dispersion.py Script¶
dispersion.py can be used to plot precalculated frequencies from a CASTEP
.phonon file. For example, to plot from a quartz.phonon
file, run:
dispersion.py quartz.phonon
To see all the command line options, run:
dispersion.py -h
You can also see the available command line options below
Command Line Options¶
Extract band structure data from a .phonon file and plot it with matplotlib
usage: dispersion.py [-h] [-unit UNIT] [-s S] [-reorder] [-btol BTOL] filename
Positional Arguments¶
| filename | The .phonon file to extract the data from |
Named Arguments¶
| -unit | Convert frequencies to specified units for plotting (e.g 1/cm Default: “meV” |
| -s | Save resulting plot to a file with this name |
Dispersion arguments¶
Arguments specific to plotting the band structure
| -reorder | Try to determine branch crossings from eigenvectors and rearrange frequencies accordingly Default: False |
| -btol | The tolerance for plotting sections of reciprocal space on different subplots, as a fraction of the median distance between q-points Default: 10.0 |