos.pl

Example dos.pl -xg -w 10 <seedname>.phonon

• -gp Write a script and invoke GNUPLOT to plot data.
• -ps Invoke GRACE to plot data and write as a PostScript file.
• -eps Invoke GRACE to plot data and write as an encapsulated PostScript (EPS) file.
• -np Do not plot data, write a GRACE script.
• -bs Read band-structure from <>.castep or <>.bands.
• -mirror Plot spin-polarized electronic DOS using "mirror" plot.
• -b w Set histogram resolution for binning (eV or cm**-1).
• -ir Extract ir intensities and model (fundamentals-only) ir spectrum from .phonon.
• -raman Extract raman intensities and model (fundamentals-only) raman spectrum from .phonon.
• -temp T Temperature to use (in raman spectrum modelling).
• -expt FILE Read experimental data from EXPT and overplot.
• -dat Reread standard output from previous run and plot.
• -w s Set Gaussian/Lorentzian FWHM for broadening.
• -lorentz Use Lorentzian broadening instead of Gaussian
• -units s Convert output to specified units for plotting.
• -v Be verbose about progress
• -z Print zero-point energy