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intensity-map-script.rst

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euphonic-intensity-map

The euphonic-intensity-map program can be used to plot a 2D intensity map either along a specific trajectory from precalculated phonon frequencies and eigenvectors, or along a recommended reciprocal space path from force constants.

For example, to plot a DOS-weighted intensity map from CASTEP force constants along a recommended q-point path, in units of 1/cm with an energy broadening of 15 1/cm, one could run:

euphonic-intensity-map quartz.castep_bin --weighting dos --energy-unit 1/cm --energy-broadening 15

2D intensity map with a path through reciprocal space on the x-axis, and energy on the y axis, showing dos-weighted intensities for quartz. It has been broadened by 15 1/cm and the y-axis is in 1/cm.

Or, to plot coherent inelastic neutron scattering intensities from CASTEP phonon frequencies, with 1000 energy bins and a broadening of 1.5 meV:

euphonic-intensity-map La2Zr2O7.phonon --weighting coherent --ebins 1000 --energy-broadening 1.5

2D intensity map with a path through reciprocal space on the x-axis, and energy on the y axis, showing coherent inelastic neutron scattering intensities for La2Zr2O7. It has been broadened by 1.5 meV and the y-axis is in default energy units meV.

To see all the command line options, run:

euphonic-intensity-map -h

You can also see the available command line options below. For information on advanced plot styling, see :ref:`styling`.

Command Line Options

.. argparse::
   :module: euphonic.cli.intensity_map
   :func: get_parser
   :prog: euphonic-intensity-map