def calculate_phonons(x):
# Setup crystal and EMT calculator
atoms = bulk('Al', 'fcc', a=x) #4.05)
# Phonon calculator
N = 7
ph = Phonons(atoms, EMT(), supercell=(N, N, N), delta=0.05)
ph.run()
# Read forces and assemble the dynamical matrix
ph.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)
forces = ph.get_force_constant()
print(forces)
# Plot the band structure and DOS:
import matplotlib.pyplot as plt
fig = plt.figure(1, figsize=(8, 4), dpi=300)
ax = fig.add_axes([.12, .07, .67, .85])
emax = 0.035
bs.plot(ax=ax, emin=-0.01, emax=emax)
dosax = fig.add_axes([.8, .07, .17, .85])
dosax.fill_between(dos.weights[0],
dos.energy,
y2=0,
color='grey',
edgecolor='k',
lw=1)
dosax.set_ylim(-0.01, emax)
dosax.set_yticks([])
dosax.set_xticks([])
dosax.set_xlabel("DOS", fontsize=18)
fig.savefig('Al_phonon.png')
return
from ase.phonons import Phonons
# Setup crystal and EMT calculator
atoms = bulk('Al', 'fcc', a=4.05)
# Phonon calculator
N = 7
ph = Phonons(atoms, EMT(), supercell=(N, N, N), delta=0.05)
ph.run()
# Read forces and assemble the dynamical matrix
ph.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)
# Plot the band structure and DOS:
import matplotlib.pyplot as plt
fig = plt.figure(1, figsize=(7, 4))
ax = fig.add_axes([.12, .07, .67, .85])
emax = 0.035
bs.plot(ax=ax, emin=0.0, emax=emax)
dosax = fig.add_axes([.8, .07, .17, .85])
dosax.fill_between(dos.weights[0],
dos.energy,
y2=0,
