Gruneisen parametersΒΆ

This example shows how to analyze the Gruneisen parameters computed by anaddb via finite difference. See also v8/Input/t45.in

  • ../_images/sphx_glr_plot_gruneisen_001.png
  • ../_images/sphx_glr_plot_gruneisen_002.png
  • ../_images/sphx_glr_plot_gruneisen_003.png
  • ../_images/sphx_glr_plot_gruneisen_004.png
  • ../_images/sphx_glr_plot_gruneisen_005.png
  • ../_images/sphx_glr_plot_gruneisen_006.png

Out:

/Users/gmatteo/git_repos/pymatgen/pymatgen/util/plotting.py:550: UserWarning: Matplotlib is currently using agg, which is a non-GUI backend, so cannot show the figure.
  plt.show()
/Users/gmatteo/git_repos/pymatgen/pymatgen/util/plotting.py:550: UserWarning: Matplotlib is currently using agg, which is a non-GUI backend, so cannot show the figure.
  plt.show()
/Users/gmatteo/git_repos/pymatgen/pymatgen/util/plotting.py:550: UserWarning: Matplotlib is currently using agg, which is a non-GUI backend, so cannot show the figure.
  plt.show()
/Users/gmatteo/git_repos/pymatgen/pymatgen/util/plotting.py:550: UserWarning: Matplotlib is currently using agg, which is a non-GUI backend, so cannot show the figure.
  plt.show()
/Users/gmatteo/git_repos/pymatgen/pymatgen/util/plotting.py:550: UserWarning: Matplotlib is currently using agg, which is a non-GUI backend, so cannot show the figure.
  plt.show()

from __future__ import print_function, division

import abipy.data as abidata
from abipy import abilab

# Open the file with abiopen
# (alternatively one can use the shell and `abiopen.py OUT_GRUNS.nc -nb`
# to open the file in a jupyter notebook.
ncfile = abilab.abiopen(abidata.ref_file("mg2si_GRUNS.nc"))

# 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.")

ncfile.plot_phbands_with_gruns(fill_with="gruns_fd", 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()
plotter.combiboxplot()

ncfile.close()

Total running time of the script: ( 0 minutes 2.082 seconds)

Gallery generated by Sphinx-Gallery