Analyze phonon structure¶
Once FORCES or FORCE_CONSTANTS is prepared, analyzing phonon, e.g., DOS, PDOS, band structure, or thermal properties, is easy. Phonopy provides several ways to show those results. You can execute them via Command options and Setting tags.
Density of states¶
See DOS related tags. Smearing parameter is set by --sigma (Smearing width (–sigma)).
Band structure¶
Thermal properties¶
Helmholtz free energy, heat capacity at constant volume, and entropy at temperatures are calculated using -t option. See Thermal properties (-t, –tmax, –tmin, –tstep).
Animation¶
Phonon mode is visualized by animation. See Create animation file.
Plot and output¶
The results of DOS, PDOS, band structure, and thermal properties are immediately plotted by specifying -p option (Graph plotting (-p)). When -s option is set together with the -p option, the plot is stored in the PDF file (Save graph plotting to PDF file (-p -s)). In addition those results are saved as test data in output files (Output files), too.