[ase-users] Phonon calculation

[Reza Behjatmanesh-Ardakani]

Hi,
How can we derive phonon frequencies vs. k-points in a separate file for
drawing with other codes than matplotlib.

This is example for Al in ASE site:

================================================

from ase.build import bulkfrom ase.calculators.emt import EMTfrom
ase.phonons import Phonons
# Setup crystal and EMT calculatoratoms = bulk('Al', 'fcc', a=4.05)
# Phonon calculatorN = 7ph = Phonons(atoms, EMT(), supercell=(N, N,
N), delta=0.05)ph.run()
# Read forces and assemble the dynamical matrixph.read(acoustic=True)ph.clean()
path = atoms.cell.bandpath('GXULGK', npoints=100)bs =
ph.get_band_structure(path)
dos = ph.get_dos(kpts=(20, 20, 20)).sample_grid(npts=100, width=1e-3

=================================================

We need a two column file containing phonons frequencies (y-axis
values) and k-points in a simple number (x-axis values)


Thanks
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