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,