#!/usr/bin/env python
#
# This example shows how to plot the phonon band structure of AlAs.
# See tutorial/lesson_rf2.html
# FIXME: LO-TO splitting and phonon displacements instead of eigenvectors.
from abipy.abilab import PhononBands, PHDOS_Reader, PHDOS_File
import abipy.data as abidata
# Path to the PHBST file produced by anaddb.
phbst_file = abidata.ref_file("trf2_5.out_PHBST.nc")
# Create the object from file.
phbands = PhononBands.from_file(phbst_file)
# Read the Phonon DOS from the netcd file produced by anaddb (prtdos 2)
phdos_file = abidata.ref_file("trf2_5.out_PHDOS.nc")
with PHDOS_Reader(phdos_file) as r:
phdos = r.read_phdos()
# plot phonon bands and DOS.
phbands.plot_with_phdos(phdos, title="AlAs Phonon bands and DOS")
#!/usr/bin/env python
#
# This example shows how to plot the phonon band structure with markers.
from abipy.abilab import PhononBands
import abipy.data as abidata
# Create the object from file.
phbands = PhononBands.from_file(abidata.ref_file("trf2_5.out_PHBST.nc"))
# Create the marker. Here we just use the phonon frequency as size of the marker.
x = []
for q in range(phbands.num_qpoints):
x.extend(phbands.num_branches * [q])
xys = [ x,
phbands.phfreqs.ravel(),
phbands.phfreqs.ravel(),
]
phbands.set_marker("fake marker", xys)
# Plot the phonon frequencies. Note that the labels for the q-points
# are found automatically by searching in an internal database.
phbands.plot(title="AlAs phonon band structure with omega(q, nu) as marker", marker="fake marker:10000")
#!/usr/bin/env python
#
# This example shows how to plot the phonon fatbands of AlAs.
# See tutorial/lesson_rf2.html
from abipy.abilab import PhononBands
import abipy.data as abidata
# Path to the PHBST file produced by anaddb.
filename = abidata.ref_file("trf2_5.out_PHBST.nc")
# Create the object from file.
phbands = PhononBands.from_file(filename)
# Mapping reduced coordinates -> labels
qlabels = {
(0, 0, 0): "$\Gamma$",
(0.375, 0.375, 0.75): "K",
(0.5, 0.5, 1.0): "X",
(0.5, 0.5, 0.5): "L",
(0.5, 0.0, 0.5): "X",
(0.5, 0.25, 0.75): "W",
}
# Plot the phonon band structure.
phbands.plot_fatbands(title="AlAs phonon fatbands without LO-TO splitting", qlabels=qlabels)
