Note
Click here to download the full example code
Phonon Bands with/without ASRΒΆ
This example shows how to plot a phonon band structure with and without imposing the acoustic sum rule at the Gamma point.
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()
from abipy import abilab
import abipy.data as abidata
# Open DDB file
filepath = abidata.ref_file("mp-1009129-9x9x10q_ebecs_DDB")
ddb = abilab.abiopen(filepath)
# This method computes the phonon bands and DOS by calling anaddb
# with different values of asr and returns a PhononBandsPlotter object.
plotter = ddb.anacompare_asr(asr_list=(0, 2))
plotter.combiplot()
# Set nqsmall to 0 to disable DOS computation.
plotter = ddb.anacompare_asr(asr_list=(0, 2), nqsmall=0, ndivsm=10)
plotter.gridplot()
ddb.close()
Total running time of the script: ( 0 minutes 35.354 seconds)