Gruneisen parametersΒΆ

This example shows how to analyze the Gruneisen parameters computed by anaddb via finite difference. See also v8/Input/

  • DOSes available in the GRUNS file.
  • Phonon bands with markers proportional to Gruneisen parameters + DOSes, $DOS$, $DOS_{\gamma}$, $DOS_{\gamma^2}$, $DOS_v$, $DOS_{v^2}$
  • Gruneisen along high-symmetry path.
  • Gruneisen parameters with finite differences.
  • Scatter plot with Gruneisen parameters
  • plot gruneisen
import as abidata
from abipy import abilab

# Open the file with abiopen
# Alternatively one can use the shell and ` -nb`
# to open the file in a jupyter notebook.
ncfile = abilab.abiopen(abidata.ref_file(""))

# Plot phonon DOSes computed by anaddb.
ncfile.plot_doses(title="DOSes available in the GRUNS file.")

# Plot phonon bands with markers
# sphinx_gallery_thumbnail_number = 2
ncfile.plot_phbands_with_gruns(title="Phonon bands with markers proportional to Gruneisen parameters + DOSes")

ncfile.plot_gruns_bs(title="Gruneisen along high-symmetry path.")

                               title="Gruneisen parameters with finite differences.", with_doses=None)

ncfile.plot_gruns_scatter(units='cm-1',title="Scatter plot with Gruneisen parameters")

# Construct plotter object to analyze multiple phonon bands.
plotter = ncfile.get_plotter()


Total running time of the script: ( 0 minutes 2.317 seconds)

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